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BDBM147252

E3L006363
Internal ID: BDB006363
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006363/BDB006363.sdf
Basic Properties
Compound ID
E3L006363
Internal ID
BDB006363
Molecular formula
C33H29N3O5
Molecular weight
547.611000
Exact mass
547.210721
XLogP
7.0708
TPSA
114.4700
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 2.00000000 nM
3 activity record(s) imported
InChIKey
IIJDFXNUWZTHIM-OAQYLSRUSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H](C)c3ccc([N+](=O)[O-])cc3)cc12
Aliases
BDBM147252 (preferred) 4'-[(2,3-Dimethyl-5-{[(1r)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid (source_name) BDBM147252 (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:BDBM147252 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147252 Open - 10.7270/Q2X63KNR; 10.1021/acsmedchemlett.5b00218 PMID: 26396687
PubChem CID46846227 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](C)c3ccc([N+](=O)[O-])cc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006363/BDB006363.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006363/BDB006363.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006363/BDB006363.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006363/BDB006363.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006363/BDB006363.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147252 IC50 2 nM Very high DOI: 10.7270/Q2X63KNR 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147252 IC50 2 nM Very high DOI: 10.1021/acsmedchemlett.5b00218
PMID: 26396687 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147252 EC50 503 nM Moderate DOI: 10.1021/acsmedchemlett.5b00218
PMID: 26396687 		1