UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-methyl-2-[(2S)-2-piperidyl]-1,3-benzothiazole 5-methyl-2-[(2S)-2-piperidyl]-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) 3.18 6.32 -37.89 2 2 1 29 233.36 1 ↓
Hi High (pH 8-9.5) 3.18 5.06 -6 1 2 0 25 232.352 1 ↓

Analogs

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Popular Name: 5-methyl-2-[(2R)-2-piperidyl]-1,3-benzothiazole 5-methyl-2-[(2R)-2-piperidyl]-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) 3.18 6.32 -37.9 2 2 1 29 233.36 1 ↓
Hi High (pH 8-9.5) 3.18 5.06 -6.54 1 2 0 25 232.352 1 ↓

Analogs

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Popular Name: 5-fluoro-2-[(2S)-2-piperidyl]-1,3-benzothiazole 5-fluoro-2-[(2S)-2-piperidyl]-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) 2.89 5.73 -40.49 2 2 1 29 237.323 1 ↓
Hi High (pH 8-9.5) 2.89 4.47 -5.26 1 2 0 25 236.315 1 ↓

Analogs

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Popular Name: 5-fluoro-2-[(2R)-2-piperidyl]-1,3-benzothiazole 5-fluoro-2-[(2R)-2-piperidyl]-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) 2.89 5.73 -40.51 2 2 1 29 237.323 1 ↓
Hi High (pH 8-9.5) 2.89 4.47 -5.88 1 2 0 25 236.315 1 ↓

Analogs

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Popular Name: 5-bromo-2-[(2S)-2-piperidyl]-1,3-benzothiazole 5-bromo-2-[(2S)-2-piperidyl]-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) 3.54 6.26 -39.7 2 2 1 29 298.229 1 ↓
Hi High (pH 8-9.5) 3.54 5.01 -4.69 1 2 0 25 297.221 1 ↓

Analogs

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Popular Name: 5-bromo-2-[(2R)-2-piperidyl]-1,3-benzothiazole 5-bromo-2-[(2R)-2-piperidyl]-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) 3.54 6.26 -39.7 2 2 1 29 298.229 1 ↓
Hi High (pH 8-9.5) 3.54 5.01 -5.26 1 2 0 25 297.221 1 ↓

Analogs

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Popular Name: 7-chloro-2-[(2S)-2-piperidyl]-1,3-benzothiazole 7-chloro-2-[(2S)-2-piperidyl]-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) 3.38 6.14 -36.68 2 2 1 29 253.778 1 ↓
Hi High (pH 8-9.5) 3.38 4.87 -5.88 1 2 0 25 252.77 1 ↓

Analogs

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Popular Name: 7-chloro-2-[(2R)-2-piperidyl]-1,3-benzothiazole 7-chloro-2-[(2R)-2-piperidyl]-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) 3.38 6.14 -36.7 2 2 1 29 253.778 1 ↓
Hi High (pH 8-9.5) 3.38 4.88 -5.27 1 2 0 25 252.77 1 ↓

Analogs

42853368
42853368
42853370
42853370
42853372
42853372
42853373
42853373

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Popular Name: 1-[(2R)-2-(1,3-benzothiazol-2-yl)-1-piperidyl]-2-methylsulfanyl-ethanone 1-[(2R)-2-(1,3-benzothiazol-2-yl…

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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) 2.84 8.27 -15.45 0 3 0 33 306.456 3 ↓

Analogs

42853368
42853368
42853370
42853370
42853372
42853372
42853373
42853373

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(1,3-benzothiazol-2-yl)-1-piperidyl]-2-methylsulfanyl-ethanone 1-[(2S)-2-(1,3-benzothiazol-2-yl…

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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) 2.84 8.23 -15.14 0 3 0 33 306.456 3 ↓

Parameters Provided:

ring.id = 114711
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 = 114711 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=114711&filter.purchasability=annotated

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