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BDBM147210

E3L006328
Internal ID: BDB006328
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006328/BDB006328.sdf
Basic Properties
Compound ID
E3L006328
Internal ID
BDB006328
Molecular formula
C34H32N2O4
Molecular weight
532.640000
Exact mass
532.236208
XLogP
7.1712
TPSA
80.5600
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.90000000 nM
3 activity record(s) imported
InChIKey
QNANVKGUWWFSIH-QFIPXVFZSA-N
SMILES
COc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1
Aliases
BDBM147210 (preferred) (S)-4'-((5-(1-(4-Methoxyphenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid (source_name) BDBM147210 (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:BDBM147210 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147210 Open - 10.7270/Q2X63KNR; 10.1021/acsmedchemlett.5b00218 PMID: 26396687
PubChem CID71075179 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006328/BDB006328.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006328/BDB006328.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006328/BDB006328.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006328/BDB006328.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006328/BDB006328.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147210 IC50 0.9 nM Very high DOI: 10.1021/acsmedchemlett.5b00218
PMID: 26396687 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147210 IC50 0.9 nM Very high DOI: 10.7270/Q2X63KNR 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147210 EC50 2076 nM Low DOI: 10.1021/acsmedchemlett.5b00218
PMID: 26396687 		1