< Back to small molecule database

BDBM147441

E3L006550
Internal ID: BDB006550
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006550/BDB006550.sdf
Basic Properties
Compound ID
E3L006550
Internal ID
BDB006550
Molecular formula
C34H32N2O3
Molecular weight
516.641000
Exact mass
516.241293
XLogP
7.4711
TPSA
71.3300
HBA / HBD
2 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
KQFBRMGNESOYGS-QHCPKHFHSA-N
SMILES
Cc1cccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)c1
Aliases
BDBM147441 (preferred) 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM147441 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM147441 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147441 Open - 10.7270/Q2X63KNR
PubChem CID52921705 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006550/BDB006550.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006550/BDB006550.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006550/BDB006550.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006550/BDB006550.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006550/BDB006550.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147441 IC50 11 nM High DOI: 10.7270/Q2X63KNR 1