< Back to small molecule database

BDBM83903

E3L003641
Internal ID: BDB003641
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003641/BDB003641.sdf
Basic Properties
Compound ID
E3L003641
Internal ID
BDB003641
Molecular formula
C17H14BrClN2O2
Molecular weight
393.668000
Exact mass
391.992717
XLogP
4.9171
TPSA
57.6100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 59200.00000000 nM
2 activity record(s) imported
InChIKey
DVZRIYIFNNSTDL-UHFFFAOYSA-N
SMILES
COc1ccc(CN=Cc2[nH]c3ccc(Br)c(Cl)c3c2O)cc1
Aliases
BDBM83903 (preferred) (2Z)-5-bromo-4-chloro-2-[[(4-methoxyphenyl)methylamino]methylidene]-1H-indol-3-one (source_name) BDBM83903 (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:BDBM83903 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83903 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID135510955 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN=Cc2[nH]c3ccc(Br)c(Cl)c3c2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003641/BDB003641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003641/BDB003641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003641/BDB003641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003641/BDB003641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003641/BDB003641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83903 IC50 59200 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83903 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1