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Ligand

NameCHEMBL64849
Molecular formulaC43H53N7O10
IUPAC name4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-[[(2S)-6-[[2-(4-hydroxyphenyl)acetyl]amino]-2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
Molecular weight827.936
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP3.2
Synonyms3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-6-[2-(4-hydroxy-phenyl)-acetylamino]-hexanoylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid; hydrate
BDBM50002488
Inchi KeyCTFIFDUMDISFNQ-YZIBIVTLSA-N
Inchi IDInChI=1S/C43H53N7O10/c1-43(2,3)60-42(59)50-34(23-28-25-46-31-14-8-7-13-30(28)31)40(57)47-32(15-9-10-20-45-36(52)22-27-16-18-29(51)19-17-27)39(56)49-35(24-37(53)54)41(58)48-33(38(44)55)21-26-11-5-4-6-12-26/h4-8,11-14,16-19,25,32-35,46,51H,9-10,15,20-24H2,1-3H3,(H2,44,55)(H,45,52)(H,47,57)(H,48,58)(H,49,56)(H,50,59)(H,53,54)/t32-,33?,34?,35?/m0/s1
PubChem CID44303440
ChEMBLN/A
IUPHARN/A
BindingDB50002488
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
519915Cholecystokinin receptor type AQ63931CCKARCavia porcellus (Guinea pig)430
50070Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447

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