UCSF

ZINC01039775

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 31 Yes

Popular Name: 4-({5-[(4-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one 4-({5-[(4-chlorobenzyl)thio]-4-m…

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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) 4.70 13.76 -9.49 0 5 0 51 484.956 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9QXI6-1-E SGLT1 Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.25 Binding ≤ 10μM
SC5A1-1-E Sodium/glucose Cotransporter 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 9000 0.23 Binding ≤ 10μM
SC5A2-1-E Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC5A2_RAT P53792 Sodium/glucose Cotransporter 2, Rat 400 0.29 Binding ≤ 1μM
Q9QXI6_MOUSE Q9QXI6 SGLT1 Protein, Mouse 3000 0.25 Binding ≤ 10μM
SC5A1_RAT P53790 Sodium/glucose Cotransporter 1, Rat 9000 0.23 Binding ≤ 10μM
SC5A1_HUMAN P13866 Sodium/glucose Cotransporter 1, Human 7000 0.23 Binding ≤ 10μM
SC5A2_MOUSE Q923I7 Sodium/glucose Cotransporter 2, Mouse 1200 0.27 Binding ≤ 10μM
SC5A2_RAT P53792 Sodium/glucose Cotransporter 2, Rat 400 0.29 Binding ≤ 10μM
SC5A2_HUMAN P31639 Sodium/glucose Cotransporter 2, Human 1400 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Hexose transport
Inositol transporters
Na+-dependent glucose transporters

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

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