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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    45601 ZYC
    CHEMBL286796
    DB11285
    ZINC000000160496    		 7 C12 H14 O4 InChI=1S/C12H14O4/c1-3-16
    -12(14)7-5-9-4-6-10(13)11
    (8-9)15-2/h4-8,13H,3H2,1-
    2H3/b7-5+;
    ATJVZXXHKSYELS-FNORWQNLSA-N    		 CCOC(=O)C=Cc1ccc(c(c1)OC)O; CCOC(=O)/C=C
    /c1ccc(c(c1)OC)O; CCOC(=O)\C=C\c1ccc(O)c
    (OC)c1; CCOC(=O)C=Cc1ccc(O)c(OC)c1; O=C(
    OCC)\C=C\c1cc(OC)c(O)cc1    		 ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;
    ethyl ferulate
    45602 ZYD
    ZINC000095920986    		 1 C27 H44 O3 InChI=1S/C27H44O3/c1-20-2
    2(18-23(28)19-25(20)29)13
    -12-21-10-8-16-27(17-9-11
    -24(21)27)15-7-5-4-6-14-2
    6(2,3)30/h12-13,23-25,28-
    30H,1,4-11,14-19H2,2-3H3/
    b21-12+,22-13-/t23-,24+,2
    5+,27-/m1/s1;
    FJGYNKGWOKETAA-AXVRRUDCSA-N    		 CC(C)(O)CCCCCC[C@@]12CCC[C@H]1C(/CCC2)=C
    /C=C3/C[C@@H](O)C[C@H](O)C3=C; OC3C(=C)\
    C(=C/C=C1\CCCC2(CCCCCCC(O)(C)C)CCCC12)CC
    (O)C3; CC(C)(CCCCCCC12CCCC1C(=CC=C3CC(CC
    (C3=C)O)O)CCC2)O; CC(C)(CCCCCC[C@@]12CCC
    [C@H]1/C(=C/C=C\3/C[C@H](C[C@@H](C3=C)O)
    O)/CCC2)O; CC(C)(O)CCCCCC[C]12CCC[CH]1C(
    CCC2)=CC=C3C[CH](O)C[CH](O)C3=C    		 (1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
    45603 ZYE
    CHEMBL529838
    ZINC000038998431    		 1 C33 H38 N4 O4 InChI=1S/C33H38N4O4/c1-3-
    36-16-14-27-29(36)19-25(2
    0-30(27)37-15-8-13-32(37)
    39)33(40)35-28(18-23-9-5-
    4-6-10-23)31(38)22-34-21-
    24-11-7-12-26(17-24)41-2/
    h4-7,9-12,14,16-17,19-20,
    28,31,34,38H,3,8,13,15,18
    ,21-22H2,1-2H3,(H,35,40)/
    t28-,31+/m0/s1;
    BARAICYUEPEIRD-QCENPCRXSA-N    		 CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)N[C@@H](C
    c4ccccc4)[C@H](O)CNCc5cccc(OC)c5; CCn1cc
    c2c1cc(cc2N3CCCC3=O)C(=O)N[C@@H](Cc4cccc
    c4)[C@@H](CNCc5cccc(c5)OC)O; CCn1ccc2c1c
    c(cc2N3CCCC3=O)C(=O)NC(Cc4ccccc4)C(CNCc5
    cccc(c5)OC)O; CCn1ccc2c1cc(cc2N3CCCC3=O)
    C(=O)N[CH](Cc4ccccc4)[CH](O)CNCc5cccc(OC
    )c5; O=C5N(c1cc(cc2c1ccn2CC)C(=O)NC(Cc3c
    cccc3)C(O)CNCc4cccc(OC)c4)CCC5    		 N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-1-ETHYL-4-(2-OXOPYRROLIDIN-1-YL)-1H-INDOLE-6-CARBOXAMIDE
    45604 ZYF
    ZINC000098209684    		 3 C37 H53 N5 O12 InChI=1S/C37H53N5O12/c1-2
    5(23-31(44)38-27-16-11-14
    -22-42(52)36(27)49)54-37(
    50)28(39-34(48)29-24-53-3
    5(40-29)26-15-9-10-18-30(
    26)43)17-12-13-21-41(51)3
    2(45)19-7-5-3-2-4-6-8-20-
    33(46)47/h7,9-10,15,18-19
    ,25,27-29,43,51-52H,2-6,8
    ,11-14,16-17,20-24H2,1H3,
    (H,38,44)(H,39,48)(H,46,4
    7)/b19-7-/t25-,27-,28-,29
    -/m0/s1;
    DRNVRDPDTBNRNR-SFCJKLQFSA-N    		 C[C@@H](CC(=O)N[C@H]1CCCCN(C1=O)O)OC(=O)
    [C@H](CCCCN(C(=O)/C=C\CCCCCCCC(=O)O)O)NC
    (=O)[C@@H]2COC(=N2)c3ccccc3O; O=C(NC(C(=
    O)OC(C)CC(=O)NC1C(=O)N(O)CCCC1)CCCCN(O)C
    (=O)\C=C/CCCCCCCC(=O)O)C2N=C(OC2)c3c(O)c
    ccc3; C[CH](CC(=O)N[CH]1CCCCN(O)C1=O)OC(
    =O)[CH](CCCCN(O)C(=O)C=CCCCCCCCC(O)=O)NC
    (=O)[CH]2COC(=N2)c3ccccc3O; C[C@@H](CC(=
    O)N[C@H]1CCCCN(O)C1=O)OC(=O)[C@H](CCCCN(
    O)C(=O)\C=C/CCCCCCCC(O)=O)NC(=O)[C@@H]2C
    OC(=N2)c3ccccc3O; CC(CC(=O)NC1CCCCN(C1=O
    )O)OC(=O)C(CCCCN(C(=O)C=CCCCCCCCC(=O)O)O
    )NC(=O)C2COC(=N2)c3ccccc3O
    45605 ZYG
    ZINC000098209685    		 1 C35 H53 N5 O12 InChI=1S/C35H53N5O12/c1-2
    3(21-29(42)36-25-14-9-12-
    20-40(50)34(25)47)52-35(4
    8)26(37-32(46)27-22-51-33
    (38-27)24-13-7-8-16-28(24
    )41)15-10-11-19-39(49)30(
    43)17-5-3-2-4-6-18-31(44)
    45/h7-8,13,16,23,25-27,35
    ,41,48-50H,2-6,9-12,14-15
    ,17-22H2,1H3,(H,36,42)(H,
    37,46)(H,44,45)/t23-,25-,
    26-,27-,35+/m0/s1;
    IAYIKQLBDQWIRR-QMSOLXAJSA-N    		 C[CH](CC(=O)N[CH]1CCCCN(O)C1=O)O[CH](O)[
    CH](CCCCN(O)C(=O)CCCCCCCC(O)=O)NC(=O)[CH
    ]2COC(=N2)c3ccccc3O; O=C(NC(CCCCN(O)C(=O
    )CCCCCCCC(=O)O)C(O)OC(C)CC(=O)NC1C(=O)N(
    O)CCCC1)C2N=C(OC2)c3c(O)cccc3; CC(CC(=O)
    NC1CCCCN(C1=O)O)OC(C(CCCCN(C(=O)CCCCCCCC
    (=O)O)O)NC(=O)C2COC(=N2)c3ccccc3O)O; C[C
    @@H](CC(=O)N[C@H]1CCCCN(C1=O)O)O[C@H]([C
    @H](CCCCN(C(=O)CCCCCCCC(=O)O)O)NC(=O)[C@
    @H]2COC(=N2)c3ccccc3O)O; C[C@@H](CC(=O)N
    [C@H]1CCCCN(O)C1=O)O[C@@H](O)[C@H](CCCCN
    (O)C(=O)CCCCCCCC(O)=O)NC(=O)[C@@H]2COC(=
    N2)c3ccccc3O
    45606 ZYH
    CHEMBL1615314
    ZINC000064746721    		 1 C25 H30 N6 O2 InChI=1S/C25H30N6O2/c32-2
    4(19-7-8-21-22(15-19)33-2
    3(28-21)18-5-2-1-3-6-18)3
    1-16-20(17-31)29-11-13-30
    (14-12-29)25-26-9-4-10-27
    -25/h4,7-10,15,18,20H,1-3
    ,5-6,11-14,16-17H2;
    IABLYMUVWHQTGC-UHFFFAOYSA-N    		 O=C(N1CC(C1)N2CCN(CC2)c3ncccn3)c4ccc5nc(
    oc5c4)C6CCCCC6; O=C(c1ccc2nc(oc2c1)C3CCC
    CC3)N6CC(N5CCN(c4ncccn4)CC5)C6; c1cnc(nc
    1)N2CCN(CC2)C3CN(C3)C(=O)c4ccc5c(c4)oc(n
    5)C6CCCCC6    		 (2-cyclohexyl-1,3-benzoxazol-6-yl){3-[4-(pyrimidin-2-yl)piperazin-1-yl]azetidin-1-yl}methanone
    45607 ZYI
    CHEMBL1689794    		 2 C14 H15 Cl N2 O2 InChI=1S/C14H15ClN2O2/c15
    -10-5-6-12-11(8-10)16-14(
    19-12)17-13(18)7-9-3-1-2-
    4-9/h5-6,8-9H,1-4,7H2,(H,
    16,17,18);
    QXFNONNLQZPIAQ-UHFFFAOYSA-N    		 Clc1ccc2oc(NC(=O)CC3CCCC3)nc2c1; c1cc2c(
    cc1Cl)nc(o2)NC(=O)CC3CCCC3; Clc1cc2nc(oc
    2cc1)NC(=O)CC3CCCC3    		 N-(5-chloro-1,3-benzoxazol-2-yl)-2-cyclopentylacetamide
    45608 ZYJ
    ZINC000066157148    		 0 C14 H18 N2 O5 InChI=1S/C14H18N2O5/c1-19
    -12-4-3-9(5-13(12)20-2)7-
    16-21-10-6-11(14(17)18)15
    -8-10/h3-5,7,10-11,15H,6,
    8H2,1-2H3,(H,17,18)/b16-7
    +/t10-,11+/m1/s1;
    JZPOVOVBIVKIMT-HJILZNIMSA-N    		 O=C(O)C2NCC(O\N=C\c1ccc(OC)c(OC)c1)C2; C
    Oc1ccc(cc1OC)/C=N/O[C@@H]2C[C@H](NC2)C(=
    O)O; COc1ccc(cc1OC)C=NOC2CC(NC2)C(=O)O;
    COc1ccc(/C=N/O[C@H]2CN[C@@H](C2)C(O)=O)c
    c1OC; COc1ccc(C=NO[CH]2CN[CH](C2)C(O)=O)
    cc1OC    		 (4R)-4-({[(1E)-(3,4-dimethoxyphenyl)methylidene]amino}oxy)-L-proline
    45609 ZYK
    ZINC000066157149    		 0 C14 H18 N2 O6 InChI=1S/C14H18N2O6/c1-20
    -11-4-3-8(5-12(11)21-2)13
    (17)16-22-9-6-10(14(18)19
    )15-7-9/h3-5,9-10,15H,6-7
    H2,1-2H3,(H,16,17)(H,18,1
    9)/t9-,10+/m1/s1;
    WPKMWFSKVVSYBX-ZJUUUORDSA-N    		 COc1ccc(cc1OC)C(=O)NO[C@H]2CN[C@@H](C2)C
    (O)=O; COc1ccc(cc1OC)C(=O)NO[CH]2CN[CH](
    C2)C(O)=O; COc1ccc(cc1OC)C(=O)NO[C@@H]2C
    [C@H](NC2)C(=O)O; COc1ccc(cc1OC)C(=O)NOC
    2CC(NC2)C(=O)O; O=C(NOC1CC(C(=O)O)NC1)c2
    ccc(OC)c(OC)c2    		 (4R)-4-({[(3,4-dimethoxyphenyl)carbonyl]amino}oxy)-L-proline;
    3,4-dimethoxybenzamidoxy proline
    45610 ZYL
    CHEMBL2063256
    ZINC000084669316    		 1 C19 H23 N O5 InChI=1S/C19H23NO5/c1-2-3
    -4-5-11-25-15-8-6-7-14(12
    -15)13-20-10-9-16(21)17(1
    8(20)22)19(23)24/h6-10,12
    ,21H,2-5,11,13H2,1H3,(H,2
    3,24);
    IEFKPWNGVIDYEA-UHFFFAOYSA-N    		 O=C(O)C1=C(O)C=CN(C1=O)Cc2cc(OCCCCCC)ccc
    2; CCCCCCOc1cccc(c1)CN2C=CC(=C(C2=O)C(=O
    )O)O; CCCCCCOc1cccc(CN2C=CC(=C(C(O)=O)C2
    =O)O)c1    		 1-[3-(hexyloxy)benzyl]-4-hydroxy-2-oxo-1,2-dihydropyridine-3-carboxylic acid
    45611 ZYM
    ZINC000084669313    		 1 C19 H19 N O5 InChI=1S/C19H19NO5/c21-17
    (19(23)24)13-18(22)20-11-
    5-7-14-6-4-10-16(12-14)25
    -15-8-2-1-3-9-15/h1-4,6,8
    -10,12H,5,7,11,13H2,(H,20
    ,22)(H,23,24);
    SJGQLSMZNBWNEL-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2cccc(c2)CCCNC(=O)CC(=O)C(=O
    )O; O=C(O)C(=O)CC(=O)NCCCc2cc(Oc1ccccc1)
    ccc2; OC(=O)C(=O)CC(=O)NCCCc1cccc(Oc2ccc
    cc2)c1    		 2,4-dioxo-4-{[3-(3-phenoxyphenyl)propyl]amino}butanoic acid
    45612 ZYN
    CHEMBL1237000
    ZINC000034086839    		 1 C21 H23 Cl F N3 O4 InChI=1S/C21H23ClFN3O4/c1
    -11(2)26-17(20(29)24(3)4)
    13-7-8-25(19(28)16(13)18(
    27)21(26)30)10-12-5-6-15(
    23)14(22)9-12/h5-6,9,11,2
    7H,7-8,10H2,1-4H3;
    HFCJYZIWLQSWGP-UHFFFAOYSA-N    		 CC(C)N1C(=O)C(=C2C(=O)N(CCC2=C1C(=O)N(C)
    C)Cc3ccc(F)c(Cl)c3)O; Fc1ccc(cc1Cl)CN3C(
    =O)C2=C(O)C(=O)N(C(=C2CC3)C(=O)N(C)C)C(C
    )C; CC(C)N1C(=C2CCN(C(=O)C2=C(C1=O)O)Cc3
    ccc(c(c3)Cl)F)C(=O)N(C)C    		 6-(3-chloro-4-fluorobenzyl)-4-hydroxy-N,N-dimethyl-2-(1-methylethyl)-3,5-dioxo-2,3,5,6,7,8-hexahydro-2,6-naphthyridine-1-carboxamide
    45613 ZYO
    ZINC000103562908    		 1 C22 H24 Cl F N6 O5 S InChI=1S/C22H24ClFN6O5S/c
    1-4-27-10-12(2)30-17-16(1
    9(31)18(30)22(27)33)21(32
    )28(11-13-5-6-15(24)14(23
    )9-13)25-20(17)29-8-7-26(
    3)36(29,34)35/h5-6,9,12,3
    1H,4,7-8,10-11H2,1-3H3/t1
    2-/m0/s1;
    DXTGTNDZQFNYNI-LBPRGKRZSA-N    		 CCN1C[C@@H](n2c3c(c(c2C1=O)O)C(=O)N(N=C3
    N4CC[N@](S4(=O)=O)C)Cc5ccc(c(c5)Cl)F)C;
    CCN1C[C@H](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c
    (Cl)c4)N=C(N5CCN(C)[S]5(=O)=O)c23)C1=O;
    CCN1CC(n2c3c(c(c2C1=O)O)C(=O)N(N=C3N4CCN
    (S4(=O)=O)C)Cc5ccc(c(c5)Cl)F)C; O=S5(=O)
    N(C1=NN(C(=O)c3c1n2c(C(=O)N(CC)CC2C)c3O)
    Cc4ccc(F)c(Cl)c4)CCN5C; CCN1C[CH](C)n2c(
    c(O)c3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(N5CCN(
    C)[S]5(=O)=O)c23)C1=O    		 (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-6-methyl-4-(5-methyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl)-7,8-dihydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-1,9(2H,6H)-dione
    45614 ZYP
    CHEMBL414850    		 1 C20 H19 F N4 O4 S InChI=1S/C20H19FN4O4S/c21
    -14-7-5-13(6-8-14)12-23-2
    0(27)17-18(26)16-15(4-3-9
    -22-16)19(24-17)25-10-1-2
    -11-30(25,28)29/h3-9,26H,
    1-2,10-12H2,(H,23,27);
    DIDKWCOCQJWMDJ-UHFFFAOYSA-N    		 O=S4(=O)N(c2nc(C(=O)NCc1ccc(F)cc1)c(O)c3
    ncccc23)CCCC4; c1cc2c(c(c(nc2N3CCCCS3(=O
    )=O)C(=O)NCc4ccc(cc4)F)O)nc1; Oc1c(nc(N2
    CCCC[S]2(=O)=O)c3cccnc13)C(=O)NCc4ccc(F)
    cc4    		 5-(1,1-dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide
    45615 ZYQ
    CHEMBL562743
    DB08776
    ZINC000008994842    		 1 C9 H11 N3 O2 S InChI=1S/C9H11N3O2S/c1-5(
    13)11-9-12-6-3-2-4-10-8(1
    4)7(6)15-9/h2-4H2,1H3,(H,
    10,14)(H,11,12,13);
    OYHOEDBNAJPFKK-UHFFFAOYSA-N    		 O=C1NCCCc2nc(sc12)NC(=O)C; CC(=O)Nc1nc2c
    (s1)C(=O)NCCC2; CC(=O)Nc1sc2C(=O)NCCCc2n
    1    		 N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE
    45616 ZYR
    CHEMBL539906
    DB08777
    ZINC000017920988    		 1 C10 H10 N2 O S InChI=1S/C10H10N2OS/c13-9
    -8-6-3-1-2-4-7(6)14-10(8)
    12-5-11-9/h5H,1-4H2,(H,11
    ,12,13);
    NMMOEJUJKIXUQZ-UHFFFAOYSA-N    		 C1CCc2c(c3c(s2)N=CNC3=O)C1; O=C1c2c3c(sc
    2N=CN1)CCCC3; O=C1NC=Nc2sc3CCCCc3c12    		 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE
    45617 ZYS
    CHEMBL570537
    DB08778
    ZINC000001398629    		 1 C14 H17 N3 O S InChI=1S/C14H17N3OS/c1-14
    (2,3)17-13-16-12(15)11(19
    -13)10(18)9-7-5-4-6-8-9/h
    4-8H,15H2,1-3H3,(H,16,17);
    KEHNGAHNKVLUSC-UHFFFAOYSA-N    		 CC(C)(C)Nc1sc(c(N)n1)C(=O)c2ccccc2; O=C(
    c1sc(nc1N)NC(C)(C)C)c2ccccc2; CC(C)(C)Nc
    1nc(c(s1)C(=O)c2ccccc2)N    		 [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone
    45618 ZYT
    DB08779
    ZINC000100037029    		 1 C9 H10 N2 O S2 InChI=1S/C9H10N2OS2/c1-13
    -9-10-7(8(12)11-9)5-6-3-2
    -4-14-6/h2-4,12H,5H2,1H3,
    (H,10,11);
    QWYGHJVEZLVLSU-UHFFFAOYSA-N    		 CSc1[nH]c(Cc2sccc2)c(O)n1; CSc1[nH]c(c(n
    1)O)Cc2cccs2; Oc1nc(SC)nc1Cc2sccc2    		 2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol
    45619 ZYU
    CHEMBL271138
    DB08780
    ZINC000018107770    		 1 C9 H11 N5 O InChI=1S/C9H11N5O/c1-3-15
    -4-2-14(1)9-7-8(11-5-10-7
    )12-6-13-9/h5-6H,1-4H2,(H
    ,10,11,12,13);
    MEOMXKNIFWDDGZ-UHFFFAOYSA-N    		 C1CN(CCO1)c2ncnc3[nH]cnc23; n2cnc1c(ncn1
    )c2N3CCOCC3; c1[nH]c2c(n1)c(ncn2)N3CCOCC
    3    		 6-MORPHOLIN-4-YL-9H-PURINE;
    4-(9H-PURIN-6-YL)MORPHOLINE
    45620 ZYV
    ZINC000039001860    		 1 C10 H14 N6 O InChI=1S/C10H14N6O/c11-3-
    7-4-16(1-2-17-7)10-8-9(13
    -5-12-8)14-6-15-10/h5-7H,
    1-4,11H2,(H,12,13,14,15)/
    t7-/m0/s1;
    VNGSDLIBIYNHKQ-ZETCQYMHSA-N    		 NC[CH]1CN(CCO1)c2ncnc3nc[nH]c23; n1cnc3n
    cnc3c1N2CC(OCC2)CN; NC[C@H]1CN(CCO1)c2nc
    nc3nc[nH]c23; c1[nH]c2c(n1)ncnc2N3CCOC(C
    3)CN; c1[nH]c2c(n1)ncnc2N3CCO[C@H](C3)CN    		 1-[(2S)-4-(7H-PURIN-6-YL)MORPHOLIN-2-YL]METHANAMINE;
    (4-(9H-PURIN-6-YL)MORPHOLIN-2-YL)METHANAMINE
    45621 ZYW
    DB08781
    ZINC000039001861    		 1 C11 H14 Br N5 O InChI=1S/C11H14BrN5O/c12-
    9-5-14-11-8(4-15-16-11)10
    (9)17-1-2-18-7(3-13)6-17/
    h4-5,7H,1-3,6,13H2,(H,14,
    15,16)/t7-/m0/s1;
    BJUBFXSKTBULRW-ZETCQYMHSA-N    		 c1c2c(c(cnc2[nH]n1)Br)N3CCOC(C3)CN; Brc1
    cnc3c(c1N2CC(OCC2)CN)cnn3; c1c2c(c(cnc2[
    nH]n1)Br)N3CCO[C@H](C3)CN; NC[CH]1CN(CCO
    1)c2c(Br)cnc3[nH]ncc23; NC[C@H]1CN(CCO1)
    c2c(Br)cnc3[nH]ncc23    		 1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE
    45622 ZYX
    CHEMBL7087
    DB08782
    ZINC000000056629    		 1 C8 H12 N2 O2 S InChI=1S/C8H12N2O2S/c9-6-
    5-7-1-3-8(4-2-7)13(10,11)
    12/h1-4H,5-6,9H2,(H2,10,1
    1,12);
    FXNSVEQMUYPYJS-UHFFFAOYSA-N    		 c1cc(ccc1CCN)S(=O)(=O)N; NCCc1ccc(cc1)[S
    ](N)(=O)=O; O=S(=O)(c1ccc(cc1)CCN)N    		 4-(2-AMINOETHYL)BENZENESULFONAMIDE;
    P-AMINOETHYL BENZENESULFONAMIDE
    45623 ZYY
    ZINC000035985610    		 1 C22 H26 F N5 O5 S InChI=1S/C22H26FN5O5S/c1-
    12(2)26-10-13(3)28-17-16(
    19(29)18(28)22(26)31)21(3
    0)27(11-14-6-8-15(23)9-7-
    14)24-20(17)25(4)34(5,32)
    33/h6-9,12-13,29H,10-11H2
    ,1-5H3/t13-/m0/s1;
    ITPCGSTZGSTIFB-ZDUSSCGKSA-N    		 O=S(=O)(N(C3=NN(C(=O)c2c3n1c(C(=O)N(CC1C
    )C(C)C)c2O)Cc4ccc(F)cc4)C)C; CC1CN(C(=O)
    c2n1c3c(c2O)C(=O)N(N=C3N(C)S(=O)(=O)C)Cc
    4ccc(cc4)F)C(C)C; CC(C)N1C[CH](C)n2c(c(O
    )c3C(=O)N(Cc4ccc(F)cc4)N=C(N(C)[S](C)(=O
    )=O)c23)C1=O; CC(C)N1C[C@H](C)n2c(c(O)c3
    C(=O)N(Cc4ccc(F)cc4)N=C(N(C)[S](C)(=O)=O
    )c23)C1=O; C[C@H]1CN(C(=O)c2n1c3c(c2O)C(
    =O)N(N=C3N(C)S(=O)(=O)C)Cc4ccc(cc4)F)C(C
    )C    		 N-[(6S)-2-(4-fluorobenzyl)-10-hydroxy-6-methyl-8-(1-methylethyl)-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazin-4-yl]-N-methylmethanesulfonamide
    45624 ZYZ
    DB08783    		 1 C16 H23 N O6 Se InChI=1S/C16H23NO6Se/c1-1
    6(2,3)23-15(19)17-13(14(1
    8)22-4)9-11-5-7-12(8-6-11
    )10-24(20)21/h5-8,13H,9-1
    0H2,1-4H3,(H,17,19)(H,20,
    21)/t13-/m0/s1;
    CEUSGDKNGCAEAX-ZDUSSCGKSA-N    		 O=C(OC(C)(C)C)NC(C(=O)OC)Cc1ccc(cc1)C[Se
    ](=O)O; CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1
    )C[Se](=O)O)C(=O)OC; COC(=O)[C@H](Cc1ccc
    (C[Se](O)=O)cc1)NC(=O)OC(C)(C)C; CC(C)(C
    )OC(=O)NC(Cc1ccc(cc1)C[Se](=O)O)C(=O)OC;
    COC(=O)[CH](Cc1ccc(C[Se](O)=O)cc1)NC(=O
    )OC(C)(C)C    		 (4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid
    45625 ZZ0
    CHEMBL1237007
    DB08784
    ZINC000001329537    		 1 C12 H9 Cl N2 O2 InChI=1S/C12H9ClN2O2/c13-
    8-3-5-9(6-4-8)15-11-10(12
    (16)17)2-1-7-14-11/h1-7H,
    (H,14,15)(H,16,17);
    YEXIXVLEDGNAKM-UHFFFAOYSA-N    		 Clc1ccc(cc1)Nc2ncccc2C(=O)O; c1cc(c(nc1)
    Nc2ccc(cc2)Cl)C(=O)O; OC(=O)c1cccnc1Nc2c
    cc(Cl)cc2    		 2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID;
    2-[(4-CHLOROPHENYL)AMINO]PYRIDINE-3-CARBOXYLIC ACID
    45626 ZZ1
    CHEMBL12279
    DB08785
    ZINC000000300858    		 7 C10 H8 O2 InChI=1S/C10H8O2/c1-7-6-1
    0(11)12-9-5-3-2-4-8(7)9/h
    2-6H,1H3;
    PSGQCCSGKGJLRL-UHFFFAOYSA-N    		 O=C2Oc1ccccc1C(=C2)C; CC1=CC(=O)Oc2c1ccc
    c2; CC1=CC(=O)Oc2ccccc12    		 4-METHYL-2H-CHROMEN-2-ONE;
    4-METHYLUMBELLIFERYL
    45627 ZZ2
    CHEMBL538937
    DB08786    		 1 C8 H13 N3 O2 InChI=1S/C8H13N3O2/c1-6-5
    -7(11-8(9)10-6)13-4-3-12-
    2/h5H,3-4H2,1-2H3,(H2,9,1
    0,11);
    VCJHOFUOIQHNBC-UHFFFAOYSA-N    		 O(c1nc(nc(c1)C)N)CCOC; Cc1cc(nc(n1)N)OCC
    OC; COCCOc1cc(C)nc(N)n1    		 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine;
    4-(2-methoxy-ethoxy)-6-methyl-pyrimidine-2-ylamine
    45628 ZZ3
    CHEMBL541949
    ZINC000000076642    		 4 C5 H8 N4 S InChI=1S/C5H8N4S/c1-3-7-4
    (6)9-5(8-3)10-2/h1-2H3,(H
    2,6,7,8,9);
    CQORBMDQIUWHGC-UHFFFAOYSA-N    		 Cc1nc(nc(n1)SC)N; CSc1nc(C)nc(N)n1; S(c1
    nc(nc(n1)N)C)C    		 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
    45629 ZZ4
    CHEMBL549340
    DB08787
    ZINC000100037036    		 1 C16 H11 Cl2 N5 InChI=1S/C16H11Cl2N5/c17-
    10-6-7-12(13(18)8-10)15-1
    4(9-20-16(19)21-15)23-22-
    11-4-2-1-3-5-11/h1-9H,(H2
    ,19,20,21)/b23-22+;
    UNJMNJFPEVJCQK-GHVJWSGMSA-N    		 c1ccc(cc1)N=Nc2cnc(nc2c3ccc(cc3Cl)Cl)N;
    Nc1ncc(N=Nc2ccccc2)c(n1)c3ccc(Cl)cc3Cl;
    Clc1ccc(c(Cl)c1)c3nc(ncc3/N=N/c2ccccc2)N
    ; c1ccc(cc1)/N=N/c2cnc(nc2c3ccc(cc3Cl)Cl
    )N    		 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine;
    4-(2,4-DICHLORO-PHEYL)-5-PHENYLAZO-PYRIMIDIN-2YLAMINE
    45630 ZZ5
    CHEMBL554496
    DB08788
    ZINC000019940178    		 1 C17 H15 N5 O2 S InChI=1S/C17H15N5O2S/c1-2
    -24-9-5-3-8(4-6-9)11-10(7
    -18)15(20)22-17-12(11)13(
    19)14(25-17)16(21)23/h3-6
    H,2,19H2,1H3,(H2,20,22)(H
    2,21,23);
    UOPQHPBCVYHSFF-UHFFFAOYSA-N    		 N#Cc1c(c2c(nc1N)sc(c2N)C(=O)N)c3ccc(OCC)
    cc3; CCOc1ccc(cc1)c2c(c(nc3c2c(c(s3)C(=O
    )N)N)N)C#N; CCOc1ccc(cc1)c2c(C#N)c(N)nc3
    sc(C(N)=O)c(N)c23    		 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE
    45631 ZZ6
    CHEMBL563168
    DB08789
    ZINC000036966108    		 1 C15 H12 Cl2 N4 O S InChI=1S/C15H12Cl2N4OS/c1
    -2-19-13(22)11-6-9-12(20-
    15(18)21-14(9)23-11)8-4-3
    -7(16)5-10(8)17/h3-6H,2H2
    ,1H3,(H,19,22)(H2,18,20,2
    1);
    YPEOXUOUTBMBCX-UHFFFAOYSA-N    		 CCNC(=O)c1sc2nc(N)nc(c3ccc(Cl)cc3Cl)c2c1
    ; Clc3ccc(c1nc(nc2sc(cc12)C(=O)NCC)N)c(C
    l)c3; CCNC(=O)c1cc2c(nc(nc2s1)N)c3ccc(cc
    3Cl)Cl    		 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE
    45632 ZZ7
    CHEMBL1237008
    ZINC000034064298    		 38 C16 H21 N3 O5 S InChI=1S/C16H21N3O5S/c1-1
    6(2)11(15(23)24)19-13(25-
    16)10(14(21)22)18-12(20)9
    (17)8-6-4-3-5-7-8/h3-7,9-
    11,13,19H,17H2,1-2H3,(H,1
    8,20)(H,21,22)(H,23,24)/t
    9-,10+,11+,13-/m1/s1;
    KDAWOPKDXRJNHV-MPPDQPJWSA-N    		 CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)
    [C@H](N)c2ccccc2)C(O)=O; O=C(NC(C(=O)O)C
    1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)N; CC1(C
    (NC(S1)C(C(=O)O)NC(=O)C(c2ccccc2)N)C(=O)
    O)C; CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)
    NC(=O)[C@@H](c2ccccc2)N)C(=O)O)C; CC1(C)
    S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2c
    cccc2)C(O)=O    		 (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    AMPICILLIN (open form)
    45633 ZZ8
    ZINC000000037858    		 6 C9 H9 N O3 InChI=1S/C9H9NO3/c1-6(11)
    10-8-5-3-2-4-7(8)9(12)13/
    h2-5H,1H3,(H,10,11)(H,12,
    13);
    QSACCXVHEVWNMX-UHFFFAOYSA-N    		 O=C(Nc1ccccc1C(=O)O)C; CC(=O)Nc1ccccc1C(
    O)=O; CC(=O)Nc1ccccc1C(=O)O    		 2-(ACETYLAMINO)BENZOIC ACID;
    N-ACETYLANTHRANILATE
    45634 ZZ9
    ZINC000058661296    		 0 C21 H36 N5 O8 P InChI=1S/C21H36N5O8P/c1-2
    -3-4-5-6-7-8-9-10-15(27)3
    4-35(30,31)32-11-14-17(28
    )18(29)21(33-14)26-13-25-
    16-19(22)23-12-24-20(16)2
    6/h12-15,17-18,21,27-29H,
    2-11H2,1H3,(H,30,31)(H2,2
    2,23,24)/t14-,15-,17-,18-
    ,21-/m1/s1;
    DGBHISUNYLJTLF-SQDDPSDBSA-N    		 CCCCCCCCCCC(O)OP(=O)(O)OCC1C(C(C(O1)n2cn
    c3c2ncnc3N)O)O; CCCCCCCCCC[C@H](O)O[P@@]
    (=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2
    cnc3c2ncnc3N)O)O; O=P(O)(OC(O)CCCCCCCCCC
    )OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O; CCCCCC
    CCCC[CH](O)O[P](O)(=O)OC[CH]1O[CH]([CH](
    O)[CH]1O)n2cnc3c(N)ncnc23; CCCCCCCCCC[C@
    H](O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)
    [C@@H]1O)n2cnc3c(N)ncnc23    		 5'-O-[(S)-hydroxy{[(1R)-1-hydroxyundecyl]oxy}phosphoryl]adenosine
    45635 ZZA
    CHEMBL406105
    DB08790
    ZINC000004218283    		 2 C10 H8 N2 O2 InChI=1S/C10H8N2O2/c13-10
    (14)8-6-11-12(7-8)9-4-2-1
    -3-5-9/h1-7H,(H,13,14);
    ZROILLPDIUNLSE-UHFFFAOYSA-N    		 OC(=O)c1cnn(c1)c2ccccc2; c1ccc(cc1)n2cc(
    cn2)C(=O)O; O=C(O)c1cn(nc1)c2ccccc2    		 1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
    45636 ZZB
    ZINC000263620651    		 1 C19 H22 B F N6 O8 P InChI=1S/C19H22BFN6O8P/c1
    -2-23-12-4-10-9(3-11(12)2
    1)5-31-20(10)34-15-13(6-3
    2-36(28,29)30)33-19(16(15
    )35-20)27-8-26-14-17(22)2
    4-7-25-18(14)27/h3-4,7-8,
    13,15-16,19,23H,2,5-6H2,1
    H3,(H2,22,24,25)(H2,28,29
    ,30)/q-1/t13-,15-,16-,19-
    ,20+/m1/s1;
    KLENTOAZKNOXCI-JNRNKGNBSA-N    		 CCNc1cc2c(CO[B-]23O[CH]4[CH](CO[P](O)(O)
    =O)O[CH]([CH]4O3)n5cnc6c(N)ncnc56)cc1F;
    [B-]12(c3cc(c(cc3CO1)F)NCC)OC4C(OC(C4O2)
    n5cnc6c5ncnc6N)COP(=O)(O)O; CCNc1cc2c(CO
    [B-]23O[C@@H]4[C@@H](CO[P](O)(O)=O)O[C@H
    ]([C@@H]4O3)n5cnc6c(N)ncnc56)cc1F; [B@@-
    ]12(c3cc(c(cc3CO1)F)NCC)O[C@@H]4[C@H](O[
    C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)(O)
    O    		 [(1S,3S,5R,6R,8R)-6-(6-AMINOPURIN-9-YL)-4'-ETHYLAMINO-3'-FLUORO-SPIRO[2,4,7-TRIOXA-3-BORANUIDABICYCLO[3.3.0]OCTANE-3,7'-8-OXA-7-BORANUIDABICYCLO[4.3.0]NONA-1,3,5-TRIENE]-8-YL]METHYL DIHYDROGEN PHOSPHATE
    45637 ZZC 7 C15 H21 N5 O13 P2 InChI=1S/C15H23N5O13P2/c1
    -6(21)10(23)7(22)2-30-34(
    26,27)33-35(28,29)31-3-8-
    11(24)12(25)15(32-8)20-5-
    19-9-13(16)17-4-18-14(9)2
    0/h4-5,7-8,10-12,15,22-25
    H,2-3H2,1H3,(H,26,27)(H,2
    8,29)(H2,16,17,18)/p-2/t7
    -,8-,10+,11-,12-,15-/m1/s
    1;
    IZTPERUWNZCNNH-GHVQHMAVSA-L    		 CC(=O)C(C(COP(=O)([O-])OP(=O)([O-])OCC1C
    (C(C(O1)n2cnc3c2ncnc3N)O)O)O)O; CC(=O)[C
    @H](O)[C@H](O)CO[P]([O-])(=O)O[P]([O-])(
    =O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc
    3c(N)ncnc23; CC(=O)[C@@H]([C@@H](CO[P@](
    =O)([O-])O[P@@](=O)([O-])OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O)O;
    CC(=O)[CH](O)[CH](O)CO[P]([O-])(=O)O[P](
    [O-])(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cn
    c3c(N)ncnc23    		 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [[(2R,3R)-2,3-DIHYDROXY-4-OXO-PENTOXY]-OXIDO-PHOSPHORYL] PHOSPHATE
    45638 ZZD
    CHEMBL392695
    ZINC000003861261    		 4 C22 H21 N O2 S InChI=1S/C22H21NO2S/c23-2
    0(21(24)25)16-26-22(17-10
    -4-1-5-11-17,18-12-6-2-7-
    13-18)19-14-8-3-9-15-19/h
    1-15,20H,16,23H2,(H,24,25
    )/t20-/m0/s1;
    DLMYFMLKORXJPO-FQEVSTJZSA-N    		 c1ccc(cc1)C(c2ccccc2)(c3ccccc3)SC[C@@H](
    C(=O)O)N; c1ccc(cc1)C(c2ccccc2)(c3ccccc3
    )SCC(C(=O)O)N; N[C@@H](CSC(c1ccccc1)(c2c
    cccc2)c3ccccc3)C(O)=O; N[CH](CSC(c1ccccc
    1)(c2ccccc2)c3ccccc3)C(O)=O; O=C(O)C(N)C
    SC(c1ccccc1)(c2ccccc2)c3ccccc3    		 S-TRITYL-L-CYSTEINE
    45639 ZZE
    CHEMBL571987
    DB11649
    ZINC000001912267    		 2 C17 H18 N4 O2 InChI=1S/C17H18N4O2/c1-3-
    15-17(16(4-2)21(20-15)5-6
    -22)23-14-8-12(10-18)7-13
    (9-14)11-19/h7-9,22H,3-6H
    2,1-2H3;
    MCPUZZJBAHRIPO-UHFFFAOYSA-N    		 N#Cc2cc(Oc1c(nn(c1CC)CCO)CC)cc(C#N)c2; C
    Cc1c(c(n(n1)CCO)CC)Oc2cc(cc(c2)C#N)C#N;
    CCc1nn(CCO)c(CC)c1Oc2cc(cc(c2)C#N)C#N    		 5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile
    45640 ZZF
    CHEMBL585367
    ZINC000039001864    		 1 C18 H18 N4 O3 S InChI=1S/C18H18N4O3S/c1-1
    2-3-8-17(13(2)21-12)25-15
    -9-10-20-18(11-15)22-14-4
    -6-16(7-5-14)26(19,23)24/
    h3-11H,1-2H3,(H,20,22)(H2
    ,19,23,24);
    UEOZXMAOIHDDQE-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(cc1)Nc3nccc(Oc2ccc(nc2C)
    C)c3; Cc1ccc(c(n1)C)Oc2ccnc(c2)Nc3ccc(cc
    3)S(=O)(=O)N; Cc1ccc(Oc2ccnc(Nc3ccc(cc3)
    [S](N)(=O)=O)c2)c(C)n1    		 4-({4-[(2,6-DIMETHYLPYRIDIN-3-YL)OXY]PYRIDIN-2-YL}AMINO)BENZENESULFONAMIDE
    45641 ZZG
    CHEMBL575099
    ZINC000039001863    		 1 C26 H26 N4 O4 InChI=1S/C26H26N4O4/c1-16
    -12-21(25(29-17(16)2)20-8
    -6-7-10-27-20)34-19-9-11-
    28-24(15-19)30-18-13-22(3
    1-3)26(33-5)23(14-18)32-4
    /h6-15H,1-5H3,(H,28,30);
    RNLQQRFAMDEKKT-UHFFFAOYSA-N    		 Cc1cc(c(nc1C)c2ccccn2)Oc3ccnc(c3)Nc4cc(c
    (c(c4)OC)OC)OC; COc1cc(Nc2cc(Oc3cc(C)c(C
    )nc3c4ccccn4)ccn2)cc(OC)c1OC; n1ccccc1c4
    nc(c(cc4Oc3ccnc(Nc2cc(OC)c(OC)c(OC)c2)c3
    )C)C    		 4-[(5,6-DIMETHYL-2,2'-BIPYRIDIN-3-YL)OXY]-N-(3,4,5-TRIMETHOXYPHENYL)PYRIDIN-2-AMINE
    45642 ZZH
    CHEMBL489074
    ZINC000045284038    		 1 C22 H20 O3 InChI=1S/C22H20O3/c23-22(
    24)21(16-18-9-5-2-6-10-18
    )25-20-13-11-19(12-14-20)
    15-17-7-3-1-4-8-17/h1-14,
    21H,15-16H2,(H,23,24)/t21
    -/m0/s1;
    YVAQXSJDDQRTTP-NRFANRHFSA-N    		 c1ccc(cc1)Cc2ccc(cc2)O[C@@H](Cc3ccccc3)C
    (=O)O; OC(=O)[C@H](Cc1ccccc1)Oc2ccc(Cc3c
    cccc3)cc2; c1ccc(cc1)Cc2ccc(cc2)OC(Cc3cc
    ccc3)C(=O)O; O=C(O)C(Oc1ccc(cc1)Cc2ccccc
    2)Cc3ccccc3; OC(=O)[CH](Cc1ccccc1)Oc2ccc
    (Cc3ccccc3)cc2    		 (2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid
    45643 ZZI
    ZINC000058650004    		 4 C10 H21 N O4 InChI=1S/C10H21NO4/c1-3-5
    -11(6-4-2)10(15)9(14)8(13
    )7-12/h8-9,12-14H,3-7H2,1
    -2H3/t8-,9-/m1/s1;
    JYHQCIGUBKFYNN-RKDXNWHRSA-N    		 CCCN(CCC)C(=O)[C@@H]([C@@H](CO)O)O; CCCN
    (CCC)C(=O)[C@H](O)[C@H](O)CO; CCCN(CCC)C
    (=O)[CH](O)[CH](O)CO; CCCN(CCC)C(=O)C(C(
    CO)O)O; O=C(N(CCC)CCC)C(O)C(O)CO    		 (2R,3R)-2,3,4-TRIHYDROXY-N,N-DIPROPYLBUTANAMIDE
    45644 ZZJ
    ZINC000020307999    		 0 C4 H10 N2 O InChI=1S/C4H10N2O/c1-3(6-
    2)4(5)7/h3,6H,1-2H3,(H2,5
    ,7)/t3-/m0/s1;
    QKNFFJHHPCWXTH-VKHMYHEASA-N    		 CN[CH](C)C(N)=O; CN[C@@H](C)C(N)=O; O=C(
    N)C(NC)C; CC(C(=O)N)NC; C[C@@H](C(=O)N)N
    C    		 N^2^-methyl-L-alaninamide
    45645 ZZK
    CHEMBL590335
    ZINC000045338211    		 1 C19 H15 N3 O3 InChI=1S/C19H15N3O3/c20-1
    8-15(11-4-6-12(7-5-11)19(
    21)23)8-13(9-22-18)14-2-1
    -3-16-17(14)25-10-24-16/h
    1-9H,10H2,(H2,20,22)(H2,2
    1,23);
    UBOGEBHIZSQBBD-UHFFFAOYSA-N    		 O=C(N)c1ccc(cc1)c4cc(c2cccc3OCOc23)cnc4N
    ; c1cc(c2c(c1)OCO2)c3cc(c(nc3)N)c4ccc(cc
    4)C(=O)N; NC(=O)c1ccc(cc1)c2cc(cnc2N)c3c
    ccc4OCOc34    		 4-[2-AMINO-5-(1,3-BENZODIOXOL-4-YL)PYRIDIN-3-YL]BENZAMIDE
    45646 ZZL
    CHEMBL259084
    DB13061
    ZINC000018825334    		 7 C25 H15 Cl F2 N4 O2 InChI=1S/C25H15ClF2N4O2/c
    26-15-6-9-17-18(10-15)23(
    21-19(27)2-1-3-20(21)28)2
    9-11-14-12-30-25(32-22(14
    )17)31-16-7-4-13(5-8-16)2
    4(33)34/h1-10,12H,11H2,(H
    ,33,34)(H,30,31,32);
    HHFBDROWDBDFBR-UHFFFAOYSA-N    		 c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)
    Cl)Nc5ccc(cc5)C(=O)O)F; OC(=O)c1ccc(Nc2n
    cc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc
    1; Fc5cccc(F)c5C2=NCc1cnc(nc1c3ccc(Cl)cc
    23)Nc4ccc(C(=O)O)cc4    		 4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID
    45647 ZZM
    CHEMBL1213119
    ZINC000058541984    		 1 C15 H14 N6 InChI=1S/C15H14N6/c1-10(2
    )21-15-13(14(16)18-9-19-1
    5)12(20-21)6-5-11-4-3-7-1
    7-8-11/h3-4,7-10H,1-2H3,(
    H2,16,18,19);
    NYVMTNNWZOHTJT-UHFFFAOYSA-N    		 CC(C)n1c2c(c(n1)C#Cc3cccnc3)c(ncn2)N; CC
    (C)n1nc(C#Cc2cccnc2)c3c(N)ncnc13; n1c(c3
    c(nc1)n(nc3C#Cc2cccnc2)C(C)C)N    		 1-(1-METHYLETHYL)-3-(PYRIDIN-3-YLETHYNYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE
    45648 ZZN
    CHEMBL1213084
    ZINC000051768787    		 1 C28 H22 F N7 O2 InChI=1S/C28H22FN7O2/c1-1
    5-6-3-4-9-21(15)36-22(33-
    20-8-5-7-16(2)23(20)28(36
    )38)13-35-27-24(26(30)31-
    14-32-27)25(34-35)17-10-1
    8(29)12-19(37)11-17/h3-12
    ,14,37H,13H2,1-2H3,(H2,30
    ,31,32);
    AUNMZFMPIXHYCD-UHFFFAOYSA-N    		 Fc6cc(c2nn(c1ncnc(c12)N)CC4=Nc5cccc(c5C(
    =O)N4c3ccccc3C)C)cc(O)c6; Cc1ccccc1N2C(=
    Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)c6cc(cc(c6)
    F)O)c(ncn5)N; Cc1ccccc1N2C(=Nc3cccc(C)c3
    C2=O)Cn4nc(c5cc(O)cc(F)c5)c6c(N)ncnc46    		 2-{[4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
    45649 ZZO
    CHEMBL1213085
    ZINC000051768788    		 1 C28 H22 F N7 O2 InChI=1S/C28H22FN7O2/c1-1
    5-6-3-4-9-20(15)36-22(33-
    19-8-5-7-16(2)23(19)28(36
    )38)13-35-27-24(26(30)31-
    14-32-27)25(34-35)17-10-1
    1-21(37)18(29)12-17/h3-12
    ,14,37H,13H2,1-2H3,(H2,30
    ,31,32);
    TYLTZPAGUBOPCU-UHFFFAOYSA-N    		 Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(
    n4)c6ccc(c(c6)F)O)c(ncn5)N; Cc1ccccc1N2C
    (=Nc3cccc(C)c3C2=O)Cn4nc(c5ccc(O)c(F)c5)
    c6c(N)ncnc46; Fc6c(O)ccc(c2nn(c1ncnc(c12
    )N)CC4=Nc5cccc(c5C(=O)N4c3ccccc3C)C)c6    		 2-{[4-amino-3-(3-fluoro-4-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
    45650 ZZP
    ZINC000103563001    		 1 C22 H19 F N4 O4 S InChI=1S/C22H19FN4O4S/c1-
    30-16-11-15(12-17(13-16)3
    1-2)24-21-22(26-20-6-4-3-
    5-19(20)25-21)27-32(28,29
    )18-9-7-14(23)8-10-18/h3-
    11,13H,12H2,1-2H3,(H,26,2
    7)/b24-15+;
    WCHXKEIXBGDHMP-BUVRLJJBSA-N    		 COC1=CC(=CC(=Nc2c(nc3ccccc3n2)NS(=O)(=O)
    c4ccc(cc4)F)C1)OC; COC1=CC(=CC(C1)=Nc2nc
    3ccccc3nc2N[S](=O)(=O)c4ccc(F)cc4)OC; Fc
    1ccc(cc1)S(=O)(=O)Nc3nc4ccccc4nc3\N=C2/C
    =C(OC)C=C(OC)C2; COC1=CC(=C/C(=N\c2c(nc3
    ccccc3n2)NS(=O)(=O)c4ccc(cc4)F)/C1)OC    		 N-(3-{[(1Z)-3,5-DIMETHOXYCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}QUINOXALIN-2-YL)-4-FLUOROBENZENESULFONAMIDE
    45651 ZZQ
    CHEMBL1213169
    ZINC000058548010    		 1 C25 H23 N5 O3 S InChI=1S/C25H23N5O3S/c1-3
    3-22-9-5-4-8-21(22)30-24(
    32)17-6-2-3-7-18(17)29-25
    (30)34-15-23(31)28-16-10-
    11-19-20(14-16)27-13-12-2
    6-19/h4-5,8-14H,2-3,6-7,1
    5H2,1H3,(H,28,31);
    AXVDURNCPXUGDZ-UHFFFAOYSA-N    		 COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)N
    c4ccc5c(c4)nccn5; O=C3C5=C(N=C(SCC(=O)Nc
    2cc1nccnc1cc2)N3c4ccccc4OC)CCCC5; COc1cc
    ccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5
    nccnc5c4    		 2-{[3-(2-METHOXYPHENYL)-4-OXO-3,4,5,6,7,8-HEXAHYDROQUINAZOLIN-2-YL]SULFANYL}-N-QUINOXALIN-6-YLACETAMIDE
    45652 ZZR
    ZINC000103563006    		 0 C3 H6 N7 InChI=1S/C3H5N7/c4-1-6-3-
    8-7-2(5)10(3)9-1/h(H5,4,5
    ,6,7,8,9)/p+1;
    JFMHNXXJHXPFLE-UHFFFAOYSA-O    		 Nc1[nH][n+]2c(N)n[nH]c2n1; n1c(N)n[n+]2c
    (nnc12)N; c1([nH][n+]2c(n[nH]c2n1)N)N    		 3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium
    45653 ZZS
    ZINC000001445475    		 0 C3 H5 N5 InChI=1S/C3H5N5/c4-2-6-1-
    7-3(5)8-2/h1H,(H4,4,5,6,7
    ,8);
    VZXTWGWHSMCWGA-UHFFFAOYSA-N    		 n1c(nc(nc1)N)N; c1nc(nc(n1)N)N; Nc1ncnc(
    N)n1    		 1,3,5-TRIAZINE-2,4-DIAMINE
    45654 ZZT
    CHEMBL398755
    ZINC000000157578    		 4 C8 H11 N O InChI=1S/C8H11NO/c1-6-3-4
    -8(10-2)7(9)5-6/h3-5H,9H2
    ,1-2H3;
    WXWCDTXEKCVRRO-UHFFFAOYSA-N    		 COc1ccc(C)cc1N; O(c1ccc(cc1N)C)C; Cc1ccc
    (c(c1)N)OC    		 2-METHOXY-5-METHYLANILINE
    45655 ZZU
    ZINC000013352215    		 9 C6 H14 N4 O3 InChI=1S/C6H14N4O3/c7-4(5
    (12)13)3(11)1-2-10-6(8)9/
    h3-4,11H,1-2,7H2,(H,12,13
    )(H4,8,9,10)/t3-,4-/m0/s1;
    VIDUVSPOWYVZIC-IMJSIDKUSA-N    		 C(CNC(=N)N)C(C(C(=O)O)N)O; O=C(O)C(N)C(O
    )CCNC(=[N@H])N; N[CH]([CH](O)CCNC(N)=N)C
    (O)=O; N[C@@H]([C@@H](O)CCNC(N)=N)C(O)=O
    ; C(CNC(=N)N)[C@@H]([C@@H](C(=O)O)N)O    		 (2S,3S)-3-HYDROXYARGININE
    45656 ZZV
    CHEMBL513189
    ZINC000035078403    		 1 C20 H18 F N3 O4 S InChI=1S/C20H18FN3O4S/c1-
    23(29(2,27)28)18-14-4-3-9
    -22-17(14)19(25)16-15(18)
    11-24(20(16)26)10-12-5-7-
    13(21)8-6-12/h3-9,25H,10-
    11H2,1-2H3;
    RJWBOLLTMJMYNV-UHFFFAOYSA-N    		 C[N@@](c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc
    4)F)O)S(=O)(=O)C; CN(c1c2CN(Cc3ccc(F)cc3
    )C(=O)c2c(O)c4ncccc14)[S](C)(=O)=O; O=S(
    =O)(N(c2c1cccnc1c(O)c3c2CN(C3=O)Cc4ccc(F
    )cc4)C)C; CN(c1c2cccnc2c(c3c1CN(C3=O)Cc4
    ccc(cc4)F)O)S(=O)(=O)C    		 N-[7-(4-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
    45657 ZZW
    ZINC000003818683    		 1 C19 H14 F N3 O2 InChI=1S/C19H14FN3O2/c20-
    13-7-5-12(6-8-13)11-23-17
    -4-2-1-3-14(17)15-9-16(19
    (24)22-25)21-10-18(15)23/
    h1-10,25H,11H2,(H,22,24);
    ADHFMENDOUEJRK-UHFFFAOYSA-N    		 c1ccc2c(c1)c3cc(ncc3n2Cc4ccc(cc4)F)C(=O)
    NO; ONC(=O)c1cc2c(cn1)n(Cc3ccc(F)cc3)c4c
    cccc24; Fc1ccc(cc1)Cn3c4c(c2cc(ncc23)C(=
    O)NO)cccc4    		 9-(4-fluorobenzyl)-N-hydroxy-9H-beta-carboline-3-carboxamide
    45658 ZZX
    CHEMBL1237018
    ZINC000035801891    		 10 C21 H21 Cl F N5 O4 InChI=1S/C21H21ClFN5O4/c1
    -4-26-8-10(2)28-16-14(18(
    29)17(28)21(26)32)20(31)2
    7(25-15(16)19(30)24-3)9-1
    1-5-6-13(23)12(22)7-11/h5
    -7,10,29H,4,8-9H2,1-3H3,(
    H,24,30)/t10-/m0/s1;
    JSRREMIKIHJGAA-JTQLQIEISA-N    		 CCN1C[C@@H](n2c3c(c(c2C1=O)O)C(=O)N(N=C3
    C(=O)NC)Cc4ccc(c(c4)Cl)F)C; CCN1CC(n2c3c
    (c(c2C1=O)O)C(=O)N(N=C3C(=O)NC)Cc4ccc(c(
    c4)Cl)F)C; CCN1C[C@H](C)n2c(c(O)c3C(=O)N
    (Cc4ccc(F)c(Cl)c4)N=C(C(=O)NC)c23)C1=O;
    CCN1C[CH](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c(
    Cl)c4)N=C(C(=O)NC)c23)C1=O; Fc1ccc(cc1Cl
    )CN4N=C(c3n2c(C(=O)N(CC2C)CC)c(O)c3C4=O)
    C(=O)NC    		 (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-N,6-dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide
    45659 ZZY
    CHEMBL561660
    DB08791
    ZINC000043075275    		 1 C14 H10 N4 O5 S InChI=1S/C14H10N4O5S/c15-
    14(19)9-7-12-10(16-8-9)5-
    6-17(12)24(22,23)13-4-2-1
    -3-11(13)18(20)21/h1-8H,(
    H2,15,19);
    USLOIFPDNUDIEG-UHFFFAOYSA-N    		 c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)n2ccc3c
    2cc(cn3)C(=O)N; NC(=O)c1cnc2ccn(c2c1)[S]
    (=O)(=O)c3ccccc3[N+]([O-])=O; [O-][N+](=
    O)c1ccccc1S(=O)(=O)n3c2cc(cnc2cc3)C(=O)N    		 1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE
    45660 ZZZ
    ZINC000036470936    		 1 C7 H9 N5 O2 InChI=1S/C7H9N5O2/c8-7-11
    -5-4(6(14)12-7)10-3(2-13)
    1-9-5/h2-3,10H,1H2,(H4,8,
    9,11,12,14)/t3-/m1/s1;
    LBARDZPDAYELSB-GSVOUGTGSA-N    		 C1C(NC2=C(N1)N=C(NC2=O)N)C=O; NC1=NC2=C(
    N[CH](CN2)C=O)C(=O)N1; NC1=NC2=C(N[C@H](
    CN2)C=O)C(=O)N1; C1[C@@H](NC2=C(N1)N=C(N
    C2=O)N)C=O; O=CC1NC=2C(=O)NC(=NC=2NC1)N    		 6-FORMYLTETRAHYDROPTERIN;
    (6S)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDINE-6-CARBALDEHYDE
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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