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BDBM50154757

E3L046992
Internal ID: BDB046992
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046992/BDB046992.sdf
Basic Properties
Compound ID
E3L046992
Internal ID
BDB046992
Molecular formula
C18H14FN3OS
Molecular weight
339.395000
Exact mass
339.084161
XLogP
2.8250
TPSA
60.0500
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 219.00000000 nM
1 activity record(s) imported
InChIKey
YCHNEMRZDSXSSR-UHFFFAOYSA-N
SMILES
NC(=S)c1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2
Aliases
BDBM50154757 (preferred) 2-(4-Fluorophenyl)-9-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-3-carbothioamide (source_name) BDBM50154757 (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:BDBM50154757 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154757 Open - 10.1021/jm030513r PMID: 15481984
PubChem CID11186827 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=S)c1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046992/BDB046992.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046992/BDB046992.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046992/BDB046992.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046992/BDB046992.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046992/BDB046992.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154757 Ki 219 nM Moderate DOI: 10.1021/jm030513r
PMID: 15481984 		1