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BDBM42253

E3L002124
Internal ID: BDB002124
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002124/BDB002124.sdf
Basic Properties
Compound ID
E3L002124
Internal ID
BDB002124
Molecular formula
C19H18N2O4
Molecular weight
338.363000
Exact mass
338.126657
XLogP
3.6140
TPSA
90.8200
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 29400.00000000 nM
2 activity record(s) imported
InChIKey
HXQFOTMRXDHDDL-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2c(NCC=O)c(O)c3ccccc3c2O)cc1
Aliases
BDBM42253 (preferred) 2-(2-Hydroxyethylamino)-3-(p-anisidino)-1,4-naphthoquinone (source_name) BDBM42253 (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:BDBM42253 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM42253 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91896526 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2c(NCC=O)c(O)c3ccccc3c2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002124/BDB002124.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002124/BDB002124.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002124/BDB002124.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002124/BDB002124.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002124/BDB002124.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42253 IC50 29400 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42253 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1