UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,4R)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[cyclopropyl(3-thieny…

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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) 2.65 10.59 -32.99 1 2 1 22 278.441 5 ↓
Hi High (pH 8-9.5) 2.65 8.98 -5.38 0 2 0 20 277.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]-4-methyl-cyclohexanone (2S,4S)-2-[[cyclopropyl(3-thieny…

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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) 2.65 10.18 -35.87 1 2 1 22 278.441 5 ↓
Hi High (pH 8-9.5) 2.65 8.25 -5.82 0 2 0 20 277.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[cyclopropyl(3-thieny…

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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) 2.65 10.16 -32.14 1 2 1 22 278.441 5 ↓
Hi High (pH 8-9.5) 2.65 8.59 -5.67 0 2 0 20 277.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]-4-methyl-cyclohexanone (2R,4S)-2-[[cyclopropyl(3-thieny…

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) 2.65 10.17 -35.9 1 2 1 22 278.441 5 ↓
Hi High (pH 8-9.5) 2.65 8.27 -4.38 0 2 0 20 277.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4R)-2-[[cyclopropyl(3-thieny…

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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) 3.34 11.18 -34.05 1 2 1 22 292.468 6 ↓
Hi High (pH 8-9.5) 3.34 9.07 -4.7 0 2 0 20 291.46 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4S)-2-[[cyclopropyl(3-thieny…

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) 3.34 10.82 -36.18 1 2 1 22 292.468 6 ↓
Hi High (pH 8-9.5) 3.34 8.89 -5.7 0 2 0 20 291.46 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4R)-2-[[cyclopropyl(3-thieny…

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) 3.34 10.1 -39.49 1 2 1 22 292.468 6 ↓
Hi High (pH 8-9.5) 3.34 8.73 -6.2 0 2 0 20 291.46 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4S)-2-[[cyclopropyl(3-thieny…

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) 3.34 10.81 -36.3 1 2 1 22 292.468 6 ↓
Hi High (pH 8-9.5) 3.34 8.91 -4.29 0 2 0 20 291.46 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[cyclopropyl(3-thieny…

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) 3.90 11.99 -33.44 1 2 1 22 306.495 7 ↓
Hi High (pH 8-9.5) 3.90 10.37 -5.32 0 2 0 20 305.487 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[cyclopropyl(3-thieny…

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) 3.90 11.58 -38.03 1 2 1 22 306.495 7 ↓
Hi High (pH 8-9.5) 3.90 9.15 -6.4 0 2 0 20 305.487 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[cyclopropyl(3-thieny…

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) 3.90 11.19 -39.91 1 2 1 22 306.495 7 ↓
Hi High (pH 8-9.5) 3.90 9.09 -5.12 0 2 0 20 305.487 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[cyclopropyl(3-thieny…

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) 3.90 11.56 -36.54 1 2 1 22 306.495 7 ↓
Hi High (pH 8-9.5) 3.90 9.66 -4.33 0 2 0 20 305.487 7 ↓

Parameters Provided:

ring.id = 116800
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 = 116800 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=116800&filter.purchasability=annotated

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