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BDBM756579

E3L039580
Internal ID: BDB039580
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039580/BDB039580.sdf
Basic Properties
Compound ID
E3L039580
Internal ID
BDB039580
Molecular formula
C23H24N6O3
Molecular weight
432.484000
Exact mass
432.190989
XLogP
2.0545
TPSA
107.3600
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 138.00000000 nM
1 activity record(s) imported
InChIKey
KYLWEDKOOQGHOW-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3oncc34)CC2)c(C)n1
Aliases
BDBM756579 (preferred) N,6-dimethyl-5-[4-[(4-oxo-5H-[1,2]oxazolo[5,4-c]quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (source_name) BDBM756579 (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:BDBM756579 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756579 Open - 10.7270/Q2X3536V
PubChem CID169781751 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3oncc34)CC2)c(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039580/BDB039580.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039580/BDB039580.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039580/BDB039580.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039580/BDB039580.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039580/BDB039580.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM756579 IC50 138 nM Moderate DOI: 10.7270/Q2X3536V 1