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BDBM50084040

E3L045510
Internal ID: BDB045510
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045510/BDB045510.sdf
Basic Properties
Compound ID
E3L045510
Internal ID
BDB045510
Molecular formula
C21H7O4
Molecular weight
323.283000
Exact mass
323.034434
XLogP
3.4876
TPSA
55.4300
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
Ki unknown 221.00000000 nM
2 activity record(s) imported
InChIKey
DTPBLINXWJKCBA-FQEVSTJZSA-N
SMILES
[C]Oc1cc2c(cc1[C][C]=C([C])[C])C(=O)[C][C@@H](c1ccc([O])cc1)O2
Aliases
BDBM50084040 (preferred) BDBM50084040 (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:BDBM50084040 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50084040 Open - 10.1016/j.bmcl.2015.04.029 PMID: 25978962
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C]Oc1cc2c(cc1[C][C]=C([C])[C])C(=O)[C][C@@H](c1ccc([O])cc1)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045510/BDB045510.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045510/BDB045510.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045510/BDB045510.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045510/BDB045510.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045510/BDB045510.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50084040 IC50 617 nM Moderate DOI: 10.1016/j.bmcl.2015.04.029
PMID: 25978962 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50084040 Ki 221 nM Moderate DOI: 10.1016/j.bmcl.2015.04.029
PMID: 25978962 		1