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BDBM503585

E3L020939
Internal ID: BDB020939
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB020939/BDB020939.sdf
Basic Properties
Compound ID
E3L020939
Internal ID
BDB020939
Molecular formula
C22H22N6O2
Molecular weight
402.458000
Exact mass
402.180424
XLogP
1.8597
TPSA
105.9800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
HFSONELBVRADEG-HNNXBMFYSA-N
SMILES
C[C@H]1CN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CCN1c1ccc(C#N)cn1
Aliases
BDBM503585 (preferred) 6-[(2S)-2-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (source_name) BDBM503585 (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:BDBM503585 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM503585 Open - 10.7270/Q2WS8XB9
PubChem CID137289702 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CCN1c1ccc(C#N)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020939/BDB020939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020939/BDB020939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020939/BDB020939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020939/BDB020939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020939/BDB020939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM503585 IC50 70 nM High DOI: 10.7270/Q2WS8XB9 1