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BDBM301931

E3L013378
Internal ID: BDB013378
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB013378/BDB013378.sdf
Basic Properties
Compound ID
E3L013378
Internal ID
BDB013378
Molecular formula
C23H24N4O3
Molecular weight
404.470000
Exact mass
404.184841
XLogP
3.2381
TPSA
100.8900
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 54.00000000 nM
1 activity record(s) imported
InChIKey
FITDTEZFVLDGBX-UHFFFAOYSA-N
SMILES
COc1cc(OC)nc(CC(C)(C#N)c2ccc3c4c(c(=O)[nH]c3c2)CCCC4)n1
Aliases
BDBM301931 (preferred) 3-(4,6-dimethoxypyrimidin-2-yl)-2-methyl-2-(6-oxo-7,8,9,10-tetrahydro-5H-phenanthridin-3-yl)propanenitrile (source_name) BDBM301931 (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:BDBM301931 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM301931 Open - 10.7270/Q2M90BQV
PubChem CID44514723 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)nc(CC(C)(C#N)c2ccc3c4c(c(=O)[nH]c3c2)CCCC4)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013378/BDB013378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013378/BDB013378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013378/BDB013378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013378/BDB013378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013378/BDB013378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM301931 IC50 54 nM High DOI: 10.7270/Q2M90BQV 1