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BDBM214057

E3L008986
Internal ID: BDB008986
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008986/BDB008986.sdf
Basic Properties
Compound ID
E3L008986
Internal ID
BDB008986
Molecular formula
C19H19N3O4S
Molecular weight
385.445000
Exact mass
385.109627
XLogP
2.6333
TPSA
105.0600
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
Ki unknown 2030.00000000 nM
1 activity record(s) imported
InChIKey
PMSRXBPGXVMQMN-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(Cc2cccc(NS(=O)(=O)c3ccco3)c2)c2c1CCCC2
Aliases
BDBM214057 (preferred) N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]furan-2-sulfonamide (source_name) BDBM214057 (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:BDBM214057 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214057 Open - 10.7270/Q2BZ64XD
PubChem CID69045359 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)c3ccco3)c2)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008986/BDB008986.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008986/BDB008986.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008986/BDB008986.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008986/BDB008986.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008986/BDB008986.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214057 Ki 2030 nM Low DOI: 10.7270/Q2BZ64XD 1