< Back to small molecule database

BDBM301945

E3L013388
Internal ID: BDB013388
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB013388/BDB013388.sdf
Basic Properties
Compound ID
E3L013388
Internal ID
BDB013388
Molecular formula
C25H23N3O2
Molecular weight
397.478000
Exact mass
397.179027
XLogP
4.5290
TPSA
89.6700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 45.00000000 nM
1 activity record(s) imported
InChIKey
KKRQGICUYMCZFH-UHFFFAOYSA-N
SMILES
CC(C#N)(CCOc1ccc(C#N)cc1)c1ccc2c3c(c(=O)[nH]c2c1)CCCC3
Aliases
BDBM301945 (preferred) 4-[3-cyano-3-(6-oxo-7,8,9,10-tetrahydro-5H-phenanthridin-3-yl)butoxy]benzonitrile (source_name) BDBM301945 (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:BDBM301945 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM301945 Open - 10.7270/Q2M90BQV
PubChem CID44515030 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C#N)(CCOc1ccc(C#N)cc1)c1ccc2c3c(c(=O)[nH]c2c1)CCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013388/BDB013388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013388/BDB013388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013388/BDB013388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013388/BDB013388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013388/BDB013388.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM301945 IC50 45 nM High DOI: 10.7270/Q2M90BQV 1