UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

47663770
47663770

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Popular Name: 4-amino-N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-cyclohexanecarboxamide 4-amino-N-[(3,5-dimethylisoxazol…

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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) 0.10 4.09 -55.11 3 5 1 74 266.365 3 ↓

Analogs

41166718
41166718
47644207
47644207
47644209
47644209
47663770
47663770
48165266
48165266

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(3,5-dimethylisoxazol-4-yl)methyl-methyl-carbamoyl]cyclohexanecarboxylic (1S,2R)-2-[(3,5-dimethylisoxazol…

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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) 1.32 7.19 -57.32 0 6 -1 86 293.343 4 ↓
Lo Low (pH 4.5-6) 1.32 5.63 -13.7 1 6 0 84 294.351 4 ↓

Analogs

41166718
41166718
47644207
47644207
47644209
47644209
47663770
47663770
48165266
48165266

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(3,5-dimethylisoxazol-4-yl)methyl-methyl-carbamoyl]cyclohexanecarboxylic (1S,2S)-2-[(3,5-dimethylisoxazol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.32 7.84 -62.16 0 6 -1 86 293.343 4 ↓
Lo Low (pH 4.5-6) 1.32 5.93 -15.85 1 6 0 84 294.351 4 ↓

Analogs

41166718
41166718
47644207
47644207
47644209
47644209
47663770
47663770
48165266
48165266

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(3,5-dimethylisoxazol-4-yl)methyl-methyl-carbamoyl]cyclohexanecarboxylic (1R,2R)-2-[(3,5-dimethylisoxazol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.32 7.39 -60.82 0 6 -1 86 293.343 4 ↓
Lo Low (pH 4.5-6) 1.32 5.81 -13.97 1 6 0 84 294.351 4 ↓

Analogs

41166718
41166718
47644207
47644207
47644209
47644209
47663770
47663770
48165266
48165266

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(3,5-dimethylisoxazol-4-yl)methyl-methyl-carbamoyl]cyclohexanecarboxylic (1R,2S)-2-[(3,5-dimethylisoxazol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.32 7.63 -61.13 0 6 -1 86 293.343 4 ↓
Lo Low (pH 4.5-6) 1.32 5.69 -15.67 1 6 0 84 294.351 4 ↓

Parameters Provided:

ring.id = 121331
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 = 121331 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=121331&filter.purchasability=annotated

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