UCSF
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Analogs

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Popular Name: (1S,6R)-6-[(3,5-dimethylisoxazol-4-yl)methyl-methyl-carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6R)-6-[(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) 0.83 7.18 -45.56 0 6 -1 86 291.327 4 ↓
Lo Low (pH 4.5-6) 0.83 5.33 -11.46 1 6 0 84 292.335 4 ↓

Analogs

6219769
6219769

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Popular Name: (1S,6S)-6-[(3,5-dimethylisoxazol-4-yl)methyl-methyl-carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6S)-6-[(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) 0.83 7.9 -58.7 0 6 -1 86 291.327 4 ↓
Lo Low (pH 4.5-6) 0.83 5.87 -15.46 1 6 0 84 292.335 4 ↓

Analogs

6219769
6219769

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6R)-6-[(3,5-dimethylisoxazol-4-yl)methyl-methyl-carbamoyl]cyclohex-3-ene-1-carboxylic (1R,6R)-6-[(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) 0.83 7.33 -60.73 0 6 -1 86 291.327 4 ↓
Lo Low (pH 4.5-6) 0.83 5.91 -13.85 1 6 0 84 292.335 4 ↓

Analogs

6219769
6219769

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-6-[(3,5-dimethylisoxazol-4-yl)methyl-methyl-carbamoyl]cyclohex-3-ene-1-carboxylic (1R,6S)-6-[(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) 0.83 7.34 -51.48 0 6 -1 86 291.327 4 ↓
Lo Low (pH 4.5-6) 0.83 5.19 -11.85 1 6 0 84 292.335 4 ↓

Parameters Provided:

ring.id = 581609
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 = 581609 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=581609&filter.purchasability=annotated

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