UCSF
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Analogs

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Popular Name: (1S,6R)-6-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)cyclohex-3-ene-1-carboxylic (1S,6R)-6-(2,3-dihydro-1,4-benzo…

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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) 2.52 9.18 -56.99 0 4 -1 60 302.375 2 ↓
Lo Low (pH 4.5-6) 2.52 7.53 -12.85 1 4 0 58 303.383 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-6-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)cyclohex-3-ene-1-carboxylic (1S,6S)-6-(2,3-dihydro-1,4-benzo…

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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) 2.52 9.88 -58.44 0 4 -1 60 302.375 2 ↓
Lo Low (pH 4.5-6) 2.52 7.73 -12.67 1 4 0 58 303.383 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6R)-6-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)cyclohex-3-ene-1-carboxylic (1R,6R)-6-(2,3-dihydro-1,4-benzo…

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) 2.52 9.4 -59.25 0 4 -1 60 302.375 2 ↓
Lo Low (pH 4.5-6) 2.52 7.94 -12.34 1 4 0 58 303.383 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-6-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)cyclohex-3-ene-1-carboxylic (1R,6S)-6-(2,3-dihydro-1,4-benzo…

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) 2.52 9.3 -51.9 0 4 -1 60 302.375 2 ↓
Lo Low (pH 4.5-6) 2.52 7.35 -11.46 1 4 0 58 303.383 2 ↓

Parameters Provided:

ring.id = 66178
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 = 66178 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=66178&filter.purchasability=annotated

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