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BDBM50306250

E3L051644
Internal ID: BDB051644
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051644/BDB051644.sdf
Basic Properties
Compound ID
E3L051644
Internal ID
BDB051644
Molecular formula
C20H17N3O2
Molecular weight
331.375000
Exact mass
331.132077
XLogP
1.9702
TPSA
73.2000
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 9.00000000 nM
2 activity record(s) imported
InChIKey
BFDSPWGICSDYBD-UHFFFAOYSA-N
SMILES
N#Cc1ccc(CC(=O)N2CCc3cccc4c3C2CNC4=O)cc1
Aliases
BDBM50306250 (preferred) 4-[2-Oxo-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)ethyl]benzonitrile (source_name) BDBM50306250 (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:BDBM50306250 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306250 Open - 10.1016/j.bmcl.2009.12.002 PMID: 20015648
PubChem CID24772009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(CC(=O)N2CCc3cccc4c3C2CNC4=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051644/BDB051644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051644/BDB051644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051644/BDB051644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051644/BDB051644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051644/BDB051644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306250 IC50 9 nM Very high DOI: 10.1016/j.bmcl.2009.12.002
PMID: 20015648 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306250 EC50 200 nM Moderate DOI: 10.1016/j.bmcl.2009.12.002
PMID: 20015648 		1