UCSF

ZINC66148159

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 19 Yes

Popular Name: 2-[3-(dimethylamino)phenyl]-1,2-benzothiazol-3-one 2-[3-(dimethylamino)phenyl]-1,2-…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.45 8.45 -12.92 0 3 0 25 270.357 2 ↓
Lo Low (pH 4.5-6) 3.45 9.2 -63.31 1 3 0 26 271.365 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPI-1-E Mannose-6-phosphate Isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 8500 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPI_HUMAN P34949 Mannose-6-phosphate Isomerase, Human 8500 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of GDP-mannose

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.