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BDBM214493

E3L009385
Internal ID: BDB009385
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009385/BDB009385.sdf
Basic Properties
Compound ID
E3L009385
Internal ID
BDB009385
Molecular formula
C26H28FN5O5S
Molecular weight
541.605000
Exact mass
541.179518
XLogP
2.0132
TPSA
124.7000
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 0.70000000 nM
1 activity record(s) imported
InChIKey
XNOJBASUVPPKBI-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5c4NCCC5)ccc3F)CC2)cc1
Aliases
BDBM214493 (preferred) 8-[[4-fluoro-3-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM214493 (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:BDBM214493 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214493 Open - 10.7270/Q2BZ64XD
PubChem CID69318244 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5c4NCCC5)ccc3F)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009385/BDB009385.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009385/BDB009385.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009385/BDB009385.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009385/BDB009385.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009385/BDB009385.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214493 Ki 0.7 nM Very high DOI: 10.7270/Q2BZ64XD 1