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Ligand

NameCHEMBL386376
Molecular formulaC47H52N8O13S2
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[3-[[(2S)-2-(carboxyamino)-3-(4-sulfophenyl)propanoyl]amino]-2-methylbenzoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
Molecular weight1001.1
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP2.6
SynonymsBDBM50003201
N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2-[2-{3-[2-carboxyamino-3-(4-sulfo-phenyl)-propionylamino]-2-methyl-benzoylamino}-3-(1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyrylamino}-succinamic acid
Inchi KeyKCPIIGWLHWEFLP-MQDBWYGVSA-N
Inchi IDInChI=1S/C47H52N8O13S2/c1-26-31(12-8-14-33(26)50-44(61)37(55-47(64)65)22-28-15-17-30(18-16-28)70(66,67)68)42(59)53-38(23-29-25-49-34-13-7-6-11-32(29)34)45(62)51-35(19-20-69-2)43(60)54-39(24-40(56)57)46(63)52-36(41(48)58)21-27-9-4-3-5-10-27/h3-18,25,35-39,49,55H,19-24H2,1-2H3,(H2,48,58)(H,50,61)(H,51,62)(H,52,63)(H,53,59)(H,54,60)(H,56,57)(H,64,65)(H,66,67,68)/t35-,36-,37-,38-,39-/m0/s1
PubChem CID44348901
ChEMBLCHEMBL386376
IUPHARN/A
BindingDB50003201
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
165952Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
165953Gastrin/cholecystokinin type B receptorP79266CCKBRBos taurus (Bovine)454

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