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BDBM50179072

E3L047665
Internal ID: BDB047665
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047665/BDB047665.sdf
Basic Properties
Compound ID
E3L047665
Internal ID
BDB047665
Molecular formula
C18H14N2O2
Molecular weight
290.322000
Exact mass
290.105528
XLogP
2.9220
TPSA
53.1700
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 5
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
GMUQCHDWJUIYJD-UHFFFAOYSA-N
SMILES
O=CN1Cc2c(c3c(c4[nH]c5ccccc5c24)CCC3)C1=O
Aliases
BDBM50179072 (preferred) 8-Oxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13,15,17-hexaene-9-carbaldehyde (source_name) BDBM50179072 (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:BDBM50179072 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179072 Open - 10.1016/j.bmcl.2005.11.086 PMID: 16359865
PubChem CID44408131 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=CN1Cc2c(c3c(c4[nH]c5ccccc5c24)CCC3)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047665/BDB047665.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047665/BDB047665.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047665/BDB047665.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047665/BDB047665.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047665/BDB047665.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50179072 IC50 3000 nM Low DOI: 10.1016/j.bmcl.2005.11.086
PMID: 16359865 		1