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Ligand

NameCHEMBL328422
Molecular formulaC44H56N8O9
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-6-[(2,6-dimethylphenyl)carbamoylamino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
Molecular weight840.979
Hydrogen bond acceptor9
Hydrogen bond donor9
XlogP4.1
SynonymsBDBM50007924
3-{1-[1-aminobutyl oxycarbonylamino-2-(1H-3-indolyl)ethylcarboxamido]-5-formamido 2,6dimethyl phenylaminopentylcarboxamido}-3-(1-carbamoyl-2-phenylethylcarbamoyl)propanoic acid
Inchi KeyBDGWUXGJIBCYJJ-BBACVFHCSA-N
Inchi IDInChI=1S/C44H56N8O9/c1-26-14-13-15-27(2)37(26)52-42(59)46-21-12-11-20-32(39(56)50-35(24-36(53)54)41(58)49-33(38(45)55)22-28-16-7-6-8-17-28)48-40(57)34(51-43(60)61-44(3,4)5)23-29-25-47-31-19-10-9-18-30(29)31/h6-10,13-19,25,32-35,47H,11-12,20-24H2,1-5H3,(H2,45,55)(H,48,57)(H,49,58)(H,50,56)(H,51,60)(H,53,54)(H2,46,52,59)/t32-,33-,34-,35-/m0/s1
PubChem CID14775111
ChEMBLCHEMBL328422
IUPHARN/A
BindingDB50007924
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
20914Cholecystokinin receptor type AQ63931CCKARCavia porcellus (Guinea pig)430
20913Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447

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