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BDBM50151035

E3L046849
Internal ID: BDB046849
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046849/BDB046849.sdf
Basic Properties
Compound ID
E3L046849
Internal ID
BDB046849
Molecular formula
C23H22N4O
Molecular weight
370.456000
Exact mass
370.179361
XLogP
3.5167
TPSA
72.7800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
MZHYWIJAWKIEEW-UHFFFAOYSA-N
SMILES
N#Cc1ccc(C2=CCN(CCCc3nc4ccccc4c(=O)[nH]3)CC2)cc1
Aliases
BDBM50151035 (preferred) 4-{1-[3-(4-Oxo-3,4-dihydro-quinazolin-2-yl)-propyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-benzonitrile (source_name) BDBM50151035 (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:BDBM50151035 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151035 Open - 10.1021/jm0499256 PMID: 15293985
PubChem CID135476518 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(C2=CCN(CCCc3nc4ccccc4c(=O)[nH]3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046849/BDB046849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046849/BDB046849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046849/BDB046849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046849/BDB046849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046849/BDB046849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50151035 IC50 6 nM Very high DOI: 10.1021/jm0499256
PMID: 15293985 		1