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BDBM50440028

E3L056241
Internal ID: BDB056241
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056241/BDB056241.sdf
Basic Properties
Compound ID
E3L056241
Internal ID
BDB056241
Molecular formula
C13H12Cl2N4OS
Molecular weight
343.239000
Exact mass
342.010887
XLogP
3.2619
TPSA
59.8100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 19000.00000000 nM
1 activity record(s) imported
InChIKey
APINASOTMBYJNI-UHFFFAOYSA-N
SMILES
O=C(CCc1cccc(Cl)c1Cl)Nc1nnc2n1CCS2
Aliases
BDBM50440028 (preferred) 3-(2,3-dichlorophenyl)-N-(5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)propanamide (source_name) BDBM50440028 (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:BDBM50440028 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50440028 Open - 10.1021/jm400826j PMID: 23879431
PubChem CID73293055 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCc1cccc(Cl)c1Cl)Nc1nnc2n1CCS2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056241/BDB056241.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056241/BDB056241.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056241/BDB056241.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056241/BDB056241.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056241/BDB056241.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50440028 IC50 >19000 nM Low DOI: 10.1021/jm400826j
PMID: 23879431 		1