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BDBM83317

E3L003610
Internal ID: BDB003610
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003610/BDB003610.sdf
Basic Properties
Compound ID
E3L003610
Internal ID
BDB003610
Molecular formula
C23H21N5O2
Molecular weight
399.454000
Exact mass
399.169525
XLogP
4.3262
TPSA
75.4000
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 34000.00000000 nM
2 activity record(s) imported
InChIKey
BDDPXUZRHMQXHU-UHFFFAOYSA-N
SMILES
Cc1cc(N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)c2ccccc2n1
Aliases
BDBM83317 (preferred) 2-Methyl-4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]quinoline (source_name) BDBM83317 (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:BDBM83317 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83317 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2885420 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)c2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003610/BDB003610.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003610/BDB003610.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003610/BDB003610.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003610/BDB003610.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003610/BDB003610.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83317 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83317 IC50 34000 nM Low DOI: 10.7270/Q2JS9NZB 1