Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER I-TASSER-MTD C-I-TASSER CR-I-TASSER QUARK C-QUARK LOMETS MUSTER CEthreader SEGMER DeepFold DeepFoldRNA FoldDesign COFACTOR COACH MetaGO TripletGO IonCom FG-MD ModRefiner REMO DEMO DEMO-EM DMFold SPRING COTH Threpp PEPPI BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign BindProf BindProfX SSIPe GPCR-I-TASSER MAGELLAN ResQ STRUM DAMpred

TM-score TM-align US-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR SVMSEQ NeBcon ResPRE TripletRes DeepPotential WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner GPU-I-TASSER

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

You can:

Ligand

NameCID 44566120
Molecular formulaC200H325N63O53S
IUPAC name(3S)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
Molecular weight4492.25
Hydrogen bond acceptor67
Hydrogen bond donor72
XlogP-17.9
SynonymsN/A
Inchi KeyOUDKPYUYXHQHEG-OWQHVONDSA-N
Inchi IDInChI=1S/C200H325N63O53S/c1-102(2)84-137(167(287)227-97-154(276)233-124(41-21-28-73-202)170(290)237-131(48-35-80-223-198(215)216)177(297)249-139(87-113-51-59-118(268)60-52-113)183(303)239-126(43-23-30-75-204)172(292)242-134(67-69-150(209)272)179(299)238-133(50-37-82-225-200(219)220)181(301)262-159(106(9)10)194(314)246-129(46-26-33-78-207)176(296)253-144(92-152(211)274)187(307)234-123(161(212)281)40-20-27-72-201)255-195(315)158(105(7)8)261-164(284)109(13)230-162(282)108(12)232-182(302)138(85-103(3)4)248-185(305)141(89-115-55-63-120(270)64-56-115)251-175(295)127(44-24-31-76-205)236-173(293)128(45-25-32-77-206)245-193(313)157(104(5)6)260-165(285)110(14)231-169(289)136(71-83-317-16)244-180(300)135(68-70-151(210)273)243-171(291)125(42-22-29-74-203)235-174(294)130(47-34-79-222-197(213)214)240-184(304)140(88-114-53-61-119(269)62-54-114)250-178(298)132(49-36-81-224-199(217)218)241-190(310)148(99-265)258-186(306)142(90-116-57-65-121(271)66-58-116)252-192(312)149(100-266)259-188(308)146(94-156(279)280)256-196(316)160(111(15)267)263-189(309)143(86-112-38-18-17-19-39-112)247-163(283)107(11)229-153(275)96-226-168(288)145(93-155(277)278)254-191(311)147(98-264)257-166(286)122(208)91-117-95-221-101-228-117/h17-19,38-39,51-66,95,101-111,122-149,157-160,264-271H,20-37,40-50,67-94,96-100,201-208H2,1-16H3,(H2,209,272)(H2,210,273)(H2,211,274)(H2,212,281)(H,221,228)(H,226,288)(H,227,287)(H,229,275)(H,230,282)(H,231,289)(H,232,302)(H,233,276)(H,234,307)(H,235,294)(H,236,293)(H,237,290)(H,238,299)(H,239,303)(H,240,304)(H,241,310)(H,242,292)(H,243,291)(H,244,300)(H,245,313)(H,246,314)(H,247,283)(H,248,305)(H,249,297)(H,250,298)(H,251,295)(H,252,312)(H,253,296)(H,254,311)(H,255,315)(H,256,316)(H,257,286)(H,258,306)(H,259,308)(H,260,285)(H,261,284)(H,262,301)(H,263,309)(H,277,278)(H,279,280)(H4,213,214,222)(H4,215,216,223)(H4,217,218,224)(H4,219,220,225)/t107-,108-,109-,110-,111+,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,157-,158-,159-,160-/m0/s1
PubChem CID44566120
ChEMBLCHEMBL526154
IUPHARN/A
BindingDB50250029
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

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
250442Pituitary adenylate cyclase-activating polypeptide type I receptorP41586ADCYAP1R1Homo sapiens (Human)468

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218