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BDBM50251581

E3L049915
Internal ID: BDB049915
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049915/BDB049915.sdf
Basic Properties
Compound ID
E3L049915
Internal ID
BDB049915
Molecular formula
C12H17N5O3S
Molecular weight
311.367000
Exact mass
311.105210
XLogP
0.1188
TPSA
121.1800
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
21 / 2
Activity summary
Ki unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
RYLVEYRGUVPSIK-UHFFFAOYSA-N
SMILES
CC(NS(=O)(=O)N(C)C)c1nc2c(C(N)=O)cccc2[nH]1
Aliases
BDBM50251581 (preferred) 2-(1-{[(dimethylamino)sulfonyl]amino}ethyl)-1H-benzimidazole-4-carboxamide (source_name) BDBM50251581 (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:BDBM50251581 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50251581 Open - 10.1016/j.bmcl.2008.06.023 PMID: 18586490
PubChem CID11960287 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(NS(=O)(=O)N(C)C)c1nc2c(C(N)=O)cccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049915/BDB049915.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049915/BDB049915.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049915/BDB049915.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049915/BDB049915.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049915/BDB049915.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50251581 Ki 140 nM Moderate DOI: 10.1016/j.bmcl.2008.06.023
PMID: 18586490 		1