UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44659530
44659530

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Popular Name: N-(cyclobutylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine N-(cyclobutylmethyl)-5-(trifluor…

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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) 4.27 8.01 -5.67 1 2 0 25 286.322 4 ↓

Analogs

44659540
44659540

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Popular Name: 7-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine 7-chloro-N-(cyclobutylmethyl)-1,…

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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) 4.03 7.61 -6.01 1 2 0 25 252.77 3 ↓

Analogs

44659538
44659538

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Popular Name: 5-bromo-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine 5-bromo-N-(cyclobutylmethyl)-1,3…

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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) 4.18 7.64 -5.32 1 2 0 25 297.221 3 ↓

Analogs

44659536
44659536

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Popular Name: N-(cyclobutylmethyl)-5-fluoro-1,3-benzothiazol-2-amine N-(cyclobutylmethyl)-5-fluoro-1,…

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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) 3.54 7.09 -5.83 1 2 0 25 236.315 3 ↓

Analogs

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Popular Name: N-(cyclobutylmethyl)-5-methyl-1,3-benzothiazol-2-amine N-(cyclobutylmethyl)-5-methyl-1,…

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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) 3.82 7.69 -6.52 1 2 0 25 232.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine 5-chloro-N-(cyclobutylmethyl)-1,…

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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) 4.05 7.53 -5.37 1 2 0 25 252.77 3 ↓

Parameters Provided:

ring.id = 543926
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 = 543926 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=543926&filter.purchasability=annotated

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