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BDBM50464931

E3L057181
Internal ID: BDB057181
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057181/BDB057181.sdf
Basic Properties
Compound ID
E3L057181
Internal ID
BDB057181
Molecular formula
C17H15FN4OS
Molecular weight
342.399000
Exact mass
342.095060
XLogP
2.2930
TPSA
58.9500
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
24 / 5
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
SLIPNSLITDGVIT-UHFFFAOYSA-N
SMILES
O=C1NCCn2c(-c3cc4c(s3)CCNC4)nc3cc(F)cc1c32
Aliases
BDBM50464931 (preferred) 6-Fluoro-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (source_name) BDBM50464931 (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:BDBM50464931 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50464931 Open - 10.1016/j.ejmech.2018.01.018 PMID: 29335205
PubChem CID145987066 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCn2c(-c3cc4c(s3)CCNC4)nc3cc(F)cc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057181/BDB057181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057181/BDB057181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057181/BDB057181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057181/BDB057181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057181/BDB057181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50464931 IC50 25 nM High DOI: 10.1016/j.ejmech.2018.01.018
PMID: 29335205 		1