UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]cyclohexanol (1S,2S)-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) 2.83 7.54 -33.08 2 2 1 25 266.43 5 ↓
Hi High (pH 8-9.5) 2.83 5.9 -2.85 1 2 0 23 265.422 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]cyclohexanol (1S,2R)-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) 2.83 7.46 -30.79 2 2 1 25 266.43 5 ↓
Hi High (pH 8-9.5) 2.83 5.66 -2.84 1 2 0 23 265.422 5 ↓

Analogs

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Popular Name: (1S,2S,4R)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]-4-methyl-cyclohexanol (1S,2S,4R)-2-[[cyclopropyl(3-thi…

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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) 2.84 8.15 -33.76 2 2 1 25 280.457 5 ↓
Hi High (pH 8-9.5) 2.84 6.29 -3.09 1 2 0 23 279.449 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]-4-methyl-cyclohexanol (1S,2S,4S)-2-[[cyclopropyl(3-thi…

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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) 2.84 7.94 -33.31 2 2 1 25 280.457 5 ↓
Hi High (pH 8-9.5) 2.84 6.15 -2.36 1 2 0 23 279.449 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]-4-methyl-cyclohexanol (1R,2S,4R)-2-[[cyclopropyl(3-thi…

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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) 2.84 8.56 -29.58 2 2 1 25 280.457 5 ↓
Hi High (pH 8-9.5) 2.84 6.13 -2.67 1 2 0 23 279.449 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]-4-methyl-cyclohexanol (1R,2S,4S)-2-[[cyclopropyl(3-thi…

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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) 2.84 8.33 -29.55 2 2 1 25 280.457 5 ↓
Hi High (pH 8-9.5) 2.84 5.86 -2.71 1 2 0 23 279.449 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]-4-ethyl-cyclohexanol (1S,2S,4R)-2-[[cyclopropyl(3-thi…

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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) 3.52 8.81 -33.19 2 2 1 25 294.484 6 ↓
Hi High (pH 8-9.5) 3.52 7.02 -2.29 1 2 0 23 293.476 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]-4-ethyl-cyclohexanol (1S,2S,4S)-2-[[cyclopropyl(3-thi…

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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) 3.52 9.04 -28.5 2 2 1 25 294.484 6 ↓
Hi High (pH 8-9.5) 3.52 7.9 -1.62 1 2 0 23 293.476 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]-4-ethyl-cyclohexanol (1R,2S,4R)-2-[[cyclopropyl(3-thi…

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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) 3.52 9.21 -29.72 2 2 1 25 294.484 6 ↓
Hi High (pH 8-9.5) 3.52 6.78 -2.56 1 2 0 23 293.476 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[cyclopropyl(3-thienylmethyl)amino]methyl]-4-ethyl-cyclohexanol (1R,2S,4S)-2-[[cyclopropyl(3-thi…

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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) 3.52 8.46 -34.79 2 2 1 25 294.484 6 ↓
Hi High (pH 8-9.5) 3.52 6.66 -2.4 1 2 0 23 293.476 6 ↓

Analogs

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Popular Name: (1R)-1-cyclohexyl-N-cyclopropyl-N-(3-thienylmethyl)ethane-1,2-diamine (1R)-1-cyclohexyl-N-cyclopropyl-…

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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) 2.78 5.99 -50.02 3 2 1 31 279.473 6 ↓
Mid Mid (pH 6-8) 2.78 8.33 -121.89 4 2 2 32 280.481 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclohexyl-N-cyclopropyl-N-(3-thienylmethyl)ethane-1,2-diamine (1S)-1-cyclohexyl-N-cyclopropyl-…

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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) 2.78 6.85 -46.9 3 2 1 31 279.473 6 ↓
Mid Mid (pH 6-8) 2.78 7.99 -126.72 4 2 2 32 280.481 6 ↓

Analogs

35725023
35725023
35725025
35725025
35725026
35725026
35725028
35725028
35725030
35725030

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[cyclopropyl(3-thienylmethyl)amino]methyl]cyclohexanamine 4-[[cyclopropyl(3-thienylmethyl)…

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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) 1.87 7.61 -92.83 4 2 2 32 266.454 5 ↓
Hi High (pH 8-9.5) 1.87 6.01 -41.74 3 2 1 31 265.446 5 ↓

Parameters Provided:

ring.id = 114308
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 = 114308 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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