UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5215359
5215359
5217408
5217408

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Popular Name: 2-(4-aminocyclohexyl)-1$l^{6},2-thiazolidine-1,1-dione 2-(4-aminocyclohexyl)-1$l^{6},2-…

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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) -0.36 0.11 -55.74 3 4 1 65 219.33 1 ↓

Analogs

5215359
5215359
5217408
5217408

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Popular Name: 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methyl-cyclohexanamine 4-(1,1-dioxo-1,2-thiazolidin-2-y…

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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) 0.55 1.79 -50.7 2 4 1 54 233.357 2 ↓

Analogs

5215359
5215359
5217408
5217408

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-ethyl-cyclohexanamine 4-(1,1-dioxo-1,2-thiazolidin-2-y…

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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) 0.93 2.72 -47.73 2 4 1 54 247.384 3 ↓

Analogs

5215359
5215359
5217408
5217408

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-propyl-cyclohexanamine 4-(1,1-dioxo-1,2-thiazolidin-2-y…

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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) 1.43 3.49 -48.63 2 4 1 54 261.411 4 ↓

Analogs

21953145
21953145
21953143
21953143

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Popular Name: 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methyl-cyclohexanecarboxylic 1-(1,1-dioxo-1,2-thiazolidin-2-y…

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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 4.93 -62.87 0 5 -1 78 260.335 2 ↓

Analogs

21953145
21953145
21953143
21953143

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Popular Name: (1R,3R)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-cyclohexanecarboxylic (1R,3R)-1-(1,1-dioxo-1,2-thiazol…

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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 4.92 -62.93 0 5 -1 78 260.335 2 ↓

Analogs

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Popular Name: (1R,3S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-cyclohexanecarboxylic (1R,3S)-1-(1,1-dioxo-1,2-thiazol…

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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 4.77 -64.52 0 5 -1 78 260.335 2 ↓

Analogs

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Popular Name: (1S,3R)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-cyclohexanecarboxylic (1S,3R)-1-(1,1-dioxo-1,2-thiazol…

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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 4.91 -63.41 0 5 -1 78 260.335 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-cyclohexanecarboxylic (1S,3S)-1-(1,1-dioxo-1,2-thiazol…

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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 4.9 -63.48 0 5 -1 78 260.335 2 ↓

Analogs

21953145
21953145
21953143
21953143

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-cyclohexanecarboxylic 1-(1,1-dioxo-1,2-thiazolidin-2-y…

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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) -0.45 5.57 -62.79 0 5 -1 78 274.362 3 ↓

Parameters Provided:

ring.id = 123689
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 = 123689 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=123689&filter.purchasability=annotated

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