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BDBM27131

E3L000965
Internal ID: BDB000965
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB000965/BDB000965.sdf
Basic Properties
Compound ID
E3L000965
Internal ID
BDB000965
Molecular formula
C14H19N5O
Molecular weight
273.340000
Exact mass
273.158960
XLogP
0.5801
TPSA
78.2500
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
JTXIYMSDKKWBBD-UHFFFAOYSA-N
SMILES
CN1CCN(C)C(c2nc3cccc(C(N)=O)c3[nH]2)C1
Aliases
BDBM27131 (preferred) 2-(1,4-dimethylpiperazin-2-yl)-1H-1,3-benzodiazole-4-carboxamide (source_name) BDBM27131 (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:BDBM27131 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27131 Open - 10.1016/j.bmc.2008.05.044 PMID: 18541433
PubChem CID18428266 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C)C(c2nc3cccc(C(N)=O)c3[nH]2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000965/BDB000965.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000965/BDB000965.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000965/BDB000965.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000965/BDB000965.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000965/BDB000965.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27131 Ki 35 nM High DOI: 10.1016/j.bmc.2008.05.044
PMID: 18541433 		1