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BDBM83995

E3L003732
Internal ID: BDB003732
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003732/BDB003732.sdf
Basic Properties
Compound ID
E3L003732
Internal ID
BDB003732
Molecular formula
C16H15N3O
Molecular weight
265.316000
Exact mass
265.121512
XLogP
2.9900
TPSA
58.0400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 18400.00000000 nM
2 activity record(s) imported
InChIKey
NQLZJPWTHDMVNY-UHFFFAOYSA-N
SMILES
Oc1cc(NCCc2cccnc2)cc2cccnc12
Aliases
BDBM83995 (preferred) 6-(2-Pyridin-3-ylethylamino)quinolin-8-ol;2,2,2-trifluoroacetic acid (source_name) BDBM83995 (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:BDBM83995 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83995 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID44143227 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1cc(NCCc2cccnc2)cc2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003732/BDB003732.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003732/BDB003732.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003732/BDB003732.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003732/BDB003732.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003732/BDB003732.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83995 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83995 IC50 18400 nM Low DOI: 10.7270/Q2JS9NZB 1