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BDBM71432

E3L003401
Internal ID: BDB003401
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003401/BDB003401.sdf
Basic Properties
Compound ID
E3L003401
Internal ID
BDB003401
Molecular formula
C23H18N2O5S
Molecular weight
434.473000
Exact mass
434.093643
XLogP
3.7711
TPSA
105.0600
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 441.00000000 nM
2 activity record(s) imported
InChIKey
BQUUTNOUIXDXTN-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1
Aliases
BDBM71432 (preferred) N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide (source_name) BDBM71432 (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:BDBM71432 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71432 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID4224502 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003401/BDB003401.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003401/BDB003401.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003401/BDB003401.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003401/BDB003401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003401/BDB003401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71432 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71432 IC50 441 nM Moderate DOI: 10.7270/Q2JS9NZB 1