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BDBM50505334

E3L058158
Internal ID: BDB058158
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058158/BDB058158.sdf
Basic Properties
Compound ID
E3L058158
Internal ID
BDB058158
Molecular formula
C20H21FN2O3
Molecular weight
356.397000
Exact mass
356.153621
XLogP
3.2816
TPSA
75.2100
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 790.00000000 nM
1 activity record(s) imported
InChIKey
IFGZJOCKQVPMQP-UHFFFAOYSA-N
SMILES
Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C(C)(C)OCCO)cc3)nc12
Aliases
BDBM50505334 (preferred) 6-fluoro-2-[4-[2-(2-hydroxyethoxy)propan-2-yl]phenyl]-8-methyl-3H-quinazolin-4-one (source_name) BDBM50505334 (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:BDBM50505334 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505334 Open - 10.1021/acs.jmedchem.9b00656 PMID: 31381853
PubChem CID136236994 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(C(C)(C)OCCO)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058158/BDB058158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058158/BDB058158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058158/BDB058158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058158/BDB058158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058158/BDB058158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50505334 IC50 790 nM Moderate DOI: 10.1021/acs.jmedchem.9b00656
PMID: 31381853 		1