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BDBM83911

E3L003649
Internal ID: BDB003649
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003649/BDB003649.sdf
Basic Properties
Compound ID
E3L003649
Internal ID
BDB003649
Molecular formula
C23H17NO5
Molecular weight
387.391000
Exact mass
387.110673
XLogP
3.7315
TPSA
81.7000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
AQPGTJYEZZHVFC-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1OC
Aliases
BDBM83911 (preferred) N-(9,10-dioxo-9,10-dihydroanthracen-2-yl)-3,4-dimethoxybenzamide (source_name) BDBM83911 (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:BDBM83911 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83911 Open - 10.7270/Q2JS9NZB; 10.7270/Q2SB447H
PubChem CID5185720 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003649/BDB003649.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003649/BDB003649.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003649/BDB003649.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003649/BDB003649.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003649/BDB003649.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83911 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83911 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1