< Back to small molecule database

5-Bromo-quinolin-8-ylamine

E3L003473
Internal ID: BDB003473
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003473/BDB003473.sdf
Basic Properties
Compound ID
E3L003473
Internal ID
BDB003473
Molecular formula
C9H7BrN2
Molecular weight
223.073000
Exact mass
221.979260
XLogP
2.5795
TPSA
38.9100
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
IC50 unknown 39100.00000000 nM
2 activity record(s) imported
InChIKey
GEABITRRZOHARP-UHFFFAOYSA-N
SMILES
Nc1ccc(Br)c2cccnc12
Aliases
BDBM76536 (preferred) 5-Bromo-quinolin-8-ylamine (source_name) BDBM76536 (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:BDBM76536 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM76536 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID613829 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(Br)c2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003473/BDB003473.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003473/BDB003473.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003473/BDB003473.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003473/BDB003473.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003473/BDB003473.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM76536 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM76536 IC50 39100 nM Low DOI: 10.7270/Q2JS9NZB 1