UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methyl methyl

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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) 3.69 11.39 -16.6 0 5 0 60 398.528 6 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.78 11.08 -20.41 0 6 0 63 427.57 6 ↓

Analogs

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Popular Name: [2-(4-bromophenyl)sulfanyl-3-pyridyl]-(1-piperidyl)methanone [2-(4-bromophenyl)sulfanyl-3-pyr…

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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) 3.81 9.54 -10.7 0 3 0 33 377.307 3 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.53 10.15 -15.77 0 5 0 60 435.343 5 ↓

Analogs

6607298
6607298
22508696
22508696
6784312
6784312

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Popular Name: [(2R)-2-ethyl-1-piperidyl]-[2-(p-tolylsulfanyl)-3-pyridyl]methanone [(2R)-2-ethyl-1-piperidyl]-[2-(p…

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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) 4.31 10.77 -11.62 0 3 0 33 340.492 4 ↓

Analogs

6607298
6607298
22508696
22508696
6784312
6784312

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Popular Name: [(2S)-2-ethyl-1-piperidyl]-[2-(p-tolylsulfanyl)-3-pyridyl]methanone [(2S)-2-ethyl-1-piperidyl]-[2-(p…

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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) 4.31 10.77 -11.87 0 3 0 33 340.492 4 ↓

Analogs

39263932
39263932
3332461
3332461

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Popular Name: [(2R)-2-ethyl-1-piperidyl]-(2-phenylsulfanyl-3-pyridyl)methanone [(2R)-2-ethyl-1-piperidyl]-(2-ph…

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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) 3.86 10.1 -11.61 0 3 0 33 326.465 4 ↓

Analogs

39263932
39263932
3332461
3332461

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-ethyl-1-piperidyl]-(2-phenylsulfanyl-3-pyridyl)methanone [(2S)-2-ethyl-1-piperidyl]-(2-ph…

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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) 3.86 10.1 -11.92 0 3 0 33 326.465 4 ↓

Analogs

4300662
4300662
36022418
36022418

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Popular Name: [2-(2,5-dimethoxyphenyl)sulfanyl-3-pyridyl]-(4-hydroxy-1-piperidyl)methanone [2-(2,5-dimethoxyphenyl)sulfanyl…

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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) 1.16 4.24 -18.42 1 6 0 72 374.462 5 ↓

Analogs

4300662
4300662
36022418
36022418

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Popular Name: [2-(2,5-dimethoxyphenyl)sulfanyl-3-pyridyl]-(4-methyl-1-piperidyl)methanone [2-(2,5-dimethoxyphenyl)sulfanyl…

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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) 3.28 8.17 -16.15 0 5 0 52 372.49 5 ↓

Analogs

4300662
4300662
12899410
12899410

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Popular Name: [2-(2,5-dimethoxyphenyl)sulfanyl-3-pyridyl]-[(2R)-2-ethyl-1-piperidyl]methanone [2-(2,5-dimethoxyphenyl)sulfanyl…

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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) 3.90 8.72 -15.37 0 5 0 52 386.517 6 ↓

Analogs

4300662
4300662
12899410
12899410

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2,5-dimethoxyphenyl)sulfanyl-3-pyridyl]-[(2S)-2-ethyl-1-piperidyl]methanone [2-(2,5-dimethoxyphenyl)sulfanyl…

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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) 3.90 8.74 -15.48 0 5 0 52 386.517 6 ↓

Analogs

57363775
57363775
57363776
57363776

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Popular Name: [(3S)-3-(hydroxymethyl)-1-piperidyl]-[2-(p-tolylsulfanyl)-3-pyridyl]methanone [(3S)-3-(hydroxymethyl)-1-piperi…

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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) 2.68 6.87 -16.6 1 4 0 53 342.464 4 ↓

Analogs

57363775
57363775
57363776
57363776

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Popular Name: [(3R)-3-(hydroxymethyl)-1-piperidyl]-[2-(p-tolylsulfanyl)-3-pyridyl]methanone [(3R)-3-(hydroxymethyl)-1-piperi…

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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) 2.68 6.87 -14.52 1 4 0 53 342.464 4 ↓

Analogs

4300662
4300662
12752456
12752456

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Popular Name: [2-(2,5-dimethoxyphenyl)sulfanyl-3-pyridyl]-[(3S)-3-hydroxy-1-piperidyl]methanone [2-(2,5-dimethoxyphenyl)sulfanyl…

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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) 1.89 4.21 -16.78 1 6 0 72 374.462 5 ↓

Analogs

4300662
4300662
12752456
12752456

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2,5-dimethoxyphenyl)sulfanyl-3-pyridyl]-[(3R)-3-hydroxy-1-piperidyl]methanone [2-(2,5-dimethoxyphenyl)sulfanyl…

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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) 1.89 4.23 -16.45 1 6 0 72 374.462 5 ↓

Parameters Provided:

ring.id = 111871
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 = 111871 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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