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BDBM50505335

E3L058159
Internal ID: BDB058159
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058159/BDB058159.sdf
Basic Properties
Compound ID
E3L058159
Internal ID
BDB058159
Molecular formula
C20H21FN4O
Molecular weight
352.413000
Exact mass
352.169940
XLogP
2.7894
TPSA
52.2300
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
PPGDXAFAEKIBAL-UHFFFAOYSA-N
SMILES
Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(N4CCN(C)CC4)cc3)nc12
Aliases
BDBM50505335 (preferred) 6-fluoro-8-methyl-2-[4-(4-methyl-piperazin-1-yl)-phenyl]-3H-quinazolin-4-one (source_name) BDBM50505335 (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:BDBM50505335 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505335 Open - 10.1021/acs.jmedchem.9b00656 PMID: 31381853
PubChem CID136237004 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(N4CCN(C)CC4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058159/BDB058159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058159/BDB058159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058159/BDB058159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058159/BDB058159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058159/BDB058159.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50505335 IC50 120 nM Moderate DOI: 10.1021/acs.jmedchem.9b00656
PMID: 31381853 		1