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BDBM50501864

E3L058044
Internal ID: BDB058044
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058044/BDB058044.sdf
Basic Properties
Compound ID
E3L058044
Internal ID
BDB058044
Molecular formula
C24H18F3N5O4S
Molecular weight
529.500000
Exact mass
529.103160
XLogP
3.2344
TPSA
118.7200
HBA / HBD
8 / 1
Rotatable bonds
4
Heavy atoms / rings
37 / 5
Activity summary
IC50 > 50.00000000 nM
1 activity record(s) imported
InChIKey
XJPJZNWCAKLHFB-ATVHPVEESA-N
SMILES
NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4nnc(C(F)(F)F)s4)CC3)cc1)C2=O
Aliases
BDBM50501864 (preferred) (2Z)-3-oxo-2-[[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide (source_name) BDBM50501864 (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:BDBM50501864 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501864 Open - 10.1021/acs.jmedchem.8b01709 PMID: 31042381
PubChem CID155552728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4nnc(C(F)(F)F)s4)CC3)cc1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058044/BDB058044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058044/BDB058044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058044/BDB058044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058044/BDB058044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058044/BDB058044.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501864 IC50 >50 nM Uncertain DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		1