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BDBM50519881

E3L058946
Internal ID: BDB058946
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058946/BDB058946.sdf
Basic Properties
Compound ID
E3L058946
Internal ID
BDB058946
Molecular formula
C20H12Cl2N2O3S
Molecular weight
431.300000
Exact mass
429.994569
XLogP
5.7667
TPSA
72.1900
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
LDKVVDVRWBVBGM-UHFFFAOYSA-N
SMILES
Cc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(Cl)cccc1Cl
Aliases
BDBM50519881 (preferred) 4-[1-[2,6-Bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid (source_name) BDBM50519881 (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:BDBM50519881 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50519881 Open - 10.1021/acs.jmedchem.9b01372; 10.7270/Q2GB282C PMID: 31821760; 35714534
PubChem CID90466288 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(Cl)cccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058946/BDB058946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058946/BDB058946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058946/BDB058946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058946/BDB058946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058946/BDB058946.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50519881 IC50 14700 nM Low DOI: 10.1021/acs.jmedchem.9b01372
PMID: 31821760 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50519881 EC50 300 nM Moderate DOI: 10.7270/Q2GB282C
PMID: 35714534 		1