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BDBM50137108

E3L046495
Internal ID: BDB046495
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046495/BDB046495.sdf
Basic Properties
Compound ID
E3L046495
Internal ID
BDB046495
Molecular formula
C29H12N5O5
Molecular weight
510.445000
Exact mass
510.083843
XLogP
3.0228
TPSA
148.6900
HBA / HBD
8 / 0
Rotatable bonds
10
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 6500.00000000 nM
1 activity record(s) imported
InChIKey
AHMVTMIRKDXMRQ-UHFFFAOYSA-N
SMILES
N#Cc1ccc(O[C][C]N([C][C]Oc2ccc(C#N)cc2)c2ccc([C]=C3C(=O)[N]C(=O)[N]C3=O)cc2)cc1
Aliases
BDBM50137108 (preferred) BDBM50137108 (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:BDBM50137108 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50137108 Open - 10.1016/j.ejmech.2015.11.030 PMID: 26708109
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(O[C][C]N([C][C]Oc2ccc(C#N)cc2)c2ccc([C]=C3C(=O)[N]C(=O)[N]C3=O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046495/BDB046495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046495/BDB046495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046495/BDB046495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046495/BDB046495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046495/BDB046495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50137108 IC50 6500 nM Low DOI: 10.1016/j.ejmech.2015.11.030
PMID: 26708109 		1