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BDBM50145222

E3L046655
Internal ID: BDB046655
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046655/BDB046655.sdf
Basic Properties
Compound ID
E3L046655
Internal ID
BDB046655
Molecular formula
C20H23N5O
Molecular weight
349.438000
Exact mass
349.190260
XLogP
2.0762
TPSA
78.2500
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 9.80000000 nM
1 activity record(s) imported
InChIKey
JBHCTBKEANVJGQ-UHFFFAOYSA-N
SMILES
CN1CCN(Cc2cccc(-c3nc4c(C(N)=O)cccc4[nH]3)c2)CC1
Aliases
BDBM50145222 (preferred) 2-[3-(4-Methyl-piperazin-1-ylmethyl)-phenyl]-1H-benzoimidazole-4-carboxylic acid amide (source_name) BDBM50145222 (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:BDBM50145222 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145222 Open - 10.1016/j.bmcl.2004.03.017 PMID: 15109627
PubChem CID44460362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(Cc2cccc(-c3nc4c(C(N)=O)cccc4[nH]3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046655/BDB046655.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046655/BDB046655.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046655/BDB046655.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046655/BDB046655.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046655/BDB046655.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145222 Ki 9.8 nM Very high DOI: 10.1016/j.bmcl.2004.03.017
PMID: 15109627 		1