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Ligand

NameCHEMBL2112070
Molecular formulaC27H26ClF6N3O3
IUPAC nameN-[(E,2S)-1-(4-chlorophenyl)-5-oxo-5-[[(3R)-2-oxoazepan-3-yl]amino]pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
Molecular weight589.963
Hydrogen bond acceptor9
Hydrogen bond donor2
XlogP5.6
SynonymsBDBM50403787
N-Methyl-N-[(1S,2E)-1-(4-chlorobenzyl)-4-oxo-4-[[(3R)-2-oxohexahydro-1H-azepine-3alpha-yl]amino]-2-butenyl]-3,5-bis(trifluoromethyl)benzamide
Inchi KeyATMHFQDWDFHUDF-CXNSYNGHSA-N
Inchi IDInChI=1S/C27H26ClF6N3O3/c1-37(25(40)17-13-18(26(29,30)31)15-19(14-17)27(32,33)34)21(12-16-5-7-20(28)8-6-16)9-10-23(38)36-22-4-2-3-11-35-24(22)39/h5-10,13-15,21-22H,2-4,11-12H2,1H3,(H,35,39)(H,36,38)/b10-9+/t21-,22-/m1/s1
PubChem CID71452663
ChEMBLCHEMBL2112070
IUPHARN/A
BindingDB50403787
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
14109Substance-K receptorP21452TACR2Homo sapiens (Human)398
14110Substance-P receptorP25103TACR1Homo sapiens (Human)407

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