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Ligand

NameCHEMBL436123
Molecular formulaC33H40N6O6S
IUPAC nametert-butyl N-[(2R)-1-[[(3R,6S,8aS)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
Molecular weight648.779
Hydrogen bond acceptor7
Hydrogen bond donor5
XlogP3.3
SynonymsBDBM50177871
(3S,6S,9R,1''R)-3-[Nalpha-(tert-butoxycarbonyl)-D-tryptophyl)amino]-9-[(1''-carbamoyl-2''-phenyl)ethyl]carbamoyl-2-oxo-7-thio-1-azabicyclo[4.3.0]nonane
Inchi KeyBCTNVHYDCBUXNU-VQHLWIOESA-N
Inchi IDInChI=1S/C33H40N6O6S/c1-33(2,3)45-32(44)38-25(16-20-17-35-22-12-8-7-11-21(20)22)29(41)36-23-13-14-27-39(31(23)43)26(18-46-27)30(42)37-24(28(34)40)15-19-9-5-4-6-10-19/h4-12,17,23-27,35H,13-16,18H2,1-3H3,(H2,34,40)(H,36,41)(H,37,42)(H,38,44)/t23-,24+,25+,26-,27-/m0/s1
PubChem CID11664622
ChEMBLCHEMBL436123
IUPHARN/A
BindingDB50177871
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
20503Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
20504Gastrin/cholecystokinin type B receptorP30553CckbrRattus norvegicus (Rat)452

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