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BDBM42223

E3L002118
Internal ID: BDB002118
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002118/BDB002118.sdf
Basic Properties
Compound ID
E3L002118
Internal ID
BDB002118
Molecular formula
C21H20N2O3
Molecular weight
348.402000
Exact mass
348.147393
XLogP
3.5808
TPSA
69.6400
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 4030.00000000 nM
2 activity record(s) imported
InChIKey
WXKKXGUBCFUKNE-UHFFFAOYSA-N
SMILES
O=C1C(Nc2cccc(O)c2)=C(N2CCCCC2)C(=O)c2ccccc21
Aliases
BDBM42223 (preferred) 2-[(3-Hydroxyphenyl)amino]-3-(1-piperidinyl)naphthoquinone (source_name) BDBM42223 (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:BDBM42223 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM42223 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2850825 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(Nc2cccc(O)c2)=C(N2CCCCC2)C(=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002118/BDB002118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002118/BDB002118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002118/BDB002118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002118/BDB002118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002118/BDB002118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42223 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42223 IC50 4030 nM Low DOI: 10.7270/Q2JS9NZB 1