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Ligand

NameCHEMBL175348
Molecular formulaC35H46F2N4O3
IUPAC name(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxy-3-fluorophenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
Molecular weight608.775
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP4.1
Synonyms(2R)-2-[(3S,4S)-3-({4-[3-(4-Ethoxy-3-fluorobenzyl)-1-ethyl-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-Ethoxy-3-fluoro-benzyl)-2-ethyl-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-methyl-butyric acid
BDBM50141944
(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxy-3-fluoro-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-ethoxy-3-fluorophenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
[ Show all ]
Inchi KeyAZCPMEMQWSWETI-PEMZAYNASA-N
Inchi IDInChI=1S/C35H46F2N4O3/c1-5-41-32(19-29(38-41)16-24-10-11-33(44-6-2)31(37)17-24)25-12-14-39(15-13-25)20-27-21-40(34(23(3)4)35(42)43)22-30(27)26-8-7-9-28(36)18-26/h7-11,17-19,23,25,27,30,34H,5-6,12-16,20-22H2,1-4H3,(H,42,43)/t27-,30+,34+/m0/s1
PubChem CID516201
ChEMBLCHEMBL175348
IUPHARN/A
BindingDB50141944
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
18032C-C chemokine receptor type 5P51681CCR5Homo sapiens (Human)352

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