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3-(2,5-Dimethoxyanilino)isocarbostyril

E3L003387
Internal ID: BDB003387
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003387/BDB003387.sdf
Basic Properties
Compound ID
E3L003387
Internal ID
BDB003387
Molecular formula
C17H16N2O3
Molecular weight
296.326000
Exact mass
296.116092
XLogP
3.2889
TPSA
63.3500
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 2500.00000000 nM
2 activity record(s) imported
InChIKey
BGVBMPDMXJVVSC-UHFFFAOYSA-N
SMILES
COc1ccc(OC)c(Nc2cc3ccccc3c(=O)[nH]2)c1
Aliases
BDBM71269 (preferred) 3-(2,5-Dimethoxyanilino)isocarbostyril (source_name) BDBM71269 (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:BDBM71269 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71269 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID16727388 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC)c(Nc2cc3ccccc3c(=O)[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003387/BDB003387.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003387/BDB003387.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003387/BDB003387.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003387/BDB003387.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003387/BDB003387.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71269 IC50 2500 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71269 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1