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Ligand

NameCHEMBL91987
Molecular formulaC25H31Cl2N3O3
IUPAC name(2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-methylpyrrolidine-1-carboxamide
Molecular weight492.441
Hydrogen bond acceptor3
Hydrogen bond donor3
XlogP4.7
SynonymsBDBM50105336
(2S)-N-[4-(Pivaloylaminomethyl)phenyl]-2-[(alphaS)-alpha-hydroxy-3,4-dichlorobenzyl]-5alpha-methylpyrrolidine-1-carboxamide
(2S,5S)-2-[(S)-(3,4-Dichloro-phenyl)-hydroxy-methyl]-5-methyl-pyrrolidine-1-carboxylic acid {4-[(2,2-dimethyl-propionylamino)-methyl]-phenyl}-amide
Inchi KeyAKKRATICIYCKJJ-RXYZOABWSA-N
Inchi IDInChI=1S/C25H31Cl2N3O3/c1-15-5-12-21(22(31)17-8-11-19(26)20(27)13-17)30(15)24(33)29-18-9-6-16(7-10-18)14-28-23(32)25(2,3)4/h6-11,13,15,21-22,31H,5,12,14H2,1-4H3,(H,28,32)(H,29,33)/t15-,21-,22-/m0/s1
PubChem CID9805672
ChEMBLCHEMBL91987
IUPHARN/A
BindingDB50105336
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
7637Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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