< Back to small molecule database

BDBM50522335

E3L059089
Internal ID: BDB059089
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059089/BDB059089.sdf
Basic Properties
Compound ID
E3L059089
Internal ID
BDB059089
Molecular formula
C19H24N4O2
Molecular weight
340.427000
Exact mass
340.189926
XLogP
1.9839
TPSA
61.4600
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
NQWCDPUWUGDETK-UHFFFAOYSA-N
SMILES
COc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)cc1
Aliases
BDBM50522335 (preferred) 2-[4-(4-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one (source_name) BDBM50522335 (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:BDBM50522335 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50522335 Open - 10.1021/acs.jmedchem.8b01888 PMID: 30883102
PubChem CID135417609 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059089/BDB059089.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059089/BDB059089.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059089/BDB059089.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059089/BDB059089.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059089/BDB059089.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50522335 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b01888
PMID: 30883102 		1