UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (6R)-6-ethyl-3-[[(3R)-3-(morpholinomethyl)-1-piperidyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2 (6R)-6-ethyl-3-[[(3R)-3-(morphol…

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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) 3.27 7.12 -8.59 0 5 0 38 379.57 5 ↓
Mid Mid (pH 6-8) 3.27 8.76 -43.09 1 5 1 39 380.578 5 ↓
Mid Mid (pH 6-8) 3.27 9.07 -48.6 1 5 1 39 380.578 5 ↓

Analogs

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Popular Name: (6S)-6-ethyl-3-[[(3R)-3-(morpholinomethyl)-1-piperidyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2 (6S)-6-ethyl-3-[[(3R)-3-(morphol…

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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) 3.27 6.87 -8.62 0 5 0 38 379.57 5 ↓
Mid Mid (pH 6-8) 3.27 8.8 -48.66 1 5 1 39 380.578 5 ↓
Mid Mid (pH 6-8) 3.27 9.32 -43.9 1 5 1 39 380.578 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-methyl-3-[[(3R)-3-(morpholinomethyl)-1-piperidyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol- (6R)-6-methyl-3-[[(3R)-3-(morpho…

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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) 2.76 6.46 -8.61 0 5 0 38 365.543 4 ↓
Mid Mid (pH 6-8) 2.76 8.41 -48.46 1 5 1 39 366.551 4 ↓
Mid Mid (pH 6-8) 2.76 8.1 -42.76 1 5 1 39 366.551 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-methyl-3-[[(3R)-3-(morpholinomethyl)-1-piperidyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol- (6S)-6-methyl-3-[[(3R)-3-(morpho…

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) 2.76 6.22 -8.66 0 5 0 38 365.543 4 ↓
Mid Mid (pH 6-8) 2.76 8.66 -43.64 1 5 1 39 366.551 4 ↓
Mid Mid (pH 6-8) 2.76 8.15 -48.55 1 5 1 39 366.551 4 ↓

Parameters Provided:

ring.id = 460743
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 = 460743 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=460743&filter.purchasability=annotated

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