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Ligand

NameCHEMBL122438
Molecular formulaC46H56N8O13S2
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-(carboxyamino)-3-(4-sulfophenyl)propanoyl]amino]cyclopentyl]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
Molecular weight993.117
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP1.8
SynonymsBDBM50003204
N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2-[2-(2-{2-[2-carboxyamino-3-(4-sulfo-phenyl)-propionylamino]-cyclopentyl}-acetylamino)-3-(1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyrylamino}-succinamic acid
Inchi KeyUTASPKJYLNADST-YDFZJHKUSA-N
Inchi IDInChI=1S/C46H56N8O13S2/c1-68-19-18-34(42(59)53-38(24-40(56)57)45(62)52-35(41(47)58)20-26-8-3-2-4-9-26)51-44(61)37(22-29-25-48-33-12-6-5-11-31(29)33)49-39(55)23-28-10-7-13-32(28)50-43(60)36(54-46(63)64)21-27-14-16-30(17-15-27)69(65,66)67/h2-6,8-9,11-12,14-17,25,28,32,34-38,48,54H,7,10,13,18-24H2,1H3,(H2,47,58)(H,49,55)(H,50,60)(H,51,61)(H,52,62)(H,53,59)(H,56,57)(H,63,64)(H,65,66,67)/t28?,32-,34+,35+,36+,37+,38+/m1/s1
PubChem CID44348922
ChEMBLCHEMBL122438
IUPHARN/A
BindingDB50003204
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
344878Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
344879Gastrin/cholecystokinin type B receptorP79266CCKBRBos taurus (Bovine)454

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