UCSF

ZINC00156972

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 22 Yes

Popular Name: 2-(1,3-benzothiazol-2-ylmethyl)-1H-1,2-benzisothiazole-1,1,3(2H)-trione 2-(1,3-benzothiazol-2-ylmethyl)-…

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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) 2.04 4.39 -17.5 0 5 0 67 330.39 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q53I59-1-E Cyclic Nucleotide Specific Phosphodiesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.33 Binding ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 3300 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q53I59_TRYCR Q53I59 Cyclic Nucleotide Specific Phosphodiesterase, Trycr 5500 0.33 Binding ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 3300 0.35 Functional ≤ 10μM

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

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