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BDBM50171737

E3L047328
Internal ID: BDB047328
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047328/BDB047328.sdf
Basic Properties
Compound ID
E3L047328
Internal ID
BDB047328
Molecular formula
C28H28N2O
Molecular weight
408.545000
Exact mass
408.220164
XLogP
5.7933
TPSA
36.1000
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 119.00000000 nM
1 activity record(s) imported
InChIKey
UBLBTRGDACYZLM-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccc(CCCCN3CC=C(c4ccccc4)CC3)cc2c2ccccc12
Aliases
BDBM50171737 (preferred) 2-[4-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-butyl]-5H-phenanthridin-6-one (source_name) BDBM50171737 (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:BDBM50171737 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50171737 Open - 10.1016/j.bmcl.2005.06.094 PMID: 16098744
PubChem CID10150882 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccc(CCCCN3CC=C(c4ccccc4)CC3)cc2c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047328/BDB047328.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047328/BDB047328.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047328/BDB047328.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047328/BDB047328.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047328/BDB047328.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50171737 IC50 119 nM Moderate DOI: 10.1016/j.bmcl.2005.06.094
PMID: 16098744 		1