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BDBM64796

E3L003262
Internal ID: BDB003262
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003262/BDB003262.sdf
Basic Properties
Compound ID
E3L003262
Internal ID
BDB003262
Molecular formula
C17H10F3NO4
Molecular weight
349.264000
Exact mass
349.056192
XLogP
2.2030
TPSA
83.4700
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 2970.00000000 nM
2 activity record(s) imported
InChIKey
MCLXGPFUHLXFEK-UHFFFAOYSA-N
SMILES
O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1
Aliases
BDBM64796 (preferred) N1-(2-hydroxy-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)-4-(trifluoromethyl)benzamide (source_name) BDBM64796 (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:BDBM64796 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM64796 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2732881 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003262/BDB003262.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003262/BDB003262.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003262/BDB003262.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003262/BDB003262.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003262/BDB003262.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM64796 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM64796 IC50 2970 nM Low DOI: 10.7270/Q2JS9NZB 1