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Ligand

NameCHEMBL331408
Molecular formulaC46H50N8O13S2
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]benzoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
Molecular weight987.069
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP2.2
SynonymsBDBM50003202
N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2-[2-{3-[2-carboxyamino-3-(4-sulfo-phenyl)-propionylamino]-benzoylamino}-3-(1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyrylamino}-succinamic acid
Inchi KeyMYIFBJRCKAELDY-LQWITFIISA-N
Inchi IDInChI=1S/C46H50N8O13S2/c1-68-19-18-34(42(59)53-38(24-39(55)56)45(62)51-35(40(47)57)20-26-8-3-2-4-9-26)50-44(61)37(23-29-25-48-33-13-6-5-12-32(29)33)52-41(58)28-10-7-11-30(22-28)49-43(60)36(54-46(63)64)21-27-14-16-31(17-15-27)69(65,66)67/h2-17,22,25,34-38,48,54H,18-21,23-24H2,1H3,(H2,47,57)(H,49,60)(H,50,61)(H,51,62)(H,52,58)(H,53,59)(H,55,56)(H,63,64)(H,65,66,67)/t34-,35-,36-,37-,38-/m0/s1
PubChem CID44348650
ChEMBLCHEMBL331408
IUPHARN/A
BindingDB50003202
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
217119Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
217118Gastrin/cholecystokinin type B receptorP79266CCKBRBos taurus (Bovine)454

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