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Ligand

NameCHEMBL438911
Molecular formulaC47H59N9O13S3
IUPAC name(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-sulfophenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight1054.22
Hydrogen bond acceptor15
Hydrogen bond donor11
XlogP0.7
Synonyms3-{2-[2-(2-{2-[2-Acetylamino-3-(4-sulfo-phenyl)-propionylamino]-4-methylsulfanyl-butyrylamino}-acetylamino)-3-(1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyrylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid
BDBM50003665
Inchi KeyGXSMQLPRQIGSAA-HBRWQXLPSA-N
Inchi IDInChI=1S/C47H59N9O13S3/c1-27(57)51-37(22-29-13-15-31(16-14-29)72(67,68)69)45(64)53-34(17-19-70-2)43(62)50-26-40(58)52-38(23-30-25-49-33-12-8-7-11-32(30)33)46(65)54-35(18-20-71-3)44(63)56-39(24-41(59)60)47(66)55-36(42(48)61)21-28-9-5-4-6-10-28/h4-16,25,34-39,49H,17-24,26H2,1-3H3,(H2,48,61)(H,50,62)(H,51,57)(H,52,58)(H,53,64)(H,54,65)(H,55,66)(H,56,63)(H,59,60)(H,67,68,69)/t34-,35-,36-,37-,38-,39+/m0/s1
PubChem CID44356078
ChEMBLCHEMBL438911
IUPHARN/A
BindingDB50003665
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
107876Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
107875Gastrin/cholecystokinin type B receptorP79266CCKBRBos taurus (Bovine)454

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