UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

525467
525467
525925
525925
2019937
2019937
2019938
2019938
2115536
2115536

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Popular Name: Benaxibine Benaxibine

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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) -0.19 -4.3 -54.21 4 7 -1 122 268.245 3 ↓

Analogs

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Popular Name: (2R,3S,4S,5S,6R)-6-anilino-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic (2R,3S,4S,5S,6R)-6-anilino-3,4,5…

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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) -0.65 -2.59 -46.4 4 7 -1 122 268.245 3 ↓

Analogs

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Popular Name: (2S,3S,4S,5S,6R)-6-anilino-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic (2S,3S,4S,5S,6R)-6-anilino-3,4,5…

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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) -0.65 -2.22 -47.92 4 7 -1 122 268.245 3 ↓

Analogs

4336863
4336863
4336864
4336864

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Popular Name: (2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(3-nitrophenyl)amino]tetrahydropyran-3,4,5-triol (2S,3S,4S,5S,6R)-2-(hydroxymethy…

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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) -0.59 -5.48 -12.78 5 9 0 148 300.267 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(3-nitrophenyl)amino]tetrahydropyran-3,4,5-triol (2R,3S,4S,5S,6R)-2-(hydroxymethy…

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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) -0.59 -5.92 -13.19 5 9 0 148 300.267 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(3-nitrophenyl)amino]tetrahydropyran-3,4,5-triol (2S,3S,4S,5S,6S)-2-(hydroxymethy…

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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) -0.59 -6.27 -11.54 5 9 0 148 300.267 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(3-nitrophenyl)amino]tetrahydropyran-3,4,5-triol (2R,3S,4S,5S,6S)-2-(hydroxymethy…

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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) -0.59 -5.82 -15.27 5 9 0 148 300.267 4 ↓

Analogs

3999703
3999703
3999704
3999704
4798310
4798310

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Popular Name: (2S,3S,4S,5S,6R)-2-methyl-6-[(2-methyl-4-nitro-phenyl)amino]tetrahydropyran-3,4,5-triol (2S,3S,4S,5S,6R)-2-methyl-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) 0.82 -1.55 -9.84 4 8 0 128 298.295 3 ↓

Analogs

3999703
3999703
3999704
3999704
4798310
4798310

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Popular Name: (2R,3S,4S,5S,6R)-2-methyl-6-[(2-methyl-4-nitro-phenyl)amino]tetrahydropyran-3,4,5-triol (2R,3S,4S,5S,6R)-2-methyl-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) 0.82 -2.04 -14.15 4 8 0 128 298.295 3 ↓

Analogs

3999703
3999703
3999704
3999704
4798310
4798310

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5S,6S)-2-methyl-6-[(2-methyl-4-nitro-phenyl)amino]tetrahydropyran-3,4,5-triol (2S,3S,4S,5S,6S)-2-methyl-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) 0.82 -2.32 -9.97 4 8 0 128 298.295 3 ↓

Analogs

3999703
3999703
3999704
3999704
4798310
4798310

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4S,5S,6S)-2-methyl-6-[(2-methyl-4-nitro-phenyl)amino]tetrahydropyran-3,4,5-triol (2R,3S,4S,5S,6S)-2-methyl-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) 0.82 -1.92 -14.05 4 8 0 128 298.295 3 ↓

Analogs

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Popular Name: 4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]benzoic 4-[[(2R,3R,4S,5R,6R)-3,4,5-trihy…

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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) -0.62 -6.95 -57.71 5 8 -1 142 298.271 4 ↓

Analogs

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Popular Name: 4-[[(2S,3R,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]benzenesulfona 4-[[(2S,3R,4R,5S,6S)-2,3,4,5-tet…

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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) -2.41 -12.97 -16.69 8 10 0 183 350.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R,3R,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]benzenesulfona 4-[[(2R,3R,4R,5S,6S)-2,3,4,5-tet…

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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) -2.41 -12.38 -19 8 10 0 183 350.349 4 ↓

Parameters Provided:

ring.id = 57
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 = 57 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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