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BDBM756583

E3L039584
Internal ID: BDB039584
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039584/BDB039584.sdf
Basic Properties
Compound ID
E3L039584
Internal ID
BDB039584
Molecular formula
C23H23FN6O3
Molecular weight
450.474000
Exact mass
450.181567
XLogP
2.1936
TPSA
107.3600
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 0.60000000 nM
1 activity record(s) imported
InChIKey
QKKMIWPBDBLRBT-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3cc(F)c4c(c3)[nH]c(=O)c3ocnc34)CC2)c(C)n1
Aliases
BDBM756583 (preferred) 5-[4-[(9-fluoro-4-oxo-5H-[1,3]oxazolo[5,4-c]quinolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide (source_name) BDBM756583 (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:BDBM756583 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756583 Open - 10.7270/Q2X3536V
PubChem CID176807950 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3cc(F)c4c(c3)[nH]c(=O)c3ocnc34)CC2)c(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039584/BDB039584.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039584/BDB039584.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039584/BDB039584.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039584/BDB039584.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039584/BDB039584.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM756583 IC50 0.6 nM Very high DOI: 10.7270/Q2X3536V 1