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Ligand

NameBDBM50314042
Molecular formulaC232H357N49O65S
IUPAC name(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-6-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxy-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
Molecular weight4904.75
Hydrogen bond acceptor69
Hydrogen bond donor58
XlogP-2.8
SynonymsN/A
Inchi KeyPSVRFNBQUSOTEU-MDFYKAMTSA-N
Inchi IDInChI=1S/C232H357N49O65S/c1-22-122(10)191(221(339)261-156(68-76-188(308)309)207(325)265-162(99-131-105-243-147-45-30-29-44-137(131)147)211(329)263-158(94-118(2)3)209(327)253-149(47-32-34-87-241-178(294)71-54-124(12)141-60-62-143-139-58-56-133-101-136(290)78-83-230(133,18)145(139)80-85-232(141,143)20)202(320)266-163(103-176(235)292)198(316)246-107-179(295)244-111-183(299)278-89-36-49-170(278)217(335)271-167(114-284)216(334)270-166(113-283)199(317)248-108-180(296)250-126(14)224(342)280-91-38-51-172(280)226(344)281-92-39-52-173(281)225(343)279-90-37-50-171(279)218(336)269-165(112-282)194(236)312)276-212(330)160(97-129-40-25-23-26-41-129)264-210(328)159(95-119(4)5)262-203(321)150(48-35-88-242-228(237)238)260-220(338)190(121(8)9)275-195(313)125(13)251-200(318)153(65-73-185(302)303)256-205(323)154(66-74-186(304)305)257-206(324)155(67-75-187(306)307)258-208(326)157(81-93-347-21)259-204(322)152(63-69-175(234)291)255-201(319)148(46-31-33-86-240-177(293)70-53-123(11)140-59-61-142-138-57-55-132-100-135(289)77-82-229(132,17)144(138)79-84-231(140,142)19)254-214(332)168(115-285)272-219(337)174(96-120(6)7)346-227(345)164(104-189(310)311)268-215(333)169(116-286)273-223(341)193(128(16)288)277-213(331)161(98-130-42-27-24-28-43-130)267-222(340)192(127(15)287)274-182(298)110-247-197(315)151(64-72-184(300)301)252-181(297)109-245-196(314)146(233)102-134-106-239-117-249-134/h23-30,40-45,105-106,117-128,132-133,135-136,138-146,148-174,190-193,243,282-290H,22,31-39,46-104,107-116,233H2,1-21H3,(H2,234,291)(H2,235,292)(H2,236,312)(H,239,249)(H,240,293)(H,241,294)(H,244,295)(H,245,314)(H,246,316)(H,247,315)(H,248,317)(H,250,296)(H,251,318)(H,252,297)(H,253,327)(H,254,332)(H,255,319)(H,256,323)(H,257,324)(H,258,326)(H,259,322)(H,260,338)(H,261,339)(H,262,321)(H,263,329)(H,264,328)(H,265,325)(H,266,320)(H,267,340)(H,268,333)(H,269,336)(H,270,334)(H,271,335)(H,272,337)(H,273,341)(H,274,298)(H,275,313)(H,276,330)(H,277,331)(H,300,301)(H,302,303)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H4,237,238,242)/t122-,123+,124+,125-,126-,127+,128+,132+,133+,135+,136+,138-,139-,140+,141+,142-,143-,144-,145-,146-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,190-,191-,192-,193-,229-,230-,231+,232+/m0/s1
PubChem CID91937080
ChEMBLCHEMBL1092709
IUPHARN/A
BindingDB50314042
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
268039Glucagon-like peptide 1 receptorP32301Glp1rRattus norvegicus (Rat)463

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