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BDBM50145216

E3L046649
Internal ID: BDB046649
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046649/BDB046649.sdf
Basic Properties
Compound ID
E3L046649
Internal ID
BDB046649
Molecular formula
C19H22N4O3
Molecular weight
354.410000
Exact mass
354.169191
XLogP
1.1154
TPSA
115.4700
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
26 / 3
Activity summary
Ki unknown 4.50000000 nM
1 activity record(s) imported
InChIKey
LVAGFXSTLGMVQX-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc(CN(CCO)CCO)cc3)nc12
Aliases
BDBM50145216 (preferred) 2-(4-{[Bis-(2-hydroxy-ethyl)-amino]-methyl}-phenyl)-1H-benzoimidazole-4-carboxylic acid amide (source_name) BDBM50145216 (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:BDBM50145216 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145216 Open - 10.1016/j.bmcl.2004.03.017 PMID: 15109627
PubChem CID44317843 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(-c3ccc(CN(CCO)CCO)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046649/BDB046649.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046649/BDB046649.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046649/BDB046649.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046649/BDB046649.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046649/BDB046649.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145216 Ki 4.5 nM Very high DOI: 10.1016/j.bmcl.2004.03.017
PMID: 15109627 		1