UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,4R)-2-[[cyclopropyl(2-thienylmethyl)amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[cyclopropyl(2-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) 2.96 10.87 -32.57 1 2 1 22 278.441 5 ↓
Mid Mid (pH 6-8) 2.96 8.77 -4.63 0 2 0 20 277.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopropyl(2-thienylmethyl)amino]methyl]-4-methyl-cyclohexanone (2S,4S)-2-[[cyclopropyl(2-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) 2.96 10.14 -39.24 1 2 1 22 278.441 5 ↓
Mid Mid (pH 6-8) 2.96 8.23 -6.87 0 2 0 20 277.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropyl(2-thienylmethyl)amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[cyclopropyl(2-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) 2.96 10.45 -31.11 1 2 1 22 278.441 5 ↓
Mid Mid (pH 6-8) 2.96 8.79 -6.34 0 2 0 20 277.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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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) 2.96 10.34 -34.69 1 2 1 22 278.441 5 ↓
Mid Mid (pH 6-8) 2.96 8.44 -4.4 0 2 0 20 277.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopropyl(2-thienylmethyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4R)-2-[[cyclopropyl(2-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) 3.65 11.51 -32.86 1 2 1 22 292.468 6 ↓
Mid Mid (pH 6-8) 3.65 9.41 -4.56 0 2 0 20 291.46 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopropyl(2-thienylmethyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4S)-2-[[cyclopropyl(2-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) 3.65 10.78 -39.59 1 2 1 22 292.468 6 ↓
Mid Mid (pH 6-8) 3.65 8.87 -6.81 0 2 0 20 291.46 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropyl(2-thienylmethyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4R)-2-[[cyclopropyl(2-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) 3.65 10.6 -38.29 1 2 1 22 292.468 6 ↓
Mid Mid (pH 6-8) 3.65 8.43 -6.12 0 2 0 20 291.46 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopropyl(2-thienylmethyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4S)-2-[[cyclopropyl(2-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) 3.65 10.98 -35.03 1 2 1 22 292.468 6 ↓
Mid Mid (pH 6-8) 3.65 9.08 -4.29 0 2 0 20 291.46 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopropyl(2-thienylmethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[cyclopropyl(2-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) 4.21 11.96 -33.82 1 2 1 22 306.495 7 ↓
Mid Mid (pH 6-8) 4.21 10.36 -6.18 0 2 0 20 305.487 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopropyl(2-thienylmethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[cyclopropyl(2-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) 4.21 11.91 -37.22 1 2 1 22 306.495 7 ↓
Mid Mid (pH 6-8) 4.21 9.94 -7.02 0 2 0 20 305.487 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropyl(2-thienylmethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[cyclopropyl(2-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) 4.21 11.2 -40.37 1 2 1 22 306.495 7 ↓
Mid Mid (pH 6-8) 4.21 9.69 -6.75 0 2 0 20 305.487 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopropyl(2-thienylmethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[cyclopropyl(2-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) 4.21 12.07 -31.93 1 2 1 22 306.495 7 ↓
Mid Mid (pH 6-8) 4.21 10.4 -6.36 0 2 0 20 305.487 7 ↓

Parameters Provided:

ring.id = 117141
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 = 117141 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=117141&filter.purchasability=annotated

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