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BDBM147389

E3L006499
Internal ID: BDB006499
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006499/BDB006499.sdf
Basic Properties
Compound ID
E3L006499
Internal ID
BDB006499
Molecular formula
C33H31ClN2O
Molecular weight
507.077000
Exact mass
506.212491
XLogP
8.4263
TPSA
34.0300
HBA / HBD
1 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
SZTZVRYRNHQXIG-QHCPKHFHSA-N
SMILES
Cc1cc(Cl)ccc1[C@H](C)NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2)cc1
Aliases
BDBM147389 (preferred) N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (source_name) BDBM147389 (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:BDBM147389 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147389 Open - 10.7270/Q2X63KNR
PubChem CID71099318 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)ccc1[C@H](C)NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006499/BDB006499.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006499/BDB006499.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006499/BDB006499.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006499/BDB006499.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006499/BDB006499.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147389 IC50 11 nM High DOI: 10.7270/Q2X63KNR 1