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BDBM50387930

E3L054807
Internal ID: BDB054807
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB054807/BDB054807.sdf
Basic Properties
Compound ID
E3L054807
Internal ID
BDB054807
Molecular formula
C19H22FN5O2
Molecular weight
371.416000
Exact mass
371.175753
XLogP
0.9033
TPSA
90.1200
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
Ki unknown 1.80000000 nM
3 activity record(s) imported
InChIKey
ZHYVGDBBFIUWNS-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCNCC1
Aliases
BDBM50387930 (preferred) 8-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM50387930 (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:BDBM50387930 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50387930 Open - 10.7270/Q2BZ64XD; 10.1016/j.bmc.2012.06.021 PMID: 22766219
PubChem CID69323690 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054807/BDB054807.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054807/BDB054807.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054807/BDB054807.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054807/BDB054807.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054807/BDB054807.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50387930 EC50 4400 nM Low DOI: 10.1016/j.bmc.2012.06.021
PMID: 22766219 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50387930 Ki 1.9 nM Very high DOI: 10.7270/Q2BZ64XD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50387930 Ki 1.8 nM Very high DOI: 10.1016/j.bmc.2012.06.021
PMID: 22766219 		1