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BDBM756584

E3L039585
Internal ID: BDB039585
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039585/BDB039585.sdf
Basic Properties
Compound ID
E3L039585
Internal ID
BDB039585
Molecular formula
C24H24FN5O3
Molecular weight
449.486000
Exact mass
449.186318
XLogP
2.7986
TPSA
94.4700
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 0.39000000 nM
1 activity record(s) imported
InChIKey
PGUVCMOKGCYXCE-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4c([nH]c(=O)c5ccoc54)c3F)CC2)c(C)n1
Aliases
BDBM756584 (preferred) 5-[4-[(6-fluoro-4-oxo-5H-furo[3,2-c]quinolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide (source_name) BDBM756584 (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:BDBM756584 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756584 Open - 10.7270/Q2X3536V
PubChem CID172560210 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)c5ccoc54)c3F)CC2)c(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039585/BDB039585.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039585/BDB039585.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039585/BDB039585.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039585/BDB039585.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039585/BDB039585.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM756584 IC50 0.39 nM Very high DOI: 10.7270/Q2X3536V 1