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BDBM503596

E3L020950
Internal ID: BDB020950
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB020950/BDB020950.sdf
Basic Properties
Compound ID
E3L020950
Internal ID
BDB020950
Molecular formula
C21H23N5O2
Molecular weight
377.448000
Exact mass
377.185175
XLogP
1.9079
TPSA
82.1900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
UNIYLWMXYWIXBT-UHFFFAOYSA-N
SMILES
Cc1cccnc1N1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1
Aliases
BDBM503596 (preferred) 2-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one (source_name) BDBM503596 (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:BDBM503596 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM503596 Open - 10.7270/Q2WS8XB9
PubChem CID137289685 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccnc1N1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020950/BDB020950.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020950/BDB020950.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020950/BDB020950.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020950/BDB020950.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020950/BDB020950.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM503596 IC50 120 nM Moderate DOI: 10.7270/Q2WS8XB9 1