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BDBM50296547

E3L051306
Internal ID: BDB051306
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051306/BDB051306.sdf
Basic Properties
Compound ID
E3L051306
Internal ID
BDB051306
Molecular formula
C23H22N4O
Molecular weight
370.456000
Exact mass
370.179361
XLogP
3.3343
TPSA
69.8100
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 5
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
NXDMLDJTEYAEAK-UHFFFAOYSA-N
SMILES
O=C1NCCc2c1ccc1[nH]cc(CCNCc3cccc4cccnc34)c21
Aliases
BDBM50296547 (preferred) 1-(2-(quinolin-8-ylmethylamino)ethyl)-8,9-dihydro-3H-pyrrolo[3,2-f]isoquinolin-6(7H)-one (source_name) BDBM50296547 (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:BDBM50296547 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50296547 Open - 10.1016/j.bmcl.2009.06.031 PMID: 19553107
PubChem CID45269234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCc2c1ccc1[nH]cc(CCNCc3cccc4cccnc34)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051306/BDB051306.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051306/BDB051306.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051306/BDB051306.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051306/BDB051306.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051306/BDB051306.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50296547 IC50 >500 nM Uncertain DOI: 10.1016/j.bmcl.2009.06.031
PMID: 19553107 		1