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Ligand

NameCHEMBL176426
Molecular formulaC35H44F4N4O3
IUPAC name(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
Molecular weight644.756
Hydrogen bond acceptor10
Hydrogen bond donor1
XlogP5.3
SynonymsAC1LAMAD
(2R)-2-[(3S,4S)-3-[(4-{1-Ethyl-3-[4-(trifluoromethoxy)benzyl]-1H-pyrazol-5-yl}piperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
2-[3-{4-[2-Ethyl-5-(4-trifluoromethoxy-benzyl)-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3,3-dimethyl-butyric acid
BDBM50141973
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-butanoic acid
[ Show all ]
Inchi KeyAWVSZEIDIPLFFV-LEFKNYOOSA-N
Inchi IDInChI=1S/C35H44F4N4O3/c1-5-43-31(19-28(40-43)17-23-9-11-29(12-10-23)46-35(37,38)39)24-13-15-41(16-14-24)20-26-21-42(32(33(44)45)34(2,3)4)22-30(26)25-7-6-8-27(36)18-25/h6-12,18-19,24,26,30,32H,5,13-17,20-22H2,1-4H3,(H,44,45)/t26-,30+,32-/m0/s1
PubChem CID516280
ChEMBLCHEMBL176426
IUPHARN/A
BindingDB50141973
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: 1
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GLASS IDNameUniProtGeneSpeciesLength
16405C-C chemokine receptor type 5P51681CCR5Homo sapiens (Human)352

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