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BDBM83994

E3L003731
Internal ID: BDB003731
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003731/BDB003731.sdf
Basic Properties
Compound ID
E3L003731
Internal ID
BDB003731
Molecular formula
C14H19N3O
Molecular weight
245.326000
Exact mass
245.152812
XLogP
2.3040
TPSA
48.3900
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 15800.00000000 nM
2 activity record(s) imported
InChIKey
SDCQTXGQDSRPAX-UHFFFAOYSA-N
SMILES
CN(C)CCCNc1cc(O)c2ncccc2c1
Aliases
BDBM83994 (preferred) 6-[3-(Dimethylamino)propylamino]-8-quinolinol;2,2,2-trifluoroacetic acid (source_name) BDBM83994 (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:BDBM83994 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83994 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID44143225 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCNc1cc(O)c2ncccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003731/BDB003731.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003731/BDB003731.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003731/BDB003731.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003731/BDB003731.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003731/BDB003731.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83994 IC50 15800 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83994 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1