UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37834038
37834038
37834039
37834039
37835818
37835818
37835819
37835819

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5S,6R)-6-[methyl-(4-methylcyclohexyl)carbamoyl]bicyclo[2.2.1]hept-2-ene-5-carboxylic (1S,4R,5S,6R)-6-[methyl-(4-methy…

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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) 2.58 9.85 -53.64 0 4 -1 60 290.383 3 ↓
Lo Low (pH 4.5-6) 2.58 7.24 -8.66 1 4 0 58 291.391 3 ↓

Analogs

37834038
37834038
37834039
37834039
37835818
37835818
37835819
37835819
35765691
35765691

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5S,6S)-6-[methyl-(4-methylcyclohexyl)carbamoyl]bicyclo[2.2.1]hept-2-ene-5-carboxylic (1S,4R,5S,6S)-6-[methyl-(4-methy…

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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) 2.58 9.54 -49.07 0 4 -1 60 290.383 3 ↓
Lo Low (pH 4.5-6) 2.58 7.36 -7.21 1 4 0 58 291.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4R,5R)-N-cyclohexyl-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-2-ene-5-carboxamide (1R,4R,5R)-N-cyclohexyl-N-(2-hyd…

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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) 2.83 6.11 -9.33 1 3 0 41 263.381 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4R,5S)-N-cyclohexyl-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-2-ene-5-carboxamide (1R,4R,5S)-N-cyclohexyl-N-(2-hyd…

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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) 2.83 7.07 -8.2 1 3 0 41 263.381 4 ↓

Parameters Provided:

ring.id = 66194
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 = 66194 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=66194&filter.purchasability=annotated

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