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BDBM50498891

E3L057920
Internal ID: BDB057920
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057920/BDB057920.sdf
Basic Properties
Compound ID
E3L057920
Internal ID
BDB057920
Molecular formula
C39H42N2O3
Molecular weight
586.776000
Exact mass
586.319543
XLogP
9.3122
TPSA
71.3300
HBA / HBD
2 / 2
Rotatable bonds
10
Heavy atoms / rings
44 / 5
Activity summary
EC50 unknown 226.00000000 nM
2 activity record(s) imported
InChIKey
KDBITMBUICXATG-BHVANESWSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](CC(C)C)c3cccc(C(C)C)c3)cc12
Aliases
BDBM50498891 (preferred) (S)-4'-((5-((1-(3-isopropylphenyl)-3-methylbutyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid (source_name) BDBM50498891 (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:BDBM50498891 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50498891 Open - 10.1021/acsmedchemlett.5b00218 PMID: 26396687
PubChem CID53389252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](CC(C)C)c3cccc(C(C)C)c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057920/BDB057920.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057920/BDB057920.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057920/BDB057920.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057920/BDB057920.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057920/BDB057920.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50498891 IC50 1222 nM Low DOI: 10.1021/acsmedchemlett.5b00218
PMID: 26396687 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50498891 EC50 226 nM Moderate DOI: 10.1021/acsmedchemlett.5b00218
PMID: 26396687 		1