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Ligand

NameCHEMBL408800
Molecular formulaC34H45FN4O3
IUPAC name(2R,3R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-hydroxyphenyl)methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
Molecular weight576.757
Hydrogen bond acceptor7
Hydrogen bond donor2
XlogP3.7
SynonymsAC1LAM84
(2R,3R)-2-[(3S,4S)-3-({4-[1-Ethyl-3-(4-hydroxybenzyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
(2R,4R)-2-[(2S,3S)-3-{4-[2-Ethyl-5-(4-hydroxy-benzyl)-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-methyl-pentanoic acid
BDBM50141996
(2R,3R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-hydroxyphenyl)methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
[ Show all ]
Inchi KeyAYQPUUZHDGKDRB-KLTPPHAJSA-N
Inchi IDInChI=1S/C34H45FN4O3/c1-4-23(3)33(34(41)42)38-21-27(31(22-38)26-7-6-8-28(35)18-26)20-37-15-13-25(14-16-37)32-19-29(36-39(32)5-2)17-24-9-11-30(40)12-10-24/h6-12,18-19,23,25,27,31,33,40H,4-5,13-17,20-22H2,1-3H3,(H,41,42)/t23-,27+,31-,33-/m1/s1
PubChem CID516253
ChEMBLCHEMBL408800
IUPHARN/A
BindingDB50141996
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
17696C-C chemokine receptor type 5P51681CCR5Homo sapiens (Human)352

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