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Ligand

NameCHEMBL368265
Molecular formulaC36H48N4O2
IUPAC name(2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
Molecular weight568.806
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP4.6
Synonyms{3-[4-(4-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-cyclohexyl-acetic acid
(2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
AC1LAMEJ
(2R)-((3S,4S)-3-{[4-(4-Benzyl-1-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-4-phenylpyrrolidin-1-yl)(cyclohexyl)acetic acid
(R)-2-((3S,4S)-3-((4-(4-benzyl-1-ethyl-1H-pyrazol-5-yl)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)-2-cyclohexylacetic acid
[ Show all ]
Inchi KeyABASHAPKXWJBNZ-VUHKNJSWSA-N
Inchi IDInChI=1S/C36H48N4O2/c1-2-40-34(31(23-37-40)22-27-12-6-3-7-13-27)30-18-20-38(21-19-30)24-32-25-39(26-33(32)28-14-8-4-9-15-28)35(36(41)42)29-16-10-5-11-17-29/h3-4,6-9,12-15,23,29-30,32-33,35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42)/t32-,33+,35+/m0/s1
PubChem CID516332
ChEMBLCHEMBL368265
IUPHARN/A
BindingDB50141838
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
711C-C chemokine receptor type 5P51681CCR5Homo sapiens (Human)352

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