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BDBM50498894

E3L057923
Internal ID: BDB057923
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057923/BDB057923.sdf
Basic Properties
Compound ID
E3L057923
Internal ID
BDB057923
Molecular formula
C39H42N2O3
Molecular weight
586.776000
Exact mass
586.319543
XLogP
9.4563
TPSA
71.3300
HBA / HBD
2 / 2
Rotatable bonds
11
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 81.00000000 nM
2 activity record(s) imported
InChIKey
RDCMWNANKKFTAL-BHVANESWSA-N
SMILES
CCCC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1cccc(C(C)C)c1
Aliases
BDBM50498894 (preferred) (S)-4'-((5-((1-(3-isopropylphenyl)pentyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid (source_name) BDBM50498894 (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:BDBM50498894 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50498894 Open - 10.1021/acsmedchemlett.5b00218 PMID: 26396687
PubChem CID53389234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1cccc(C(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057923/BDB057923.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057923/BDB057923.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057923/BDB057923.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057923/BDB057923.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057923/BDB057923.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50498894 IC50 81 nM High DOI: 10.1021/acsmedchemlett.5b00218
PMID: 26396687 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50498894 EC50 116 nM Moderate DOI: 10.1021/acsmedchemlett.5b00218
PMID: 26396687 		1