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5-Bromo-1-methyl-8-quinolin-1-iumolate;hydrate

E3L003670
Internal ID: BDB003670
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003670/BDB003670.sdf
Basic Properties
Compound ID
E3L003670
Internal ID
BDB003670
Molecular formula
C10H8BrNO
Molecular weight
238.084000
Exact mass
236.978926
XLogP
1.5004
TPSA
26.9400
HBA / HBD
1 / 0
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
IC50 unknown 92000.00000000 nM
2 activity record(s) imported
InChIKey
GAACBYFZEAMRHM-UHFFFAOYSA-N
SMILES
C[n+]1cccc2c(Br)ccc([O-])c21
Aliases
BDBM83932 (preferred) 5-Bromo-1-methyl-8-quinolin-1-iumolate;hydrate (source_name) BDBM83932 (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:BDBM83932 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83932 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID915564 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[n+]1cccc2c(Br)ccc([O-])c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003670/BDB003670.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003670/BDB003670.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003670/BDB003670.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003670/BDB003670.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003670/BDB003670.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83932 IC50 92000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83932 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1