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4-(2-Hydroxyanilino)naphthalene-1,2-dione

E3L003018
Internal ID: BDB003018
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003018/BDB003018.sdf
Basic Properties
Compound ID
E3L003018
Internal ID
BDB003018
Molecular formula
C16H11NO3
Molecular weight
265.268000
Exact mass
265.073893
XLogP
2.6106
TPSA
66.4000
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 2610.00000000 nM
2 activity record(s) imported
InChIKey
BNOCMOBNZBUGRY-UHFFFAOYSA-N
SMILES
O=C1C=C(Nc2ccccc2O)c2ccccc2C1=O
Aliases
BDBM57185 (preferred) 4-(2-Hydroxyanilino)naphthalene-1,2-dione (source_name) BDBM57185 (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:BDBM57185 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM57185 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1895705 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C=C(Nc2ccccc2O)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003018/BDB003018.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003018/BDB003018.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003018/BDB003018.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003018/BDB003018.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003018/BDB003018.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM57185 IC50 2610 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM57185 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1