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BDBM50309237

E3L051786
Internal ID: BDB051786
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051786/BDB051786.sdf
Basic Properties
Compound ID
E3L051786
Internal ID
BDB051786
Molecular formula
C29H38FN5O3
Molecular weight
523.653000
Exact mass
523.295868
XLogP
3.1035
TPSA
98.4000
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 3.50000000 nM
1 activity record(s) imported
InChIKey
YDLDPHUTWRACHD-UHFFFAOYSA-N
SMILES
Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(NCC5CC5)CCCCC4)CC3)c2)n[nH]c(=O)c1C
Aliases
BDBM50309237 (preferred) 6-(3-(4-(1-(cyclopropylmethylamino)cyclohexanecarbonyl)piperazine-1-carbonyl)-4-fluorobenzyl)-4,5-dimethylpyridazin-3(2H)-one (source_name) BDBM50309237 (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:BDBM50309237 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309237 Open - 10.1016/j.bmcl.2009.11.087 PMID: 20022747
PubChem CID46230374 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(NCC5CC5)CCCCC4)CC3)c2)n[nH]c(=O)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051786/BDB051786.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051786/BDB051786.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051786/BDB051786.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051786/BDB051786.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051786/BDB051786.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50309237 IC50 3.5 nM Very high DOI: 10.1016/j.bmcl.2009.11.087
PMID: 20022747 		1