< Back to small molecule database

BDBM214297

E3L009221
Internal ID: BDB009221
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009221/BDB009221.sdf
Basic Properties
Compound ID
E3L009221
Internal ID
BDB009221
Molecular formula
C23H23N3O2S
Molecular weight
405.523000
Exact mass
405.151098
XLogP
4.2137
TPSA
74.8500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 94.00000000 nM
1 activity record(s) imported
InChIKey
NNJPRFSUMZUUFO-UHFFFAOYSA-N
SMILES
CSc1cccc(NC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)c1
Aliases
BDBM214297 (preferred) N-(3-methylsulfanylphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM214297 (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:BDBM214297 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214297 Open - 10.7270/Q2BZ64XD
PubChem CID69045474 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1cccc(NC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009221/BDB009221.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009221/BDB009221.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009221/BDB009221.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009221/BDB009221.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009221/BDB009221.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214297 Ki 94 nM High DOI: 10.7270/Q2BZ64XD 1