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BDBM50151013

E3L046834
Internal ID: BDB046834
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046834/BDB046834.sdf
Basic Properties
Compound ID
E3L046834
Internal ID
BDB046834
Molecular formula
C27H27N4O+
Molecular weight
423.540000
Exact mass
423.217938
XLogP
3.9217
TPSA
52.8700
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
QBNUELPTRBGXCU-UHFFFAOYSA-O
SMILES
O=c1[nH]c(CCCN2CC=C(c3ccc(-[n+]4ccccc4)cc3)CC2)nc2ccccc12
Aliases
BDBM50151013 (preferred) 2-[3-[4-(4-pyridin-1-ium-1-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-3H-quinazolin-4-one (source_name) BDBM50151013 (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:BDBM50151013 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151013 Open - 10.1021/jm0499256 PMID: 15293985
PubChem CID136053699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(CCCN2CC=C(c3ccc(-[n+]4ccccc4)cc3)CC2)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046834/BDB046834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046834/BDB046834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046834/BDB046834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046834/BDB046834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046834/BDB046834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50151013 IC50 12 nM High DOI: 10.1021/jm0499256
PMID: 15293985 		1