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BDBM50445826

E3L056485
Internal ID: BDB056485
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056485/BDB056485.sdf
Basic Properties
Compound ID
E3L056485
Internal ID
BDB056485
Molecular formula
C20H20N4O3S
Molecular weight
396.472000
Exact mass
396.125611
XLogP
1.9018
TPSA
86.3700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 9.80000000 nM
2 activity record(s) imported
InChIKey
YMIQFFBYZDVYBQ-UHFFFAOYSA-N
SMILES
O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)c2cccs2)CC1
Aliases
BDBM50445826 (preferred) 2-[3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]-3H-quinazolin-4-one (source_name) BDBM50445826 (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:BDBM50445826 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445826 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID135711277 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)c2cccs2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056485/BDB056485.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056485/BDB056485.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056485/BDB056485.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056485/BDB056485.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056485/BDB056485.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445826 IC50 9.8 nM Very high DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445826 EC50 256 nM Moderate DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1