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BDBM50387923

E3L054800
Internal ID: BDB054800
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB054800/BDB054800.sdf
Basic Properties
Compound ID
E3L054800
Internal ID
BDB054800
Molecular formula
C20H23FN4O3
Molecular weight
386.427000
Exact mass
386.175419
XLogP
2.5557
TPSA
103.9500
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
Ki unknown 4.00000000 nM
3 activity record(s) imported
InChIKey
BJTHDTYHWVSEKV-UHFFFAOYSA-N
SMILES
CC(=O)CCCC(=O)Nc1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
Aliases
BDBM50387923 (preferred) N-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]phenyl]-5-oxohexanamide (source_name) BDBM50387923 (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:BDBM50387923 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50387923 Open - 10.7270/Q2BZ64XD; 10.1016/j.bmc.2012.06.021 PMID: 22766219
PubChem CID25003289 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)CCCC(=O)Nc1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054800/BDB054800.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054800/BDB054800.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054800/BDB054800.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054800/BDB054800.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054800/BDB054800.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50387923 EC50 27 nM High DOI: 10.1016/j.bmc.2012.06.021
PMID: 22766219 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50387923 Ki 4 nM Very high DOI: 10.7270/Q2BZ64XD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50387923 Ki 4 nM Very high DOI: 10.1016/j.bmc.2012.06.021
PMID: 22766219 		1