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BDBM43374

E3L002167
Internal ID: BDB002167
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002167/BDB002167.sdf
Basic Properties
Compound ID
E3L002167
Internal ID
BDB002167
Molecular formula
C17H18F3N3OS
Molecular weight
369.412000
Exact mass
369.112268
XLogP
4.2272
TPSA
39.6000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 18680.00000000 nM
1 activity record(s) imported
InChIKey
UHPRPTHKQAKXGK-UHFFFAOYSA-N
SMILES
C=C(C)c1sc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc1O
Aliases
BDBM43374 (preferred) 5-Isopropylidene-2-[4-[3-(trifluoromethyl)phenyl]piperazino]-2-thiazolin-4-one (source_name) BDBM43374 (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:BDBM43374 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43374 Open - 10.7270/Q21J984Z
PubChem CID91896563 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C)c1sc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002167/BDB002167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002167/BDB002167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002167/BDB002167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002167/BDB002167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002167/BDB002167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43374 EC50 18680 nM Low DOI: 10.7270/Q21J984Z 1