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Ligand

NameCHEMBL172551
Molecular formulaC33H44N4O2
IUPAC name(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
Molecular weight528.741
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP3.6
Synonyms(2R)-2-((3S,4S)-3-{[4-(3-Benzyl-1-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-4-phenylpyrrolidin-1-yl)-3-methylbutanoic acid
2-{3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-3-methyl-butyric acid
BDBM50141878
(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethyl-pyrazol-3-yl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]-3-methyl-butanoic acid
(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
[ Show all ]
Inchi KeyAEIOWUHRHMTSSU-QTKNLHBISA-N
Inchi IDInChI=1S/C33H44N4O2/c1-4-37-31(20-29(34-37)19-25-11-7-5-8-12-25)27-15-17-35(18-16-27)21-28-22-36(32(24(2)3)33(38)39)23-30(28)26-13-9-6-10-14-26/h5-14,20,24,27-28,30,32H,4,15-19,21-23H2,1-3H3,(H,38,39)/t28-,30+,32+/m0/s1
PubChem CID516364
ChEMBLCHEMBL172551
IUPHARN/A
BindingDB50141878
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
3502C-C chemokine receptor type 5P51681CCR5Homo sapiens (Human)352

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