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BDBM318039

E3L014079
Internal ID: BDB014079
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014079/BDB014079.sdf
Basic Properties
Compound ID
E3L014079
Internal ID
BDB014079
Molecular formula
C19H23N7O
Molecular weight
365.441000
Exact mass
365.196408
XLogP
0.7412
TPSA
92.1500
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 2840.00000000 nM
1 activity record(s) imported
InChIKey
FXPQKIUFVMHDMQ-UHFFFAOYSA-N
SMILES
CN1CCCc2c1nc(N1CCN(Cc3ncccc3C#N)CC1)[nH]c2=O
Aliases
BDBM318039 (preferred) 2-[[4-(8-Methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)piperazin-1-yl]methyl]pyridine-3-carbonitrile (source_name) BDBM318039 (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:BDBM318039 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318039 Open - 10.7270/Q26112CZ
PubChem CID136954003 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCc2c1nc(N1CCN(Cc3ncccc3C#N)CC1)[nH]c2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014079/BDB014079.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014079/BDB014079.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014079/BDB014079.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014079/BDB014079.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014079/BDB014079.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM318039 IC50 2840 nM Low DOI: 10.7270/Q26112CZ 1