UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36160478
36160478
43247622
43247622
43247623
43247623
43247624
43247624
43247625
43247625

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Popular Name: (2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(3-methyl-2-thienyl)ethanamine (2R)-2-(1,1-dioxo-1,4-thiazinan-…

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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) 0.27 0.06 -64.21 3 4 1 65 275.419 3 ↓
Hi High (pH 8-9.5) 0.27 -0.67 -11.28 2 4 0 63 274.411 3 ↓

Analogs

43247622
43247622
43247623
43247623
43247624
43247624
43247625
43247625
43248036
43248036

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Popular Name: (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(3-methyl-2-thienyl)ethanamine (2S)-2-(1,1-dioxo-1,4-thiazinan-…

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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) 0.27 -0.06 -64.82 3 4 1 65 275.419 3 ↓
Hi High (pH 8-9.5) 0.27 -0.49 -11.2 2 4 0 63 274.411 3 ↓

Analogs

36160550
36160550
43240706
43240706
43240709
43240709
43240711
43240711
43240714
43240714

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Popular Name: (2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-thienyl)ethanamine (2R)-2-(1,1-dioxo-1,4-thiazinan-…

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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) -0.11 -0.62 -64.27 3 4 1 65 261.392 3 ↓
Hi High (pH 8-9.5) -0.11 -0.95 -11.03 2 4 0 63 260.384 3 ↓

Analogs

43240706
43240706
43240709
43240709
43240711
43240711
43240714
43240714
36160546
36160546

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Popular Name: (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-thienyl)ethanamine (2S)-2-(1,1-dioxo-1,4-thiazinan-…

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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) -0.11 -0.49 -63.99 3 4 1 65 261.392 3 ↓
Hi High (pH 8-9.5) -0.11 -1.33 -11.09 2 4 0 63 260.384 3 ↓

Analogs

36160912
36160912
38003367
38003367
38003368
38003368
43260600
43260600
43260602
43260602

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Popular Name: (2R)-2-(5-bromo-2-thienyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine (2R)-2-(5-bromo-2-thienyl)-2-(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) 0.82 0.11 -68.56 3 4 1 65 340.288 3 ↓
Hi High (pH 8-9.5) 0.82 -0.22 -11.83 2 4 0 63 339.28 3 ↓

Analogs

38003367
38003367
38003368
38003368
43260600
43260600
43260602
43260602
43260605
43260605

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(5-bromo-2-thienyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine (2S)-2-(5-bromo-2-thienyl)-2-(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) 0.82 0.15 -68.58 3 4 1 65 340.288 3 ↓
Hi High (pH 8-9.5) 0.82 -0.61 -12.03 2 4 0 63 339.28 3 ↓

Analogs

36160964
36160964
43240706
43240706
43240709
43240709
43240711
43240711
43240714
43240714

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Popular Name: (2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(5-methyl-2-thienyl)ethanamine (2R)-2-(1,1-dioxo-1,4-thiazinan-…

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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) 0.11 0.24 -64.17 3 4 1 65 275.419 3 ↓
Hi High (pH 8-9.5) 0.11 -0.5 -11.28 2 4 0 63 274.411 3 ↓

Analogs

43239546
43239546
43239549
43239549
43239550
43239550
43239553
43239553
43240706
43240706

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Popular Name: (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(5-methyl-2-thienyl)ethanamine (2S)-2-(1,1-dioxo-1,4-thiazinan-…

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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) 0.11 0.33 -63.96 3 4 1 65 275.419 3 ↓
Hi High (pH 8-9.5) 0.11 -0.08 -11.19 2 4 0 63 274.411 3 ↓

Analogs

36160973
36160973
43252175
43252175
43252177
43252177
43252178
43252178
43252180
43252180

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Popular Name: (2R)-2-(5-chloro-2-thienyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine (2R)-2-(5-chloro-2-thienyl)-2-(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) 0.69 0.01 -68.45 3 4 1 65 295.837 3 ↓
Hi High (pH 8-9.5) 0.69 -0.69 -11.98 2 4 0 63 294.829 3 ↓

Analogs

43252175
43252175
43252177
43252177
43252178
43252178
43252180
43252180
43252822
43252822

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Popular Name: (2S)-2-(5-chloro-2-thienyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine (2S)-2-(5-chloro-2-thienyl)-2-(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) 0.69 0.06 -68.46 3 4 1 65 295.837 3 ↓
Hi High (pH 8-9.5) 0.69 -0.31 -11.84 2 4 0 63 294.829 3 ↓

Analogs

36161158
36161158
43284999
43284999
43285002
43285002
43285004
43285004
43285006
43285006

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Popular Name: (2R)-2-(4-bromo-2-thienyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine (2R)-2-(4-bromo-2-thienyl)-2-(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) 0.63 -0.01 -66.8 3 4 1 65 340.288 3 ↓
Hi High (pH 8-9.5) 0.63 -0.71 -11.1 2 4 0 63 339.28 3 ↓

Analogs

43284999
43284999
43285002
43285002
43285004
43285004
43285006
43285006
43285905
43285905

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Popular Name: (2S)-2-(4-bromo-2-thienyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine (2S)-2-(4-bromo-2-thienyl)-2-(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) 0.63 0.03 -66.76 3 4 1 65 340.288 3 ↓
Hi High (pH 8-9.5) 0.63 -0.34 -11.15 2 4 0 63 339.28 3 ↓

Parameters Provided:

ring.id = 78095
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 = 78095 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=78095&filter.purchasability=annotated

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