UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[4-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-piperidyl]ethanone 1-[4-[(2-methyl-1,3-benzothiazol…

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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) 2.37 5.78 -14.66 1 4 0 45 289.404 2 ↓

Analogs

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Popular Name: 2-methyl-N-(1-prop-2-ynyl-4-piperidyl)-1,3-benzothiazol-6-amine 2-methyl-N-(1-prop-2-ynyl-4-pipe…

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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) 3.17 8.03 -46.21 2 3 1 29 286.424 3 ↓
Mid Mid (pH 6-8) 3.17 5.75 -8.29 1 3 0 28 285.416 3 ↓

Analogs

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Popular Name: 4-[(2-methyl-1,3-benzothiazol-6-yl)amino]piperidine-1-carboxamide 4-[(2-methyl-1,3-benzothiazol-6-…

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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) 2.28 3.24 -15.31 3 5 0 71 290.392 2 ↓

Analogs

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Popular Name: 1-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-1-piperidyl]ethanone 1-[4-[(2-methylsulfanyl-1,3-benz…

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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) 3.37 6.17 -14.28 1 4 0 45 321.471 3 ↓

Analogs

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Popular Name: 2-methylsulfanyl-N-(1-prop-2-ynyl-4-piperidyl)-1,3-benzothiazol-6-amine 2-methylsulfanyl-N-(1-prop-2-yny…

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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) 4.17 8.38 -46.54 2 3 1 29 318.491 4 ↓
Mid Mid (pH 6-8) 4.17 6.11 -7.71 1 3 0 28 317.483 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]piperidine-1-carboxamide 4-[(2-methylsulfanyl-1,3-benzoth…

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) 3.29 3.57 -14.77 3 5 0 71 322.459 3 ↓

Parameters Provided:

ring.id = 554942
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 = 554942 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=554942&filter.purchasability=annotated

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