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BDBM50309225

E3L051774
Internal ID: BDB051774
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051774/BDB051774.sdf
Basic Properties
Compound ID
E3L051774
Internal ID
BDB051774
Molecular formula
C24H31FN4O2
Molecular weight
426.536000
Exact mass
426.243104
XLogP
3.2071
TPSA
69.3000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 9.70000000 nM
1 activity record(s) imported
InChIKey
AQCWHKJBXKYCNT-UHFFFAOYSA-N
SMILES
CCN1CCCC12CCN(C(=O)c1cc(Cc3n[nH]c(=O)c(C)c3C)ccc1F)CC2
Aliases
BDBM50309225 (preferred) 6-(3-(1-ethyl-1,8-diazaspiro[4.5]decane-8-carbonyl)-4-fluorobenzyl)-4,5-dimethylpyridazin-3(2H)-one (source_name) BDBM50309225 (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:BDBM50309225 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309225 Open - 10.1016/j.bmcl.2009.11.087 PMID: 20022747
PubChem CID46230223 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCCC12CCN(C(=O)c1cc(Cc3n[nH]c(=O)c(C)c3C)ccc1F)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051774/BDB051774.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051774/BDB051774.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051774/BDB051774.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051774/BDB051774.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051774/BDB051774.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50309225 IC50 9.7 nM Very high DOI: 10.1016/j.bmcl.2009.11.087
PMID: 20022747 		1