< Back to small molecule database

BDBM70620

E3L003359
Internal ID: BDB003359
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003359/BDB003359.sdf
Basic Properties
Compound ID
E3L003359
Internal ID
BDB003359
Molecular formula
C14H15NO4
Molecular weight
261.277000
Exact mass
261.100108
XLogP
1.6848
TPSA
55.8400
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 11700.00000000 nM
2 activity record(s) imported
InChIKey
PBKDBLSEJSDHGZ-XYOKQWHBSA-N
SMILES
CCO/C=C1/C(=O)N(C)C(=O)c2cc(OC)ccc21
Aliases
BDBM70620 (preferred) (4E)-4-(ethoxymethylidene)-7-methoxy-2-methylisoquinoline-1,3-dione (source_name) BDBM70620 (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:BDBM70620 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70620 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID8143087 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO/C=C1/C(=O)N(C)C(=O)c2cc(OC)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003359/BDB003359.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003359/BDB003359.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003359/BDB003359.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003359/BDB003359.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003359/BDB003359.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70620 IC50 11700 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70620 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1