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BDBM50306278

E3L051672
Internal ID: BDB051672
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051672/BDB051672.sdf
Basic Properties
Compound ID
E3L051672
Internal ID
BDB051672
Molecular formula
C18H18N2O3S
Molecular weight
342.420000
Exact mass
342.103813
XLogP
1.8592
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 83.00000000 nM
2 activity record(s) imported
InChIKey
NJLXOYXODZFEFN-UHFFFAOYSA-N
SMILES
O=C1NCC2c3c(cccc31)CCN2S(=O)(=O)Cc1ccccc1
Aliases
BDBM50306278 (preferred) 2-Benzylsulfonyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (source_name) BDBM50306278 (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:BDBM50306278 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306278 Open - 10.1016/j.bmcl.2009.12.002 PMID: 20015648
PubChem CID24772641 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCC2c3c(cccc31)CCN2S(=O)(=O)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051672/BDB051672.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051672/BDB051672.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051672/BDB051672.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051672/BDB051672.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051672/BDB051672.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306278 IC50 83 nM High DOI: 10.1016/j.bmcl.2009.12.002
PMID: 20015648 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306278 EC50 2700 nM Low DOI: 10.1016/j.bmcl.2009.12.002
PMID: 20015648 		1