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BDBM50177474

E3L047604
Internal ID: BDB047604
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047604/BDB047604.sdf
Basic Properties
Compound ID
E3L047604
Internal ID
BDB047604
Molecular formula
C16H10N2O3
Molecular weight
278.267000
Exact mass
278.069142
XLogP
2.1396
TPSA
71.1900
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
21 / 5
Activity summary
IC50 unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
XLQNZECANOLGKM-UHFFFAOYSA-N
SMILES
O=C1NC(=O)c2c1c1c(c3[nH]c4ccccc4c23)CCO1
Aliases
BDBM50177474 (preferred) 5-Oxa-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13,15,17-hexaene-8,10-dione (source_name) BDBM50177474 (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:BDBM50177474 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50177474 Open - 10.1016/j.bmcl.2005.10.099 PMID: 16290935
PubChem CID44407525 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)c2c1c1c(c3[nH]c4ccccc4c23)CCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047604/BDB047604.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047604/BDB047604.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047604/BDB047604.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047604/BDB047604.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047604/BDB047604.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50177474 IC50 10000 nM Low DOI: 10.1016/j.bmcl.2005.10.099
PMID: 16290935 		1