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BDBM301938

E3L013385
Internal ID: BDB013385
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB013385/BDB013385.sdf
Basic Properties
Compound ID
E3L013385
Internal ID
BDB013385
Molecular formula
C25H24N4O
Molecular weight
396.494000
Exact mass
396.195011
XLogP
4.3176
TPSA
74.4700
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 42.00000000 nM
2 activity record(s) imported
InChIKey
JGLLGSHEXZAGLB-UHFFFAOYSA-N
SMILES
Cn1c(CC(C)(C#N)c2ccc3c4c(c(=O)[nH]c3c2)CCCC4)nc2ccccc21
Aliases
BDBM301938 (preferred) 2-methyl-3-(1-methylbenzimidazol-2-yl)-2-(6-oxo-7,8,9,10-tetrahydro-5H-phenanthridin-3-yl)propanenitrile (source_name) BDBM301938 (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:BDBM301938 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM301938 Open - 10.7270/Q2M90BQV
PubChem CID58487683 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(CC(C)(C#N)c2ccc3c4c(c(=O)[nH]c3c2)CCCC4)nc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013385/BDB013385.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013385/BDB013385.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013385/BDB013385.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013385/BDB013385.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013385/BDB013385.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM301938 IC50 98 nM High DOI: 10.7270/Q2M90BQV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM301938 IC50 42 nM High DOI: 10.7270/Q2M90BQV 1