UCSF

ZINC01430602

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 17th, 2004 19 Yes

Popular Name: 2-(2,5-dimethylphenyl)-6-fluorobenzo[d]isothiazol-3(2H)-one 2-(2,5-dimethylphenyl)-6-fluorob…

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CAS Number: 727664-91-7

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) 4.55 2.01 -9.06 0 2 0 22 273.332 1 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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 1000 0.44 Binding ≤ 10μM
PMM2-1-E Phosphomannomutase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 7300 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPI_HUMAN P34949 Mannose-6-phosphate Isomerase, Human 1000 0.44 Binding ≤ 1μM
MPI_HUMAN P34949 Mannose-6-phosphate Isomerase, Human 1000 0.44 Binding ≤ 10μM
PMM2_HUMAN O15305 Phosphomannomutase 2, Human 7300 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of GDP-mannose

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

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