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

E3L050011
Internal ID: BDB050011
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050011/BDB050011.sdf
Basic Properties
Compound ID
E3L050011
Internal ID
BDB050011
Molecular formula
C17H14N2O
Molecular weight
262.312000
Exact mass
262.110613
XLogP
3.3091
TPSA
55.9800
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 43000.00000000 nM
1 activity record(s) imported
InChIKey
LYXWNUZBSDEHEC-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2cnc3c(C(N)=O)cccc3c2)cc1
Aliases
BDBM50255327 (preferred) 3-(4-Methylphenyl)quinoline-8-carboxamide (source_name) BDBM50255327 (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:BDBM50255327 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255327 Open - 10.1021/jm8013629 PMID: 19117416
PubChem CID25208907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2cnc3c(C(N)=O)cccc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050011/BDB050011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050011/BDB050011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050011/BDB050011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050011/BDB050011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050011/BDB050011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50255327 IC50 43000 nM Low DOI: 10.1021/jm8013629
PMID: 19117416 		1