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BDBM50306255

E3L051649
Internal ID: BDB051649
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051649/BDB051649.sdf
Basic Properties
Compound ID
E3L051649
Internal ID
BDB051649
Molecular formula
C22H20N2O2S
Molecular weight
376.481000
Exact mass
376.124549
XLogP
3.6216
TPSA
49.4100
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
APLPMDTYLNNONS-UHFFFAOYSA-N
SMILES
Cc1c(CC(=O)N2CCc3cccc4c3C2CNC4=O)sc2ccccc12
Aliases
BDBM50306255 (preferred) 2-[2-(3-Methyl-1-benzothiophen-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (source_name) BDBM50306255 (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:BDBM50306255 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306255 Open - 10.1016/j.bmcl.2009.12.002 PMID: 20015648
PubChem CID24772828 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(CC(=O)N2CCc3cccc4c3C2CNC4=O)sc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051649/BDB051649.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051649/BDB051649.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051649/BDB051649.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051649/BDB051649.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051649/BDB051649.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306255 IC50 13 nM High DOI: 10.1016/j.bmcl.2009.12.002
PMID: 20015648 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306255 EC50 1300 nM Low DOI: 10.1016/j.bmcl.2009.12.002
PMID: 20015648 		1