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BDBM50535015

E3L059733
Internal ID: BDB059733
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059733/BDB059733.sdf
Basic Properties
Compound ID
E3L059733
Internal ID
BDB059733
Molecular formula
C15H12N4O
Molecular weight
264.288000
Exact mass
264.101111
XLogP
1.8417
TPSA
59.8100
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
HGEXZETWBZYAAC-UHFFFAOYSA-N
SMILES
O=C1NCCn2c(-c3ccccc3)nc3cncc1c32
Aliases
BDBM50535015 (preferred) 2-Phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (source_name) BDBM50535015 (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:BDBM50535015 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50535015 Open - 10.1016/j.bmc.2016.08.016 PMID: 27561983
PubChem CID155526492 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCn2c(-c3ccccc3)nc3cncc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059733/BDB059733.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059733/BDB059733.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059733/BDB059733.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059733/BDB059733.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059733/BDB059733.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50535015 IC50 110 nM Moderate DOI: 10.1016/j.bmc.2016.08.016
PMID: 27561983 		1