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Ligand

NameCHEMBL317755
Molecular formulaC40H50N8O9S
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methanesulfonamido)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
Molecular weight818.947
Hydrogen bond acceptor10
Hydrogen bond donor8
XlogP2.3
SynonymsBDBM50044041
methylsulfonyl-Trp-Lys(Tac)-Asp-N(Me)-Phe-NH2
Inchi KeyBVCOWYIUTKVWMK-CUPIEXAXSA-N
Inchi IDInChI=1S/C40H50N8O9S/c1-25-13-7-9-17-29(25)46-40(55)42-20-12-11-19-31(44-38(53)32(47-58(3,56)57)22-27-24-43-30-18-10-8-16-28(27)30)37(52)45-33(23-35(49)50)39(54)48(2)34(36(41)51)21-26-14-5-4-6-15-26/h4-10,13-18,24,31-34,43,47H,11-12,19-23H2,1-3H3,(H2,41,51)(H,44,53)(H,45,52)(H,49,50)(H2,42,46,55)/t31-,32-,33-,34-/m0/s1
PubChem CID10010656
ChEMBLCHEMBL317755
IUPHARN/A
BindingDB50044041
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
33593Cholecystokinin receptor type AQ63931CCKARCavia porcellus (Guinea pig)430
33592Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447

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