< Back to small molecule database

BDBM83929

E3L003667
Internal ID: BDB003667
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003667/BDB003667.sdf
Basic Properties
Compound ID
E3L003667
Internal ID
BDB003667
Molecular formula
C18H18N2O3
Molecular weight
310.353000
Exact mass
310.131742
XLogP
3.1574
TPSA
63.3500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 51400.00000000 nM
2 activity record(s) imported
InChIKey
AOPRRISLVAEQGE-UHFFFAOYSA-N
SMILES
COc1ccc2[nH]c(=O)c(CNc3ccccc3OC)cc2c1
Aliases
BDBM83929 (preferred) 6-methoxy-3-[(2-methoxyanilino)methyl]-1H-quinolin-2-one (source_name) BDBM83929 (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:BDBM83929 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83929 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID939236 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2[nH]c(=O)c(CNc3ccccc3OC)cc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003667/BDB003667.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003667/BDB003667.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003667/BDB003667.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003667/BDB003667.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003667/BDB003667.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83929 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83929 IC50 51400 nM Low DOI: 10.7270/Q2JS9NZB 1