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BDBM50399876

E3L055066
Internal ID: BDB055066
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055066/BDB055066.sdf
Basic Properties
Compound ID
E3L055066
Internal ID
BDB055066
Molecular formula
C24H29N3O3
Molecular weight
407.514000
Exact mass
407.220892
XLogP
4.0026
TPSA
83.3600
HBA / HBD
2 / 3
Rotatable bonds
6
Heavy atoms / rings
30 / 6
Activity summary
EC50 unknown 6000.00000000 nM
1 activity record(s) imported
InChIKey
CTHKDKLREUOIGQ-AHSSAWHLSA-N
SMILES
O=C(NCc1ccccc1Cn1cccc1C(=O)O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
Aliases
BDBM50399876 (preferred) BDBM50399876 (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:BDBM50399876 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50399876 Open - 10.1021/jm301194c PMID: 23130964
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccccc1Cn1cccc1C(=O)O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055066/BDB055066.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055066/BDB055066.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055066/BDB055066.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055066/BDB055066.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055066/BDB055066.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50399876 EC50 6000 nM Low DOI: 10.1021/jm301194c
PMID: 23130964 		1