UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43423929
43423929
43423930
43423930
43423931
43423931
43423932
43423932

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Popular Name: (1S)-N-[[(2S)-tetrahydropyran-2-yl]methyl]-1-(2-thienyl)butan-1-amine (1S)-N-[[(2S)-tetrahydropyran-2-…

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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) 3.90 7.67 -32.35 2 2 1 26 254.419 6 ↓
Hi High (pH 8-9.5) 3.90 6.56 -2.35 1 2 0 21 253.411 6 ↓

Analogs

43423929
43423929
43423930
43423930
43423931
43423931
43423932
43423932

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[[(2S)-tetrahydropyran-2-yl]methyl]-1-(2-thienyl)butan-1-amine (1R)-N-[[(2S)-tetrahydropyran-2-…

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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) 3.90 7.66 -35.09 2 2 1 26 254.419 6 ↓
Hi High (pH 8-9.5) 3.90 6.39 -3.87 1 2 0 21 253.411 6 ↓

Analogs

43423929
43423929
43423930
43423930
43423931
43423931
43423932
43423932

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[[(2R)-tetrahydropyran-2-yl]methyl]-1-(2-thienyl)butan-1-amine (1S)-N-[[(2R)-tetrahydropyran-2-…

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) 3.90 7.69 -34.78 2 2 1 26 254.419 6 ↓
Hi High (pH 8-9.5) 3.90 6.68 -2.57 1 2 0 21 253.411 6 ↓

Analogs

43423929
43423929
43423930
43423930
43423931
43423931
43423932
43423932

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[[(2R)-tetrahydropyran-2-yl]methyl]-1-(2-thienyl)butan-1-amine (1R)-N-[[(2R)-tetrahydropyran-2-…

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 7.69 -32.1 2 2 1 26 254.419 6 ↓
Hi High (pH 8-9.5) 3.90 6.49 -2.27 1 2 0 21 253.411 6 ↓

Analogs

42254238
42254238

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Popular Name: 1-(5-ethyl-2-thienyl)-N-[[(2S)-tetrahydropyran-2-yl]methyl]methanamine 1-(5-ethyl-2-thienyl)-N-[[(2S)-t…

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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) 3.07 7.16 -37.79 2 2 1 26 240.392 5 ↓
Hi High (pH 8-9.5) 3.07 5.74 -4 1 2 0 21 239.384 5 ↓

Analogs

42254235
42254235

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Popular Name: 1-(5-ethyl-2-thienyl)-N-[[(2R)-tetrahydropyran-2-yl]methyl]methanamine 1-(5-ethyl-2-thienyl)-N-[[(2R)-t…

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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) 3.07 7.19 -36.97 2 2 1 26 240.392 5 ↓
Hi High (pH 8-9.5) 3.07 5.84 -2.93 1 2 0 21 239.384 5 ↓

Analogs

42254254
42254254

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Popular Name: 1-(5-methyl-2-thienyl)-N-[[(2S)-tetrahydropyran-2-yl]methyl]methanamine 1-(5-methyl-2-thienyl)-N-[[(2S)-…

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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) 2.50 6.37 -37.78 2 2 1 26 226.365 4 ↓
Hi High (pH 8-9.5) 2.50 4.94 -4.24 1 2 0 21 225.357 4 ↓

Analogs

42254250
42254250

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Popular Name: 1-(5-methyl-2-thienyl)-N-[[(2R)-tetrahydropyran-2-yl]methyl]methanamine 1-(5-methyl-2-thienyl)-N-[[(2R)-…

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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) 2.50 6.4 -36.93 2 2 1 26 226.365 4 ↓
Hi High (pH 8-9.5) 2.50 5.05 -3.14 1 2 0 21 225.357 4 ↓

Analogs

43675458
43675458
43675461
43675461
47752458
47752458
47752460
47752460
53391789
53391789

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Popular Name: 1-(4-bromo-2-thienyl)-N-[[(2S)-tetrahydropyran-2-yl]methyl]methanamine 1-(4-bromo-2-thienyl)-N-[[(2S)-t…

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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) 3.01 6.15 -40.49 2 2 1 26 291.234 4 ↓
Mid Mid (pH 6-8) 3.01 4.72 -3.25 1 2 0 21 290.226 4 ↓

Analogs

43675458
43675458
43675461
43675461
47752458
47752458
47752460
47752460
53391789
53391789

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromo-2-thienyl)-N-[[(2R)-tetrahydropyran-2-yl]methyl]methanamine 1-(4-bromo-2-thienyl)-N-[[(2R)-t…

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) 3.01 6.18 -40.21 2 2 1 26 291.234 4 ↓
Mid Mid (pH 6-8) 3.01 4.83 -2.55 1 2 0 21 290.226 4 ↓

Parameters Provided:

ring.id = 58894
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 = 58894 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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