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BDBM43488

E3L002281
Internal ID: BDB002281
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002281/BDB002281.sdf
Basic Properties
Compound ID
E3L002281
Internal ID
BDB002281
Molecular formula
C15H13FN2OS
Molecular weight
288.347000
Exact mass
288.073262
XLogP
3.7212
TPSA
42.8500
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
EC50 unknown 1000.00000000 nM
3 activity record(s) imported
InChIKey
OGBFBWFKVLKSIE-BQYQJAHWSA-N
SMILES
Cc1cc(C)nc(S/C=C/C(=O)c2ccccc2F)n1
Aliases
BDBM43488 (preferred) (E)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(2-fluorophenyl)prop-2-en-1-one (source_name) BDBM43488 (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:BDBM43488 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43488 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID5713206 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)nc(S/C=C/C(=O)c2ccccc2F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002281/BDB002281.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002281/BDB002281.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002281/BDB002281.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002281/BDB002281.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002281/BDB002281.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43488 EC50 9259020 nM Low DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43488 EC50 1000 nM Moderate DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43488 EC50 1090 nM Low DOI: 10.7270/Q2G73C3D 1