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BDBM42254

E3L002125
Internal ID: BDB002125
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002125/BDB002125.sdf
Basic Properties
Compound ID
E3L002125
Internal ID
BDB002125
Molecular formula
C19H18N2O3
Molecular weight
322.364000
Exact mass
322.131742
XLogP
3.9138
TPSA
81.5900
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 15700.00000000 nM
2 activity record(s) imported
InChIKey
AWMDCJIELYNCKW-UHFFFAOYSA-N
SMILES
Cc1ccc(Nc2c(NCC=O)c(O)c3ccccc3c2O)cc1
Aliases
BDBM42254 (preferred) 2-(2-Hydroxyethylamino)-3-(p-toluidino)-1,4-naphthoquinone (source_name) BDBM42254 (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:BDBM42254 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM42254 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91896527 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(Nc2c(NCC=O)c(O)c3ccccc3c2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002125/BDB002125.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002125/BDB002125.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002125/BDB002125.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002125/BDB002125.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002125/BDB002125.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42254 IC50 15700 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42254 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1