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BDBM50505348

E3L058171
Internal ID: BDB058171
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058171/BDB058171.sdf
Basic Properties
Compound ID
E3L058171
Internal ID
BDB058171
Molecular formula
C17H14F2N2O2
Molecular weight
316.307000
Exact mass
316.102334
XLogP
3.0957
TPSA
65.9800
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 512.00000000 nM
1 activity record(s) imported
InChIKey
IZGNMSCICRBUAB-UHFFFAOYSA-N
SMILES
CC(C)(O)c1ccc(-c2nc3ccc(F)c(F)c3c(=O)[nH]2)cc1
Aliases
BDBM50505348 (preferred) 5,6-difluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-quinazolin-4-one (source_name) BDBM50505348 (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:BDBM50505348 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505348 Open - 10.1021/acs.jmedchem.9b00656 PMID: 31381853
PubChem CID136236982 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1ccc(-c2nc3ccc(F)c(F)c3c(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058171/BDB058171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058171/BDB058171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058171/BDB058171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058171/BDB058171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058171/BDB058171.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50505348 IC50 512 nM Moderate DOI: 10.1021/acs.jmedchem.9b00656
PMID: 31381853 		1