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BDBM43489

E3L002282
Internal ID: BDB002282
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002282/BDB002282.sdf
Basic Properties
Compound ID
E3L002282
Internal ID
BDB002282
Molecular formula
C15H14N2OS
Molecular weight
270.357000
Exact mass
270.082684
XLogP
3.5821
TPSA
42.8500
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
EC50 unknown 790.00000000 nM
3 activity record(s) imported
InChIKey
MKKFBMMVSZMAGN-CMDGGOBGSA-N
SMILES
Cc1cc(C)nc(S/C=C/C(=O)c2ccccc2)n1
Aliases
BDBM43489 (preferred) 3-[(4,6-Dimethylpyrimidin-2-yl)thio]-1-phenylprop-2-en-1-one (source_name) BDBM43489 (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:BDBM43489 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43489 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID5713202 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)c2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002282/BDB002282.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002282/BDB002282.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002282/BDB002282.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002282/BDB002282.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002282/BDB002282.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43489 EC50 790 nM Moderate DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43489 EC50 880 nM Moderate DOI: 10.7270/Q2G73C3D 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43489 EC50 1320 nM Low DOI: 10.7270/Q21J984Z 1