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BDBM50093381

E3L045590
Internal ID: BDB045590
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045590/BDB045590.sdf
Basic Properties
Compound ID
E3L045590
Internal ID
BDB045590
Molecular formula
C24H33N3O2Si
Molecular weight
423.633000
Exact mass
423.234204
XLogP
6.0209
TPSA
81.0000
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
Ki unknown 85.00000000 nM
1 activity record(s) imported
InChIKey
FDPOAYXCTKRPRX-UHFFFAOYSA-N
SMILES
CC(C)[Si](OCc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1)(C(C)C)C(C)C
Aliases
BDBM50093381 (preferred) 2-(4-Triisopropylsilanyloxymethyl-phenyl)-1H-benzoimidazole-4-carboxylic acid amide (source_name) BDBM50093381 (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:BDBM50093381 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50093381 Open - 10.1021/jm000950v PMID: 11063605
PubChem CID10598394 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[Si](OCc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1)(C(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045590/BDB045590.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045590/BDB045590.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045590/BDB045590.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045590/BDB045590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045590/BDB045590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50093381 Ki 85 nM High DOI: 10.1021/jm000950v
PMID: 11063605 		1