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BDBM33127

E3L001711
Internal ID: BDB001711
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001711/BDB001711.sdf
Basic Properties
Compound ID
E3L001711
Internal ID
BDB001711
Molecular formula
C24H17ClN2O3
Molecular weight
416.864000
Exact mass
416.092770
XLogP
4.7811
TPSA
75.2700
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 17000.00000000 nM
2 activity record(s) imported
InChIKey
ZABGJWMVDAAMRY-UHFFFAOYSA-N
SMILES
Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
Aliases
BDBM33127 (preferred) N-[3-(3-chloro-4-methylanilino)-1,4-dioxonaphthalen-2-yl]benzamide (source_name) BDBM33127 (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:BDBM33127 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33127 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID5082182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001711/BDB001711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001711/BDB001711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001711/BDB001711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001711/BDB001711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001711/BDB001711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM33127 IC50 17000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM33127 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1