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BDBM50300011

E3L051454
Internal ID: BDB051454
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051454/BDB051454.sdf
Basic Properties
Compound ID
E3L051454
Internal ID
BDB051454
Molecular formula
C16H11N5O2S
Molecular weight
337.364000
Exact mass
337.063346
XLogP
3.0414
TPSA
113.5900
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 3.80000000 nM
1 activity record(s) imported
InChIKey
RCROQKUWCBPYHE-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc(-c4nc(=S)o[nH]4)cc3)nc12
Aliases
BDBM50300011 (preferred) 2-[4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50300011 (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:BDBM50300011 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50300011 Open - 10.1021/jm900697r PMID: 19888760
PubChem CID44542363 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(-c3ccc(-c4nc(=S)o[nH]4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051454/BDB051454.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051454/BDB051454.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051454/BDB051454.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051454/BDB051454.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051454/BDB051454.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50300011 Ki 3.8 nM Very high DOI: 10.1021/jm900697r
PMID: 19888760 		1