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Ligand

NameCHEMBL320405
Molecular formulaC44H56N8O8
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
Molecular weight824.98
Hydrogen bond acceptor8
Hydrogen bond donor8
XlogP3.9
SynonymsBDBM50044039
(S)-N-((S)-1-Carbamoyl-2-phenyl-ethyl)-3-[(S)-2-[(S)-2-(2,2-dimethyl-propionylamino)-3-1H-indol-3-yl-propionylamino]-6-(3-o-tolyl-ureido)-hexanoylamino]-N-methyl-succinamic acid
Inchi KeyCOIBDTPFMDWIBS-ZYADHFCISA-N
Inchi IDInChI=1S/C44H56N8O8/c1-27-15-9-11-19-31(27)51-43(60)46-22-14-13-21-33(48-40(57)34(50-42(59)44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32)39(56)49-35(25-37(53)54)41(58)52(5)36(38(45)55)23-28-16-7-6-8-17-28/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,57)(H,49,56)(H,50,59)(H,53,54)(H2,46,51,60)/t33-,34-,35-,36-/m0/s1
PubChem CID10033396
ChEMBLCHEMBL320405
IUPHARN/A
BindingDB50044039
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
46683Cholecystokinin receptor type AQ63931CCKARCavia porcellus (Guinea pig)430
46682Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447

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