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3-(4-Methoxyphenyl)quinoline-8-carboxamide

E3L050010
Internal ID: BDB050010
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050010/BDB050010.sdf
Basic Properties
Compound ID
E3L050010
Internal ID
BDB050010
Molecular formula
C17H14N2O2
Molecular weight
278.311000
Exact mass
278.105528
XLogP
3.0093
TPSA
65.2100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 62000.00000000 nM
1 activity record(s) imported
InChIKey
UGSBKCQMUULOFC-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cnc3c(C(N)=O)cccc3c2)cc1
Aliases
BDBM50255326 (preferred) 3-(4-Methoxyphenyl)quinoline-8-carboxamide (source_name) BDBM50255326 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50255326 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255326 Open - 10.1021/jm8013629 PMID: 19117416
PubChem CID25208906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cnc3c(C(N)=O)cccc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050010/BDB050010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050010/BDB050010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050010/BDB050010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050010/BDB050010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050010/BDB050010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50255326 IC50 62000 nM Low DOI: 10.1021/jm8013629
PMID: 19117416 		1