UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6R)-6-[[(1S)-1-cyclohexyleth…

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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) 2.95 8.11 -43.49 1 4 -1 69 278.372 4 ↓
Lo Low (pH 4.5-6) 2.95 6.37 -6.74 2 4 0 66 279.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-6-[[(1R)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6R)-6-[[(1R)-1-cyclohexyleth…

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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) 2.95 8.08 -44.66 1 4 -1 69 278.372 4 ↓
Lo Low (pH 4.5-6) 2.95 6.36 -6.95 2 4 0 66 279.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6S)-6-[[(1S)-1-cyclohexyleth…

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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) 2.95 8.36 -58.18 1 4 -1 69 278.372 4 ↓
Lo Low (pH 4.5-6) 2.95 7.29 -10.54 2 4 0 66 279.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-6-[[(1R)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6S)-6-[[(1R)-1-cyclohexyleth…

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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) 2.95 8.05 -53.3 1 4 -1 69 278.372 4 ↓
Lo Low (pH 4.5-6) 2.95 6.98 -10.13 2 4 0 66 279.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-6-[[(1S)-1-cyclohexylpropyl]carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6R)-6-[[(1S)-1-cyclohexylpro…

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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) 3.48 9.14 -42.4 1 4 -1 69 292.399 5 ↓
Lo Low (pH 4.5-6) 3.48 7.07 -5.99 2 4 0 66 293.407 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-6-[[(1R)-1-cyclohexylpropyl]carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6R)-6-[[(1R)-1-cyclohexylpro…

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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) 3.48 9.12 -44.7 1 4 -1 69 292.399 5 ↓
Lo Low (pH 4.5-6) 3.48 7.26 -5.74 2 4 0 66 293.407 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-6-[[(1S)-1-cyclohexylpropyl]carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6S)-6-[[(1S)-1-cyclohexylpro…

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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) 3.48 8.95 -54.03 1 4 -1 69 292.399 5 ↓
Lo Low (pH 4.5-6) 3.48 7.77 -9.74 2 4 0 66 293.407 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-6-[[(1R)-1-cyclohexylpropyl]carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6S)-6-[[(1R)-1-cyclohexylpro…

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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) 3.48 9.61 -53.77 1 4 -1 69 292.399 5 ↓
Lo Low (pH 4.5-6) 3.48 7.77 -8.5 2 4 0 66 293.407 5 ↓

Analogs

35161650
35161650
35161647
35161647
35161648
35161648
35161649
35161649
36198470
36198470

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-6-[cyclohexylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6R)-6-[cyclohexylmethyl(meth…

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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) 2.86 9.22 -46.97 0 4 -1 60 278.372 4 ↓
Lo Low (pH 4.5-6) 2.86 7.36 -8.01 1 4 0 58 279.38 4 ↓

Analogs

35161650
35161650
35161647
35161647
35161648
35161648
35161649
35161649
36198470
36198470

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-6-[cyclohexylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6S)-6-[cyclohexylmethyl(meth…

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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) 2.86 10.03 -58.66 0 4 -1 60 278.372 4 ↓
Lo Low (pH 4.5-6) 2.86 8.12 -11.78 1 4 0 58 279.38 4 ↓

Analogs

35161650
35161650
35161647
35161647
35161648
35161648
35161649
35161649
36198470
36198470

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6R)-6-[cyclohexylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic (1R,6R)-6-[cyclohexylmethyl(meth…

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) 2.86 9.34 -62.08 0 4 -1 60 278.372 4 ↓
Lo Low (pH 4.5-6) 2.86 8.05 -11 1 4 0 58 279.38 4 ↓

Analogs

35161650
35161650
35161647
35161647
35161648
35161648
35161649
35161649
36198470
36198470

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-6-[cyclohexylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic (1R,6S)-6-[cyclohexylmethyl(meth…

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) 2.86 9.33 -47.93 0 4 -1 60 278.372 4 ↓
Lo Low (pH 4.5-6) 2.86 7.25 -7.88 1 4 0 58 279.38 4 ↓

Parameters Provided:

ring.id = 38113
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 = 38113 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=38113&filter.purchasability=annotated

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