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2-(4-tert-Butylphenyl)-2,3-dihydroquinazoline-4(1H)-one

E3L045832
Internal ID: BDB045832
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045832/BDB045832.sdf
Basic Properties
Compound ID
E3L045832
Internal ID
BDB045832
Molecular formula
C18H20N2O
Molecular weight
280.371000
Exact mass
280.157563
XLogP
3.8382
TPSA
41.1300
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ZKKFHBDYTOSSFW-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
Aliases
BDBM50104288 (preferred) 2-(4-tert-Butylphenyl)-2,3-dihydroquinazoline-4(1H)-one (source_name) BDBM50104288 (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:BDBM50104288 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50104288 Open - 10.1016/j.bmc.2015.06.063 PMID: 26183543
PubChem CID4826644 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045832/BDB045832.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045832/BDB045832.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045832/BDB045832.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045832/BDB045832.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045832/BDB045832.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50104288 IC50 >100000 nM Low DOI: 10.1016/j.bmc.2015.06.063
PMID: 26183543 		1