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BDBM50387935

E3L054812
Internal ID: BDB054812
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB054812/BDB054812.sdf
Basic Properties
Compound ID
E3L054812
Internal ID
BDB054812
Molecular formula
C19H20FN5O3
Molecular weight
385.399000
Exact mass
385.155018
XLogP
0.4299
TPSA
107.1900
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 0.90000000 nM
3 activity record(s) imported
InChIKey
GLEKMQVQUBOMFS-UHFFFAOYSA-N
SMILES
O=C1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CCN1
Aliases
BDBM50387935 (preferred) 8-[[4-fluoro-3-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM50387935 (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:BDBM50387935 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50387935 Open - 10.7270/Q2BZ64XD; 10.1016/j.bmc.2012.06.021 PMID: 22766219
PubChem CID69323902 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054812/BDB054812.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054812/BDB054812.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054812/BDB054812.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054812/BDB054812.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054812/BDB054812.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50387935 EC50 190 nM Moderate DOI: 10.1016/j.bmc.2012.06.021
PMID: 22766219 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50387935 Ki 0.9 nM Very high DOI: 10.7270/Q2BZ64XD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50387935 Ki 0.9 nM Very high DOI: 10.1016/j.bmc.2012.06.021
PMID: 22766219 		1