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BDBM50486667

E3L057652
Internal ID: BDB057652
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057652/BDB057652.sdf
Basic Properties
Compound ID
E3L057652
Internal ID
BDB057652
Molecular formula
C21H24F3N3O2S
Molecular weight
439.503000
Exact mass
439.154133
XLogP
3.4177
TPSA
56.4100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 134.00000000 nM
1 activity record(s) imported
InChIKey
YLSFUZGVNLOKRH-UHFFFAOYSA-N
SMILES
O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCN(CCCC(F)(F)F)CC1
Aliases
BDBM50486667 (preferred) BDBM50486667 (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:BDBM50486667 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50486667 Open - 10.1007/s00044-011-9673-6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCN(CCCC(F)(F)F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057652/BDB057652.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057652/BDB057652.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057652/BDB057652.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057652/BDB057652.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057652/BDB057652.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50486667 IC50 134 nM Moderate DOI: 10.1007/s00044-011-9673-6 1