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BDBM57589

E3L003021
Internal ID: BDB003021
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003021/BDB003021.sdf
Basic Properties
Compound ID
E3L003021
Internal ID
BDB003021
Molecular formula
C22H17NO5
Molecular weight
375.380000
Exact mass
375.110673
XLogP
3.3020
TPSA
85.6100
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 23100.00000000 nM
2 activity record(s) imported
InChIKey
XQTWWQCHTYENDU-UHFFFAOYSA-N
SMILES
COc1ccc(CNC(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)cc1
Aliases
BDBM57589 (preferred) N-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxo-3-benzo[f]benzofurancarboxamide (source_name) BDBM57589 (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:BDBM57589 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM57589 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2142305 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CNC(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003021/BDB003021.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003021/BDB003021.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003021/BDB003021.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003021/BDB003021.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003021/BDB003021.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM57589 IC50 23100 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM57589 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1