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BDBM43368

E3L002161
Internal ID: BDB002161
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002161/BDB002161.sdf
Basic Properties
Compound ID
E3L002161
Internal ID
BDB002161
Molecular formula
C7H11Cl3N2OS2
Molecular weight
309.671000
Exact mass
307.937838
XLogP
2.3985
TPSA
32.3400
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
15 / 0
Activity summary
EC50 unknown 600.00000000 nM
3 activity record(s) imported
InChIKey
DFTATZQBDBNHLQ-UHFFFAOYSA-N
SMILES
CC(=O)NC(SC(=S)N(C)C)C(Cl)(Cl)Cl
Aliases
BDBM43368 (preferred) N,N-dimethylcarbamodithioic acid (1-acetamido-2,2,2-trichloroethyl) ester (source_name) BDBM43368 (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:BDBM43368 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43368 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID3490047 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC(SC(=S)N(C)C)C(Cl)(Cl)Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002161/BDB002161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002161/BDB002161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002161/BDB002161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002161/BDB002161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002161/BDB002161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43368 EC50 600 nM Moderate DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43368 EC50 3130 nM Low DOI: 10.7270/Q2G73C3D 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43368 EC50 4301110 nM Low DOI: 10.7270/Q21J984Z 1