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BDBM503594

E3L020948
Internal ID: BDB020948
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB020948/BDB020948.sdf
Basic Properties
Compound ID
E3L020948
Internal ID
BDB020948
Molecular formula
C20H21N5O2
Molecular weight
363.421000
Exact mass
363.169525
XLogP
1.5995
TPSA
82.1900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 54.00000000 nM
1 activity record(s) imported
InChIKey
XMVQIAZEHOILGX-UHFFFAOYSA-N
SMILES
O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(c2ccccn2)CC1
Aliases
BDBM503594 (preferred) 2-{3-Oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-3,4-dihydroquinazolin-4-one (source_name) BDBM503594 (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:BDBM503594 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM503594 Open - 10.7270/Q2WS8XB9
PubChem CID135767689 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(c2ccccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020948/BDB020948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020948/BDB020948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020948/BDB020948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020948/BDB020948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020948/BDB020948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM503594 IC50 54 nM High DOI: 10.7270/Q2WS8XB9 1