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BDBM301936

E3L013383
Internal ID: BDB013383
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB013383/BDB013383.sdf
Basic Properties
Compound ID
E3L013383
Internal ID
BDB013383
Molecular formula
C24H24N2O2
Molecular weight
372.468000
Exact mass
372.183778
XLogP
4.4395
TPSA
65.8800
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 87.00000000 nM
1 activity record(s) imported
InChIKey
BMXUSXFYGFJVNI-UHFFFAOYSA-N
SMILES
COc1cccc(CC(C)(C#N)c2ccc3c4c(c(=O)[nH]c3c2)CCCC4)c1
Aliases
BDBM301936 (preferred) 3-(3-methoxyphenyl)-2-methyl-2-(6-oxo-7,8,9,10-tetrahydro-5H-phenanthridin-3-yl)propanenitrile (source_name) BDBM301936 (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:BDBM301936 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM301936 Open - 10.7270/Q2M90BQV
PubChem CID58487700 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CC(C)(C#N)c2ccc3c4c(c(=O)[nH]c3c2)CCCC4)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013383/BDB013383.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013383/BDB013383.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013383/BDB013383.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013383/BDB013383.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013383/BDB013383.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM301936 IC50 87 nM High DOI: 10.7270/Q2M90BQV 1