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BDBM40563

E3L002068
Internal ID: BDB002068
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002068/BDB002068.sdf
Basic Properties
Compound ID
E3L002068
Internal ID
BDB002068
Molecular formula
C13H8BrN3OS2
Molecular weight
366.265000
Exact mass
364.929216
XLogP
4.2814
TPSA
54.8800
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
EC50 unknown 22650.00000000 nM
1 activity record(s) imported
InChIKey
ZJNFOQABHVJICF-UHFFFAOYSA-N
SMILES
O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Br)s1
Aliases
BDBM40563 (preferred) 5-bromo-N-(4-(pyridin-2-yl)thiazol-2-yl)thiophene-2-carboxamide (source_name) BDBM40563 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM40563 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40563 Open - 10.7270/Q21J984Z
PubChem CID2354167 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Br)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002068/BDB002068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002068/BDB002068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002068/BDB002068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002068/BDB002068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002068/BDB002068.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM40563 EC50 22650 nM Low DOI: 10.7270/Q21J984Z 1