UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 8,9,10,11-tetrahydro-7H-azepino[…

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) 2.72 4.96 -18.68 0 4 0 61 274.345 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 2-methyl-8,9,10,11-tetrahydro-7H…

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) 3.14 5.63 -17.76 0 4 0 61 288.372 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 3-methyl-8,9,10,11-tetrahydro-7H…

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) 3.14 5.62 -18.24 0 4 0 61 288.372 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 2-fluoro-8,9,10,11-tetrahydro-7H…

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) 2.86 5.03 -15.28 0 4 0 61 292.335 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 3-fluoro-8,9,10,11-tetrahydro-7H…

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) 2.86 5.02 -18.63 0 4 0 61 292.335 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 2-chloro-8,9,10,11-tetrahydro-7H…

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) 3.37 5.47 -15.15 0 4 0 61 308.79 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 3-chloro-8,9,10,11-tetrahydro-7H…

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) 3.37 5.47 -18.02 0 4 0 61 308.79 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,4]benzothiazine-6-carbonitrile 5,5-dioxide 2-bromo-8,9,10,11-tetrahydro-7H-…

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) 3.50 5.57 -14.95 0 4 0 61 353.241 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,4]benzothiazine-6-carboxylic acid 5,5-dioxide 8,9,10,11-tetrahydro-7H-azepino[…

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) 2.18 5.33 -76.13 0 5 -1 78 292.336 1 ↓

Analogs

35462512
35462512

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,4]benzothiazine-6-carboxylate 5,5-dioxide methyl 8,9,10,11-tetrahydro-7H-a…

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) 2.79 5.51 -19.6 0 5 0 64 307.371 2 ↓

Parameters Provided:

ring.id = 503163
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 = 503163 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=503163&filter.purchasability=annotated

Embed Link to Results