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 44139716
Molecular formulaC141H222N40O38S
IUPAC name(3S)-4-[[(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-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-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
Molecular weight3117.63
Hydrogen bond acceptor46
Hydrogen bond donor47
XlogP-9.7
SynonymsN/A
Inchi KeyCDKYNPBQTFVHCK-CZZUANFNSA-N
Inchi IDInChI=1S/C141H222N40O38S/c1-16-75(10)113(179-108(189)66-155-120(200)102(63-109(190)191)174-135(215)104(67-182)176-119(199)88(145)62-84-65-152-70-156-84)139(219)175-98(58-80-28-18-17-19-29-80)129(209)160-77(12)116(196)169-103(64-110(192)193)133(213)178-106(69-184)136(216)173-101(61-83-39-45-87(187)46-40-83)132(212)177-105(68-183)134(214)164-93(34-27-54-154-141(150)151)126(206)171-99(59-81-35-41-85(185)42-36-81)130(210)163-92(33-26-53-153-140(148)149)124(204)161-89(30-20-23-50-142)122(202)165-94(47-48-107(146)188)127(207)166-95(49-55-220-15)121(201)158-79(14)118(198)180-111(73(6)7)137(217)167-91(32-22-25-52-144)123(203)162-90(31-21-24-51-143)125(205)172-100(60-82-37-43-86(186)44-38-82)131(211)170-97(57-72(4)5)128(208)159-76(11)115(195)157-78(13)117(197)181-112(74(8)9)138(218)168-96(114(147)194)56-71(2)3/h17-19,28-29,35-46,65,70-79,88-106,111-113,182-187H,16,20-27,30-34,47-64,66-69,142-145H2,1-15H3,(H2,146,188)(H2,147,194)(H,152,156)(H,155,200)(H,157,195)(H,158,201)(H,159,208)(H,160,209)(H,161,204)(H,162,203)(H,163,210)(H,164,214)(H,165,202)(H,166,207)(H,167,217)(H,168,218)(H,169,196)(H,170,211)(H,171,206)(H,172,205)(H,173,216)(H,174,215)(H,175,219)(H,176,199)(H,177,212)(H,178,213)(H,179,189)(H,180,198)(H,181,197)(H,190,191)(H,192,193)(H4,148,149,153)(H4,150,151,154)/t75-,76-,77-,78-,79-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,111-,112-,113-/m0/s1
PubChem CID44139716
ChEMBLCHEMBL445530
IUPHARN/A
BindingDB50250032
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
39376Pituitary adenylate cyclase-activating polypeptide type I receptorP41586ADCYAP1R1Homo sapiens (Human)468

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