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6-Bromo-3-(o-anisidino)isocarbostyril

E3L003386
Internal ID: BDB003386
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003386/BDB003386.sdf
Basic Properties
Compound ID
E3L003386
Internal ID
BDB003386
Molecular formula
C16H13BrN2O2
Molecular weight
345.196000
Exact mass
344.016040
XLogP
4.0428
TPSA
54.1200
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 1510.00000000 nM
2 activity record(s) imported
InChIKey
BRQGBZKOHQRHQP-UHFFFAOYSA-N
SMILES
COc1ccccc1Nc1cc2cc(Br)ccc2c(=O)[nH]1
Aliases
BDBM71268 (preferred) 6-Bromo-3-(o-anisidino)isocarbostyril (source_name) BDBM71268 (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:BDBM71268 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71268 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID16727377 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1Nc1cc2cc(Br)ccc2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003386/BDB003386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003386/BDB003386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003386/BDB003386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003386/BDB003386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003386/BDB003386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71268 IC50 1510 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71268 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1