UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl]amino]-4-methyl-phenyl]-[4-(2 [3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,…

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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) 3.06 9.37 -22.75 1 7 0 82 498.674 3 ↓
Mid Mid (pH 6-8) 3.06 9.2 -53.49 2 7 1 83 499.682 3 ↓
Lo Low (pH 4.5-6) 3.06 9.53 -95.27 3 7 2 85 500.69 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl]amino]-4-methyl-phenyl]-[4-(2 [3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,…

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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) 3.06 9.54 -19.63 1 7 0 82 498.674 3 ↓
Mid Mid (pH 6-8) 3.06 9.33 -54.93 2 7 1 83 499.682 3 ↓
Lo Low (pH 4.5-6) 3.06 9.22 -93.62 3 7 2 85 500.69 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl]amino]-4-methyl-phenyl]-[4-(2 [3-[[(3aR,6aS)-5,5-dioxo-3a,4,6,…

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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) 3.06 9.44 -18.64 1 7 0 82 498.674 3 ↓
Mid Mid (pH 6-8) 3.06 9.32 -51.39 2 7 1 83 499.682 3 ↓
Lo Low (pH 4.5-6) 3.06 9.24 -93.84 3 7 2 85 500.69 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl]amino]-4-methyl-phenyl]-[4-(2 [3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,…

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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) 3.06 9.68 -21.25 1 7 0 82 498.674 3 ↓
Mid Mid (pH 6-8) 3.06 9.47 -56.22 2 7 1 83 499.682 3 ↓
Lo Low (pH 4.5-6) 3.06 9.37 -96.02 3 7 2 85 500.69 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl]amino]-4-methyl-phenyl]-[4-(2 [3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,…

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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) 3.09 9.48 -22.66 1 7 0 82 498.674 3 ↓
Mid Mid (pH 6-8) 3.09 9.31 -53.36 2 7 1 83 499.682 3 ↓
Lo Low (pH 4.5-6) 3.09 9.64 -95.06 3 7 2 85 500.69 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl]amino]-4-methyl-phenyl]-[4-(2 [3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,…

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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) 3.09 9.67 -19.54 1 7 0 82 498.674 3 ↓
Mid Mid (pH 6-8) 3.09 9.48 -54.73 2 7 1 83 499.682 3 ↓
Lo Low (pH 4.5-6) 3.09 9.31 -93.56 3 7 2 85 500.69 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl]amino]-4-methyl-phenyl]-[4-(2 [3-[[(3aR,6aS)-5,5-dioxo-3a,4,6,…

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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) 3.09 9.57 -18.58 1 7 0 82 498.674 3 ↓
Mid Mid (pH 6-8) 3.09 9.45 -51.33 2 7 1 83 499.682 3 ↓
Lo Low (pH 4.5-6) 3.09 9.33 -93.67 3 7 2 85 500.69 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl]amino]-4-methyl-phenyl]-[4-(2 [3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,…

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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) 3.09 9.81 -21.19 1 7 0 82 498.674 3 ↓
Mid Mid (pH 6-8) 3.09 9.6 -56.09 2 7 1 83 499.682 3 ↓
Lo Low (pH 4.5-6) 3.09 9.47 -95.92 3 7 2 85 500.69 4 ↓

Parameters Provided:

ring.id = 506958
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 = 506958 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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