UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1S)-1-cyclopropylethyl]-N-methyl-cyclohex-3-ene-1-carboxamide (1R)-N-[(1S)-1-cyclopropylethyl]…

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) 2.66 7.49 -6.85 0 2 0 20 207.317 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1R)-1-cyclopropylethyl]-N-methyl-cyclohex-3-ene-1-carboxamide (1R)-N-[(1R)-1-cyclopropylethyl]…

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) 2.66 7.55 -7.05 0 2 0 20 207.317 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1S)-1-cyclopropylethyl]-N-methyl-cyclohex-3-ene-1-carboxamide (1S)-N-[(1S)-1-cyclopropylethyl]…

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) 2.66 7.53 -6.01 0 2 0 20 207.317 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1R)-1-cyclopropylethyl]-N-methyl-cyclohex-3-ene-1-carboxamide (1S)-N-[(1R)-1-cyclopropylethyl]…

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) 2.66 7.36 -6.04 0 2 0 20 207.317 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-6-[cyclopropylmethyl(ethyl)carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6R)-6-[cyclopropylmethyl(eth…

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) 1.82 8.54 -50.08 0 4 -1 60 250.318 5 ↓
Lo Low (pH 4.5-6) 1.82 6.53 -8.09 1 4 0 58 251.326 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-6-[cyclopropylmethyl(ethyl)carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6S)-6-[cyclopropylmethyl(eth…

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) 1.82 9.15 -53.91 0 4 -1 60 250.318 5 ↓
Lo Low (pH 4.5-6) 1.82 6.67 -9.33 1 4 0 58 251.326 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6R)-6-[cyclopropylmethyl(ethyl)carbamoyl]cyclohex-3-ene-1-carboxylic (1R,6R)-6-[cyclopropylmethyl(eth…

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) 1.82 8.65 -62.28 0 4 -1 60 250.318 5 ↓
Lo Low (pH 4.5-6) 1.82 7.31 -10.48 1 4 0 58 251.326 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-6-[cyclopropylmethyl(ethyl)carbamoyl]cyclohex-3-ene-1-carboxylic (1R,6S)-6-[cyclopropylmethyl(eth…

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) 1.82 8.88 -46.5 0 4 -1 60 250.318 5 ↓
Lo Low (pH 4.5-6) 1.82 6.68 -7.28 1 4 0 58 251.326 5 ↓

Analogs

36785066
36785066
36785065
36785065
36785064
36785064
36785063
36785063
36133072
36133072

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-6-[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6R)-6-[[(1S)-1-cyclopropylet…

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) 1.76 8.54 -59.49 0 5 -1 70 294.371 7 ↓
Lo Low (pH 4.5-6) 1.76 6.72 -8.84 1 5 0 67 295.379 7 ↓

Analogs

36785066
36785066
36785065
36785065
36785064
36785064
36785063
36785063
36133072
36133072

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-6-[[(1R)-1-cyclopropylethyl]-(2-methoxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6R)-6-[[(1R)-1-cyclopropylet…

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) 1.76 8.73 -59.12 0 5 -1 70 294.371 7 ↓
Lo Low (pH 4.5-6) 1.76 6.89 -9.27 1 5 0 67 295.379 7 ↓

Analogs

36785066
36785066
36785065
36785065
36785064
36785064
36785063
36785063
36133072
36133072

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-6-[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6S)-6-[[(1S)-1-cyclopropylet…

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) 1.76 8.61 -49.39 0 5 -1 70 294.371 7 ↓
Lo Low (pH 4.5-6) 1.76 6.81 -9.26 1 5 0 67 295.379 7 ↓

Analogs

36785066
36785066
36785065
36785065
36785064
36785064
36785063
36785063
36133072
36133072

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-6-[[(1R)-1-cyclopropylethyl]-(2-methoxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6S)-6-[[(1R)-1-cyclopropylet…

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) 1.76 8.73 -51.54 0 5 -1 70 294.371 7 ↓
Lo Low (pH 4.5-6) 1.76 6.95 -10.18 1 5 0 67 295.379 7 ↓

Parameters Provided:

ring.id = 181309
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 = 181309 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=181309&filter.purchasability=annotated

Embed Link to Results