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BDBM214482

E3L009374
Internal ID: BDB009374
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009374/BDB009374.sdf
Basic Properties
Compound ID
E3L009374
Internal ID
BDB009374
Molecular formula
C22H27FN4O4S
Molecular weight
462.547000
Exact mass
462.173705
XLogP
1.4861
TPSA
103.4400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
FGOAWWMQQYDPCK-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1
Aliases
BDBM214482 (preferred) 4-[[3-(4-ethylsulfonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214482 (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:BDBM214482 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214482 Open - 10.7270/Q2BZ64XD
PubChem CID69317839 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009374/BDB009374.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009374/BDB009374.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009374/BDB009374.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009374/BDB009374.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009374/BDB009374.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214482 Ki 1.1 nM Very high DOI: 10.7270/Q2BZ64XD 1