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BDBM83915

E3L003653
Internal ID: BDB003653
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003653/BDB003653.sdf
Basic Properties
Compound ID
E3L003653
Internal ID
BDB003653
Molecular formula
C10H8F3N3O
Molecular weight
243.188000
Exact mass
243.061947
XLogP
1.8878
TPSA
50.6800
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 17700.00000000 nM
2 activity record(s) imported
InChIKey
IRBHKWSMJIQTEK-UHFFFAOYSA-N
SMILES
Cc1cc(=O)n(-c2ccc(C(F)(F)F)cn2)[nH]1
Aliases
BDBM83915 (preferred) 5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one (source_name) BDBM83915 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM83915 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83915 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID66020846 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(=O)n(-c2ccc(C(F)(F)F)cn2)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003653/BDB003653.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003653/BDB003653.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003653/BDB003653.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003653/BDB003653.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003653/BDB003653.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83915 IC50 17700 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83915 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1