< Back to small molecule database

BDBM214059

E3L008988
Internal ID: BDB008988
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008988/BDB008988.sdf
Basic Properties
Compound ID
E3L008988
Internal ID
BDB008988
Molecular formula
C19H19N3O3S2
Molecular weight
401.513000
Exact mass
401.086783
XLogP
3.1018
TPSA
91.9200
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
Ki unknown 626.00000000 nM
1 activity record(s) imported
InChIKey
LKKNVWLHMOBROQ-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(Cc2cccc(NS(=O)(=O)c3cccs3)c2)c2c1CCCC2
Aliases
BDBM214059 (preferred) N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-sulfonamide (source_name) BDBM214059 (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:BDBM214059 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214059 Open - 10.7270/Q2BZ64XD
PubChem CID69044991 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(Cc2cccc(NS(=O)(=O)c3cccs3)c2)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008988/BDB008988.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008988/BDB008988.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008988/BDB008988.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008988/BDB008988.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008988/BDB008988.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214059 Ki 626 nM Moderate DOI: 10.7270/Q2BZ64XD 1