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BDBM50145223

E3L046656
Internal ID: BDB046656
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046656/BDB046656.sdf
Basic Properties
Compound ID
E3L046656
Internal ID
BDB046656
Molecular formula
C17H18N4O
Molecular weight
294.358000
Exact mass
294.148061
XLogP
2.3904
TPSA
75.0100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 5.60000000 nM
1 activity record(s) imported
InChIKey
DZLKZOJIVMXGBJ-UHFFFAOYSA-N
SMILES
CN(C)Cc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)c1
Aliases
BDBM50145223 (preferred) 2-(3-Dimethylaminomethyl-phenyl)-1H-benzoimidazole-4-carboxylic acid amide (source_name) BDBM50145223 (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:BDBM50145223 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145223 Open - 10.1016/j.bmcl.2004.03.017 PMID: 15109627
PubChem CID18676162 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046656/BDB046656.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046656/BDB046656.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046656/BDB046656.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046656/BDB046656.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046656/BDB046656.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145223 Ki 5.6 nM Very high DOI: 10.1016/j.bmcl.2004.03.017
PMID: 15109627 		1