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BDBM53185

E3L002988
Internal ID: BDB002988
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002988/BDB002988.sdf
Basic Properties
Compound ID
E3L002988
Internal ID
BDB002988
Molecular formula
C13H7F3N2O
Molecular weight
264.206000
Exact mass
264.051048
XLogP
3.6701
TPSA
41.4600
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 9200.00000000 nM
2 activity record(s) imported
InChIKey
FRZCJQMDGWOKDO-UHFFFAOYSA-N
SMILES
O=Cc1ccc2cccc3c2c1NC(C(F)(F)F)=N3
Aliases
BDBM53185 (preferred) BDBM53185 (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:BDBM53185 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM53185 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=Cc1ccc2cccc3c2c1NC(C(F)(F)F)=N3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002988/BDB002988.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002988/BDB002988.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002988/BDB002988.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002988/BDB002988.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002988/BDB002988.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM53185 IC50 20400 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM53185 IC50 9200 nM Low DOI: 10.7270/Q2JS9NZB 1