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BDBM50446666

E3L056612
Internal ID: BDB056612
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056612/BDB056612.sdf
Basic Properties
Compound ID
E3L056612
Internal ID
BDB056612
Molecular formula
C21H19FN6O2
Molecular weight
406.421000
Exact mass
406.155352
XLogP
2.5867
TPSA
86.8600
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
ZBSIHFKJTQNTMS-UHFFFAOYSA-N
SMILES
O=C1NCCn2c(-c3ccc(OCc4cn(CCF)nn4)cc3)nc3cccc1c32
Aliases
BDBM50446666 (preferred) 2-[4-[[1-(2-Fluoroethyl)triazol-4-yl]methoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (source_name) BDBM50446666 (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:BDBM50446666 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446666 Open - 10.1016/j.bmc.2014.01.019 PMID: 24503274
PubChem CID76335857 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCn2c(-c3ccc(OCc4cn(CCF)nn4)cc3)nc3cccc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056612/BDB056612.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056612/BDB056612.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056612/BDB056612.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056612/BDB056612.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056612/BDB056612.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50446666 IC50 22 nM High DOI: 10.1016/j.bmc.2014.01.019
PMID: 24503274 		1