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BDBM50505332

E3L058156
Internal ID: BDB058156
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058156/BDB058156.sdf
Basic Properties
Compound ID
E3L058156
Internal ID
BDB058156
Molecular formula
C20H20FN3O
Molecular weight
337.398000
Exact mass
337.159040
XLogP
3.5046
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 390.00000000 nM
1 activity record(s) imported
InChIKey
NRGTYYQXOBIJNO-UHFFFAOYSA-N
SMILES
Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C4CCNCC4)cc3)nc12
Aliases
BDBM50505332 (preferred) 6-fluoro-8-methyl-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one (source_name) BDBM50505332 (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:BDBM50505332 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505332 Open - 10.1021/acs.jmedchem.9b00656 PMID: 31381853
PubChem CID136237009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C4CCNCC4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058156/BDB058156.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058156/BDB058156.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058156/BDB058156.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058156/BDB058156.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058156/BDB058156.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50505332 IC50 390 nM Moderate DOI: 10.1021/acs.jmedchem.9b00656
PMID: 31381853 		1