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BDBM595790

E3L029699
Internal ID: BDB029699
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029699/BDB029699.sdf
Basic Properties
Compound ID
E3L029699
Internal ID
BDB029699
Molecular formula
C20H21N7O
Molecular weight
375.436000
Exact mass
375.180758
XLogP
1.4694
TPSA
101.8000
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 5.40000000 nM
1 activity record(s) imported
InChIKey
MRCYWLXXURPJQH-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(CN3CCN(c4ccnnc4C#N)CC3)cc2[nH]c1=O
Aliases
BDBM595790 (preferred) 4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridazine-3-carbonitrile (source_name) BDBM595790 (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:BDBM595790 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595790 Open - 10.7270/Q2W95F3D
PubChem CID166088899 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CCN(c4ccnnc4C#N)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029699/BDB029699.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029699/BDB029699.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029699/BDB029699.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029699/BDB029699.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029699/BDB029699.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595790 IC50 5.4 nM Very high DOI: 10.7270/Q2W95F3D 1