UCSF
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Analogs

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Popular Name: (3R,4S)-3-[(5-methoxy-1H-indol-3-yl)methyl]-1,1-dioxo-2-(4-pyridylmethyl)-3,4-dihydrobenzo[e]thiazin (3R,4S)-3-[(5-methoxy-1H-indol-3…

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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) 2.34 4.63 -12.8 2 7 0 96 449.532 5 ↓
Lo Low (pH 4.5-6) 2.34 4.91 -41.06 3 7 1 97 450.54 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-[(5-methoxy-1H-indol-3-yl)methyl]-1,1-dioxo-2-(4-pyridylmethyl)-3,4-dihydrobenzo[e]thiazin (3S,4S)-3-[(5-methoxy-1H-indol-3…

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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) 2.34 4.51 -22.3 2 7 0 96 449.532 5 ↓
Lo Low (pH 4.5-6) 2.34 4.79 -44.86 3 7 1 97 450.54 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-3-[(5-methoxy-1H-indol-3-yl)methyl]-1,1-dioxo-2-(4-pyridylmethyl)-3,4-dihydrobenzo[e]thiazin (3R,4R)-3-[(5-methoxy-1H-indol-3…

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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) 2.34 4.67 -17.07 2 7 0 96 449.532 5 ↓
Lo Low (pH 4.5-6) 2.34 4.94 -47.17 3 7 1 97 450.54 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-3-[(5-methoxy-1H-indol-3-yl)methyl]-1,1-dioxo-2-(4-pyridylmethyl)-3,4-dihydrobenzo[e]thiazin (3S,4R)-3-[(5-methoxy-1H-indol-3…

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) 2.34 5.16 -16.99 2 7 0 96 449.532 5 ↓
Lo Low (pH 4.5-6) 2.34 5.44 -42.59 3 7 1 97 450.54 5 ↓

Parameters Provided:

ring.id = 225733
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 = 225733 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=225733&filter.purchasability=annotated

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