UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36162680
36162680

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Popular Name: (2S)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-propan-1-one (2S)-2-amino-1-(1,1-dioxo-1,4-th…

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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) -0.41 1.44 -57.65 3 5 1 82 283.373 3 ↓
Mid Mid (pH 6-8) -0.41 1.12 -15.68 2 5 0 80 282.365 3 ↓

Analogs

36162678
36162678

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Popular Name: (2R)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-propan-1-one (2R)-2-amino-1-(1,1-dioxo-1,4-th…

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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) -0.41 1.52 -57.83 3 5 1 82 283.373 3 ↓
Mid Mid (pH 6-8) -0.41 1.23 -15.06 2 5 0 80 282.365 3 ↓

Analogs

36162697
36162697
44806789
44806789

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Popular Name: (3R)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-propan-1-one (3R)-3-amino-1-(1,1-dioxo-1,4-th…

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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) -1.69 1.85 -56.06 3 5 1 82 283.373 3 ↓
Hi High (pH 8-9.5) -1.69 1.52 -15.19 2 5 0 80 282.365 3 ↓

Analogs

44806789
44806789
36162695
36162695

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Popular Name: (3S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-propan-1-one (3S)-3-amino-1-(1,1-dioxo-1,4-th…

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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) -1.69 1.85 -55.08 3 5 1 82 283.373 3 ↓
Hi High (pH 8-9.5) -1.69 1.49 -15.64 2 5 0 80 282.365 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-aminophenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one 3-(2-aminophenyl)-1-(1,1-dioxo-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) 0.68 2.34 -15.32 2 5 0 80 282.365 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-aminophenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one 3-(3-aminophenyl)-1-(1,1-dioxo-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) 0.30 2.25 -15.93 2 5 0 80 282.365 3 ↓

Analogs

37996334
37996334

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Popular Name: 3-(4-aminophenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one 3-(4-aminophenyl)-1-(1,1-dioxo-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) 0.32 2.26 -15.93 2 5 0 80 282.365 3 ↓

Parameters Provided:

ring.id = 79965
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 = 79965 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=79965&filter.purchasability=annotated

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