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Ligand

NameCHEMBL177156
Molecular formulaC39H47FN4O4S
IUPAC name(2R)-2-[(3S,4S)-3-[[4-[5-[[4-(benzenesulfonyl)phenyl]methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
Molecular weight686.887
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP4.5
Synonyms(2R)-2-[(3S,4S)-3-[[4-[5-[[4-(benzenesulfonyl)phenyl]methyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-butanoic acid
(2R)-2-[(3S,4S)-3-[[4-[5-[[4-(benzenesulfonyl)phenyl]methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
AC1LAM2M
(2R)-2-[(3S,4S)-3-[(4-{1-Ethyl-3-[4-(phenylsulfonyl)benzyl]-1H-pyrazol-5-yl}piperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
(R)-2-[(2S,3S)-3-{4-[5-(4-Benzenesulfonyl-benzyl)-2-ethyl-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-methyl-butyric acid
[ Show all ]
Inchi KeyARFHIUFTOLCGFS-XXSKFNENSA-N
Inchi IDInChI=1S/C39H47FN4O4S/c1-4-44-37(23-33(41-44)21-28-13-15-35(16-14-28)49(47,48)34-11-6-5-7-12-34)29-17-19-42(20-18-29)24-31-25-43(38(27(2)3)39(45)46)26-36(31)30-9-8-10-32(40)22-30/h5-16,22-23,27,29,31,36,38H,4,17-21,24-26H2,1-3H3,(H,45,46)/t31-,36+,38+/m0/s1
PubChem CID516187
ChEMBLCHEMBL177156
IUPHARN/A
BindingDB50141894
DrugBankN/A

Structure

SDF download

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

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
12412C-C chemokine receptor type 5P51681CCR5Homo sapiens (Human)352

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