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BDBM61232

E3L003233
Internal ID: BDB003233
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003233/BDB003233.sdf
Basic Properties
Compound ID
E3L003233
Internal ID
BDB003233
Molecular formula
C20H18BrNO5
Molecular weight
432.270000
Exact mass
431.036835
XLogP
4.2627
TPSA
66.8800
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 7370.00000000 nM
2 activity record(s) imported
InChIKey
KNIHFXMFUCCLGH-UHFFFAOYSA-N
SMILES
COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC
Aliases
BDBM61232 (preferred) (2-Bromo-4,5-dimethoxyphenyl)(6,7-dimethoxy-1-isoquinolinyl)methanone (source_name) BDBM61232 (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:BDBM61232 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM61232 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2974206 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003233/BDB003233.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003233/BDB003233.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003233/BDB003233.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003233/BDB003233.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003233/BDB003233.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61232 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61232 IC50 7370 nM Low DOI: 10.7270/Q2JS9NZB 1