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BDBM50171741

E3L047332
Internal ID: BDB047332
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047332/BDB047332.sdf
Basic Properties
Compound ID
E3L047332
Internal ID
BDB047332
Molecular formula
C25H22N2O
Molecular weight
366.464000
Exact mass
366.173213
XLogP
4.9706
TPSA
36.1000
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
RXXRSJMPZOLNLZ-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(CN3CC=C(c4ccccc4)CC3)ccc2c2ccccc12
Aliases
BDBM50171741 (preferred) 3-(4-Phenyl-3,6-dihydro-2H-pyridin-1-ylmethyl)-5H-phenanthridin-6-one (source_name) BDBM50171741 (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:BDBM50171741 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50171741 Open - 10.1016/j.bmcl.2005.06.094 PMID: 16098744
PubChem CID10194337 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(CN3CC=C(c4ccccc4)CC3)ccc2c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047332/BDB047332.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047332/BDB047332.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047332/BDB047332.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047332/BDB047332.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047332/BDB047332.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50171741 IC50 16 nM High DOI: 10.1016/j.bmcl.2005.06.094
PMID: 16098744 		1