UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11816082
11816082
11816083
11816083
11816085
11816085

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Popular Name: (2R)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-[(1R)-3-oxoindane-1-carbonyl]-6-azaspiro[2.5]octane-2-carb (2R)-N-(2-methyl-1,3-benzothiazo…

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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) 2.88 -2.18 -18.98 1 6 0 79 459.571 3 ↓

Analogs

11816083
11816083
11816085
11816085
11816080
11816080

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Popular Name: (2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-[(1R)-3-oxoindane-1-carbonyl]-6-azaspiro[2.5]octane-2-carb (2S)-N-(2-methyl-1,3-benzothiazo…

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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) 2.88 -2.16 -21.17 1 6 0 79 459.571 3 ↓

Analogs

11816085
11816085
11816080
11816080
11816082
11816082

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-[(1S)-3-oxoindane-1-carbonyl]-6-azaspiro[2.5]octane-2-carb (2R)-N-(2-methyl-1,3-benzothiazo…

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) 2.88 -2.17 -18.4 1 6 0 79 459.571 3 ↓

Analogs

11816080
11816080
11816082
11816082

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-[(1S)-3-oxoindane-1-carbonyl]-6-azaspiro[2.5]octane-2-carb (2S)-N-(2-methyl-1,3-benzothiazo…

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) 2.88 -2.19 -22.11 1 6 0 79 459.571 3 ↓

Parameters Provided:

ring.id = 48644
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 = 48644 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=48644&filter.purchasability=annotated

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