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BDBM756586

E3L039586
Internal ID: BDB039586
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039586/BDB039586.sdf
Basic Properties
Compound ID
E3L039586
Internal ID
BDB039586
Molecular formula
C23H24FN7O2
Molecular weight
449.490000
Exact mass
449.197551
XLogP
1.9287
TPSA
110.0100
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 0.64000000 nM
1 activity record(s) imported
InChIKey
UXPFVYUKTWOUJT-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4c([nH]c(=O)c5cn[nH]c54)c3F)CC2)c(C)n1
Aliases
BDBM756586 (preferred) 5-[4-[(6-fluoro-4-oxo-1,5-dihydropyrazolo[4,5-c]quinolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide (source_name) BDBM756586 (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:BDBM756586 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756586 Open - 10.7270/Q2X3536V
PubChem CID172560074 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3ccc4c([nH]c(=O)c5cn[nH]c54)c3F)CC2)c(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039586/BDB039586.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039586/BDB039586.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039586/BDB039586.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039586/BDB039586.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039586/BDB039586.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM756586 IC50 0.64 nM Very high DOI: 10.7270/Q2X3536V 1