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N-(2-hydroxy-1,3-dioxoinden-2-yl)-3,4-dimethylbenzamide

E3L003231
Internal ID: BDB003231
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003231/BDB003231.sdf
Basic Properties
Compound ID
E3L003231
Internal ID
BDB003231
Molecular formula
C18H15NO4
Molecular weight
309.321000
Exact mass
309.100108
XLogP
1.8010
TPSA
83.4700
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 5130.00000000 nM
2 activity record(s) imported
InChIKey
TVSOMCJVQKDEQZ-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)NC2(O)C(=O)c3ccccc3C2=O)cc1C
Aliases
BDBM61226 (preferred) N-(2-hydroxy-1,3-dioxoinden-2-yl)-3,4-dimethylbenzamide (source_name) BDBM61226 (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:BDBM61226 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM61226 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2810379 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)NC2(O)C(=O)c3ccccc3C2=O)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003231/BDB003231.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003231/BDB003231.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003231/BDB003231.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003231/BDB003231.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003231/BDB003231.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61226 IC50 5130 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61226 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1