UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36997087
36997087
36997088
36997088
37100955
37100955
37140593
37140593
37141079
37141079

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Popular Name: 1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-piperidinamine 1-(1,1-dioxidotetrahydro-2H-thio…

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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) -0.60 -1.38 -52.74 3 4 1 65 233.357 1 ↓
Mid Mid (pH 6-8) -0.60 0.63 -51.3 3 4 1 65 233.357 1 ↓
Lo Low (pH 4.5-6) -0.60 0.96 -127.75 4 4 2 66 234.365 1 ↓

Analogs

37786492
37786492

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Popular Name: 1-(1,1-dioxothian-4-yl)-N-methyl-piperidin-4-amine 1-(1,1-dioxothian-4-yl)-N-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) 0.31 0.29 -47.96 2 4 1 54 247.384 2 ↓
Lo Low (pH 4.5-6) 0.31 2.65 -123.63 3 4 2 55 248.392 2 ↓

Analogs

37786492
37786492

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Popular Name: 1-(1,1-dioxothian-4-yl)-N-ethyl-piperidin-4-amine 1-(1,1-dioxothian-4-yl)-N-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) 0.68 1.18 -47 2 4 1 54 261.411 3 ↓
Lo Low (pH 4.5-6) 0.68 3.5 -124.57 3 4 2 55 262.419 3 ↓

Analogs

37786492
37786492

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Popular Name: 1-(1,1-dioxothian-4-yl)-N-propyl-piperidin-4-amine 1-(1,1-dioxothian-4-yl)-N-propyl…

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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) 1.19 1.9 -47.85 2 4 1 54 275.438 4 ↓
Lo Low (pH 4.5-6) 1.19 4.26 -126.62 3 4 2 55 276.446 4 ↓

Analogs

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Popular Name: [4-(4-ethyl-4-methyl-1-piperidyl)-1,1-dioxo-thian-4-yl]methanamine [4-(4-ethyl-4-methyl-1-piperidyl…

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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) 0.90 2.72 -151.47 4 4 2 66 290.473 3 ↓
Hi High (pH 8-9.5) 0.90 0.16 -9.52 2 4 0 63 288.457 3 ↓
Mid Mid (pH 6-8) 0.90 0.99 -62.18 3 4 1 65 289.465 3 ↓

Analogs

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Popular Name: [4-(4,4-diethyl-1-piperidyl)-1,1-dioxo-thian-4-yl]methanamine [4-(4,4-diethyl-1-piperidyl)-1,1…

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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) 1.24 3.18 -153.26 4 4 2 66 304.5 4 ↓
Hi High (pH 8-9.5) 1.24 1.03 -8.8 2 4 0 63 302.484 4 ↓
Mid Mid (pH 6-8) 1.24 2.71 -45.73 3 4 1 65 303.492 4 ↓

Analogs

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Popular Name: (3R,4R)-1-(1,1-dioxothian-4-yl)-4-methyl-piperidin-3-amine (3R,4R)-1-(1,1-dioxothian-4-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) -0.13 -0.15 -53.35 3 4 1 65 247.384 1 ↓
Mid Mid (pH 6-8) -0.13 1.98 -138.2 4 4 2 66 248.392 1 ↓
Lo Low (pH 4.5-6) -0.13 1.6 -48.69 3 4 1 65 247.384 1 ↓

Analogs

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Popular Name: (3R,4S)-1-(1,1-dioxothian-4-yl)-4-methyl-piperidin-3-amine (3R,4S)-1-(1,1-dioxothian-4-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) -0.13 -0.73 -56.13 3 4 1 65 247.384 1 ↓
Mid Mid (pH 6-8) -0.13 1.58 -136.56 4 4 2 66 248.392 1 ↓
Lo Low (pH 4.5-6) -0.13 1.27 -50.62 3 4 1 65 247.384 1 ↓

Analogs

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Popular Name: 2-[1-(1,1-dioxothian-4-yl)-4-piperidyl]ethanamine 2-[1-(1,1-dioxothian-4-yl)-4-pip…

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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) 0.16 2.32 -113.62 4 4 2 66 262.419 3 ↓
Hi High (pH 8-9.5) 0.16 -0.03 -51.89 3 4 1 65 261.411 3 ↓

Analogs

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Popular Name: 2-[1-(1,1-dioxothian-4-yl)-4-piperidyl]-N-methyl-ethanamine 2-[1-(1,1-dioxothian-4-yl)-4-pip…

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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) 1.14 4.2 -109.78 3 4 2 55 276.446 4 ↓
Hi High (pH 8-9.5) 1.14 1.84 -48.09 2 4 1 54 275.438 4 ↓

Analogs

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Popular Name: 2-[(2S)-1-(1,1-dioxothian-4-yl)-2-piperidyl]-N-methyl-ethanamine 2-[(2S)-1-(1,1-dioxothian-4-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) 1.08 1.74 -55.4 2 4 1 54 275.438 4 ↓
Mid Mid (pH 6-8) 1.08 3.8 -126.19 3 4 2 55 276.446 4 ↓

Analogs

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Popular Name: 2-[(2R)-1-(1,1-dioxothian-4-yl)-2-piperidyl]-N-methyl-ethanamine 2-[(2R)-1-(1,1-dioxothian-4-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) 1.08 1.75 -55.42 2 4 1 54 275.438 4 ↓
Mid Mid (pH 6-8) 1.08 3.8 -125.79 3 4 2 55 276.446 4 ↓

Parameters Provided:

ring.id = 89721
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 = 89721 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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