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BDBM33142

E3L001712
Internal ID: BDB001712
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001712/BDB001712.sdf
Basic Properties
Compound ID
E3L001712
Internal ID
BDB001712
Molecular formula
C23H15ClN2O3
Molecular weight
402.837000
Exact mass
402.077120
XLogP
4.4727
TPSA
75.2700
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 39700.00000000 nM
2 activity record(s) imported
InChIKey
XGOQZHCTKBHLGV-UHFFFAOYSA-N
SMILES
O=C(NC1=C(Nc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O)c1ccccc1
Aliases
BDBM33142 (preferred) N-[3-(4-chloroanilino)-1,4-dioxonaphthalen-2-yl]benzamide (source_name) BDBM33142 (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:BDBM33142 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33142 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID4112523 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1=C(Nc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001712/BDB001712.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001712/BDB001712.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001712/BDB001712.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001712/BDB001712.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001712/BDB001712.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM33142 IC50 39700 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM33142 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1