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BDBM71356

E3L003392
Internal ID: BDB003392
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003392/BDB003392.sdf
Basic Properties
Compound ID
E3L003392
Internal ID
BDB003392
Molecular formula
C18H14N2O3
Molecular weight
306.321000
Exact mass
306.100442
XLogP
2.2890
TPSA
80.4700
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 10400.00000000 nM
2 activity record(s) imported
InChIKey
LCEWPYXCCGPGDU-UHFFFAOYSA-N
SMILES
CC(=O)N(C1=C(N)C(=O)c2ccccc2C1=O)c1ccccc1
Aliases
BDBM71356 (preferred) N-(3-Amino-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-N-phenylacetamide (source_name) BDBM71356 (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:BDBM71356 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71356 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID5182455 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N(C1=C(N)C(=O)c2ccccc2C1=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003392/BDB003392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003392/BDB003392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003392/BDB003392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003392/BDB003392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003392/BDB003392.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71356 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71356 IC50 10400 nM Low DOI: 10.7270/Q2JS9NZB 1