< Back to small molecule database

BDBM301933

E3L013380
Internal ID: BDB013380
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB013380/BDB013380.sdf
Basic Properties
Compound ID
E3L013380
Internal ID
BDB013380
Molecular formula
C23H21ClN2O
Molecular weight
376.887000
Exact mass
376.134241
XLogP
5.0843
TPSA
56.6500
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 83.00000000 nM
1 activity record(s) imported
InChIKey
RMPXVEDDRZOQIA-UHFFFAOYSA-N
SMILES
CC(C#N)(Cc1cccc(Cl)c1)c1ccc2c3c(c(=O)[nH]c2c1)CCCC3
Aliases
BDBM301933 (preferred) 3-(3-chlorophenyl)-2-methyl-2-(6-oxo-7,8,9,10-tetrahydro-5H-phenanthridin-3-yl)propanenitrile (source_name) BDBM301933 (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:BDBM301933 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM301933 Open - 10.7270/Q2M90BQV
PubChem CID58487709 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C#N)(Cc1cccc(Cl)c1)c1ccc2c3c(c(=O)[nH]c2c1)CCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013380/BDB013380.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013380/BDB013380.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013380/BDB013380.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013380/BDB013380.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013380/BDB013380.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM301933 IC50 83 nM High DOI: 10.7270/Q2M90BQV 1