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Ligand

NameCHEMBL433647
Molecular formulaC43H52N8O13S2
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[4-[[(2S)-2-(carboxyamino)-3-(4-sulfophenyl)propanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
Molecular weight953.052
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP1.0
SynonymsBDBM50003196
N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2-[2-{4-[2-carboxyamino-3-(4-sulfo-phenyl)-propionylamino]-butyrylamino}-3-(1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyrylamino}-succinamic acid
Inchi KeyVEVCEQJKWKPPMJ-ZZTWKDBPSA-N
Inchi IDInChI=1S/C43H52N8O13S2/c1-65-19-17-31(40(57)50-35(23-37(53)54)42(59)49-32(38(44)55)20-25-8-3-2-4-9-25)48-41(58)34(22-27-24-46-30-11-6-5-10-29(27)30)47-36(52)12-7-18-45-39(56)33(51-43(60)61)21-26-13-15-28(16-14-26)66(62,63)64/h2-6,8-11,13-16,24,31-35,46,51H,7,12,17-23H2,1H3,(H2,44,55)(H,45,56)(H,47,52)(H,48,58)(H,49,59)(H,50,57)(H,53,54)(H,60,61)(H,62,63,64)/t31-,32-,33-,34-,35-/m0/s1
PubChem CID44348651
ChEMBLCHEMBL433647
IUPHARN/A
BindingDB50003196
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
353329Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
353330Cholecystokinin receptor type AP32238CCKARHomo sapiens (Human)428
353331Gastrin/cholecystokinin type B receptorP79266CCKBRBos taurus (Bovine)454

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