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BDBM503611

E3L020965
Internal ID: BDB020965
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB020965/BDB020965.sdf
Basic Properties
Compound ID
E3L020965
Internal ID
BDB020965
Molecular formula
C22H20FN3O2
Molecular weight
377.419000
Exact mass
377.153955
XLogP
3.3107
TPSA
66.0600
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 83.00000000 nM
1 activity record(s) imported
InChIKey
OVXXLTCZEHZISR-UHFFFAOYSA-N
SMILES
O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CC=C(c2ccc(F)cc2)CC1
Aliases
BDBM503611 (preferred) 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one (source_name) BDBM503611 (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:BDBM503611 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM503611 Open - 10.7270/Q2WS8XB9
PubChem CID137289756 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CC=C(c2ccc(F)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020965/BDB020965.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020965/BDB020965.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020965/BDB020965.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020965/BDB020965.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020965/BDB020965.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM503611 IC50 83 nM High DOI: 10.7270/Q2WS8XB9 1