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BDBM34662

E3L001864
Internal ID: BDB001864
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001864/BDB001864.sdf
Basic Properties
Compound ID
E3L001864
Internal ID
BDB001864
Molecular formula
C19H17NO4
Molecular weight
323.348000
Exact mass
323.115758
XLogP
3.5488
TPSA
56.7900
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 17400.00000000 nM
2 activity record(s) imported
InChIKey
WZOZHZHKQDLOSL-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)CCC(=CNc1ccc3c(c1)OCO3)C2=O
Aliases
BDBM34662 (preferred) 2-[(1,3-Benzodioxol-5-ylamino)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (source_name) BDBM34662 (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:BDBM34662 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34662 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID765336 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)CCC(=CNc1ccc3c(c1)OCO3)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001864/BDB001864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001864/BDB001864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001864/BDB001864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001864/BDB001864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001864/BDB001864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34662 IC50 17400 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34662 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1