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BDBM50309228

E3L051777
Internal ID: BDB051777
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051777/BDB051777.sdf
Basic Properties
Compound ID
E3L051777
Internal ID
BDB051777
Molecular formula
C23H30FN5O3
Molecular weight
443.523000
Exact mass
443.233268
XLogP
1.3990
TPSA
98.4000
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 3.70000000 nM
1 activity record(s) imported
InChIKey
WHRJZXHIFTWNOU-UHFFFAOYSA-N
SMILES
CNC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c(C)c3C)ccc2F)CC1
Aliases
BDBM50309228 (preferred) 6-(4-fluoro-3-(4-(2-methyl-2-(methylamino)propanoyl)piperazine-1-carbonyl)benzyl)-4,5-dimethylpyridazin-3(2H)-one (source_name) BDBM50309228 (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:BDBM50309228 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309228 Open - 10.1016/j.bmcl.2009.11.087 PMID: 20022747
PubChem CID24822105 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c(C)c3C)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051777/BDB051777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051777/BDB051777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051777/BDB051777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051777/BDB051777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051777/BDB051777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50309228 IC50 3.7 nM Very high DOI: 10.1016/j.bmcl.2009.11.087
PMID: 20022747 		1