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BDBM50509565

E3L058361
Internal ID: BDB058361
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058361/BDB058361.sdf
Basic Properties
Compound ID
E3L058361
Internal ID
BDB058361
Molecular formula
C21H10ClF4N3O3
Molecular weight
463.774000
Exact mass
463.034682
XLogP
5.2963
TPSA
85.0800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
MOBGLSPZTAMCCO-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1
Aliases
BDBM50509565 (preferred) 4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (source_name) BDBM50509565 (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:BDBM50509565 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50509565 Open - 10.1021/acsmedchemlett.9b00431 PMID: 32071676
PubChem CID68279071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058361/BDB058361.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058361/BDB058361.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058361/BDB058361.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058361/BDB058361.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058361/BDB058361.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50509565 IC50 2000 nM Low DOI: 10.1021/acsmedchemlett.9b00431
PMID: 32071676 		1