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BDBM147281

E3L006391
Internal ID: BDB006391
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006391/BDB006391.sdf
Basic Properties
Compound ID
E3L006391
Internal ID
BDB006391
Molecular formula
C33H30N2O4
Molecular weight
518.613000
Exact mass
518.220557
XLogP
6.6102
TPSA
80.5600
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 4.00000000 nM
3 activity record(s) imported
InChIKey
MPPDOPAMVCVSQN-UHFFFAOYSA-N
SMILES
COc1cccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)c1
Aliases
BDBM147281 (preferred) 4'-((5-(3-methoxybenzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid (source_name) BDBM147281 (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:BDBM147281 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147281 Open - 10.7270/Q2X63KNR; 10.1021/acsmedchemlett.5b00218 PMID: 26396687
PubChem CID53239857 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CNC(=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/BDB006391/BDB006391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006391/BDB006391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006391/BDB006391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006391/BDB006391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006391/BDB006391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147281 IC50 4 nM Very high DOI: 10.1021/acsmedchemlett.5b00218
PMID: 26396687 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147281 IC50 4 nM Very high DOI: 10.7270/Q2X63KNR 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147281 EC50 188 nM Moderate DOI: 10.1021/acsmedchemlett.5b00218
PMID: 26396687 		1