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2,3-dihydro-1H-11-oxa-5-aza-benzo[a]trindene-4,6-dione

E3L047603
Internal ID: BDB047603
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047603/BDB047603.sdf
Basic Properties
Compound ID
E3L047603
Internal ID
BDB047603
Molecular formula
C17H11NO3
Molecular weight
277.279000
Exact mass
277.073893
XLogP
2.9583
TPSA
59.3100
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
21 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
JKUCXPDIZSGEPM-UHFFFAOYSA-N
SMILES
O=C1NC(=O)c2c1c1c(c3oc4ccccc4c23)CCC1
Aliases
BDBM50177473 (preferred) 2,3-dihydro-1H-11-oxa-5-aza-benzo[a]trindene-4,6-dione (source_name) BDBM50177473 (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:BDBM50177473 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50177473 Open - 10.1016/j.bmcl.2005.10.099 PMID: 16290935
PubChem CID44407534 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)c2c1c1c(c3oc4ccccc4c23)CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047603/BDB047603.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047603/BDB047603.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047603/BDB047603.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047603/BDB047603.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047603/BDB047603.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50177473 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2005.10.099
PMID: 16290935 		1