UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 7,8,9,10-tetrahydropyrido[2,1-c]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.21 4.68 -16.87 0 4 0 61 260.318 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 2-methyl-7,8,9,10-tetrahydropyri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.64 5.33 -16.11 0 4 0 61 274.345 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 3-methyl-7,8,9,10-tetrahydropyri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.64 5.34 -16.45 0 4 0 61 274.345 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 2-fluoro-7,8,9,10-tetrahydropyri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.35 4.74 -13.91 0 4 0 61 278.308 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 3-fluoro-7,8,9,10-tetrahydropyri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.35 4.73 -16.83 0 4 0 61 278.308 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 2-chloro-7,8,9,10-tetrahydropyri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.87 5.18 -13.8 0 4 0 61 294.763 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 3-chloro-7,8,9,10-tetrahydropyri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.87 5.18 -16.27 0 4 0 61 294.763 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 2-bromo-7,8,9,10-tetrahydropyrid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.00 5.28 -13.63 0 4 0 61 339.214 0 ↓

Analogs

35462512
35462512

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carboxylate 5,5-dioxide methyl 7,8,9,10-tetrahydropyrido…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.29 5.01 -16.91 0 5 0 64 293.344 2 ↓

Parameters Provided:

ring.id = 503161
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 503161 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=503161&filter.purchasability=annotated

Embed Link to Results