UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1-ethylpyrrolidin-2-yl)methyl](1,3-thiazol-5-ylmethyl)amine [(1-ethylpyrrolidin-2-yl)methyl]…

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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) 1.46 4.6 -31.64 2 3 1 29 226.369 5 ↓
Hi High (pH 8-9.5) 1.46 2.34 -4.14 1 3 0 28 225.361 5 ↓
Lo Low (pH 4.5-6) 1.46 5.86 -116.95 3 3 2 34 227.377 5 ↓

Analogs

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Popular Name: [(1-ethylpyrrolidin-2-yl)methyl](1,3-thiazol-5-ylmethyl)amine [(1-ethylpyrrolidin-2-yl)methyl]…

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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) 1.46 4.52 -33.23 2 3 1 29 226.369 5 ↓
Hi High (pH 8-9.5) 1.46 2.74 -3.63 1 3 0 28 225.361 5 ↓
Lo Low (pH 4.5-6) 1.46 5.89 -116.47 3 3 2 34 227.377 5 ↓

Analogs

44686261
44686261
44686263
44686263

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Popular Name: N,N-diethyl-5-[[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]methyl]thiazol-2-amine N,N-diethyl-5-[[[(2R)-1-ethylpyr…

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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) 2.44 8.23 -31.03 2 4 1 33 297.492 8 ↓
Hi High (pH 8-9.5) 2.44 5.97 -5.31 1 4 0 31 296.484 8 ↓
Lo Low (pH 4.5-6) 2.44 9.49 -114 3 4 2 37 298.5 8 ↓

Analogs

44686261
44686261
44686263
44686263

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Popular Name: N,N-diethyl-5-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]thiazol-2-amine N,N-diethyl-5-[[[(2S)-1-ethylpyr…

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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) 2.44 7.53 -35.46 2 4 1 33 297.492 8 ↓
Hi High (pH 8-9.5) 2.44 5.21 -4.9 1 4 0 31 296.484 8 ↓
Lo Low (pH 4.5-6) 2.44 8.84 -113.02 3 4 2 37 298.5 8 ↓

Analogs

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Popular Name: (1S)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-(4-methylthiazol-5-yl)ethanamine (1S)-N-[[(2R)-1-ethylpyrrolidin-…

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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) 2.24 5.75 -33.34 2 3 1 29 254.423 5 ↓
Hi High (pH 8-9.5) 2.24 3.5 -4.69 1 3 0 28 253.415 5 ↓
Lo Low (pH 4.5-6) 2.24 6.83 -116.4 3 3 2 34 255.431 5 ↓

Analogs

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Popular Name: (1S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-(4-methylthiazol-5-yl)ethanamine (1S)-N-[[(2S)-1-ethylpyrrolidin-…

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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) 2.24 5.07 -37.7 2 3 1 29 254.423 5 ↓
Hi High (pH 8-9.5) 2.24 2.74 -4.38 1 3 0 28 253.415 5 ↓
Lo Low (pH 4.5-6) 2.24 6.19 -115.38 3 3 2 34 255.431 5 ↓

Analogs

44687338
44687338
44687340
44687340
44687343
44687343
44687346
44687346

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Popular Name: (1S)-1-(2-tert-butyl-4-methyl-thiazol-5-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]ethanamine (1S)-1-(2-tert-butyl-4-methyl-th…

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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) 3.68 8.34 -33.07 2 3 1 29 310.531 6 ↓
Hi High (pH 8-9.5) 3.68 6.1 -4.77 1 3 0 28 309.523 6 ↓
Lo Low (pH 4.5-6) 3.68 9.43 -116.6 3 3 2 34 311.539 6 ↓

Analogs

44687338
44687338
44687340
44687340
44687343
44687343
44687346
44687346

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2-tert-butyl-4-methyl-thiazol-5-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]ethanamine (1S)-1-(2-tert-butyl-4-methyl-th…

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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) 3.68 7.66 -37.38 2 3 1 29 310.531 6 ↓
Hi High (pH 8-9.5) 3.68 5.33 -4.37 1 3 0 28 309.523 6 ↓
Lo Low (pH 4.5-6) 3.68 8.78 -115.42 3 3 2 34 311.539 6 ↓

Analogs

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Popular Name: (1R)-1-(2,4-dimethylthiazol-5-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]ethanamine (1R)-1-(2,4-dimethylthiazol-5-yl…

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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) 1.34 3.67 -37.61 3 3 1 42 240.396 4 ↓
Mid Mid (pH 6-8) 1.34 4.76 -121.93 4 3 2 46 241.404 4 ↓

Analogs

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Popular Name: (1S)-1-(2,4-dimethylthiazol-5-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]ethanamine (1S)-1-(2,4-dimethylthiazol-5-yl…

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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) 1.34 3.65 -37.72 3 3 1 42 240.396 4 ↓
Mid Mid (pH 6-8) 1.34 4.78 -121.87 4 3 2 46 241.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,4-dimethylthiazol-5-yl)-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine (1R)-1-(2,4-dimethylthiazol-5-yl…

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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) 1.34 3.63 -41.11 3 3 1 42 240.396 4 ↓
Mid Mid (pH 6-8) 1.34 4.83 -123.1 4 3 2 46 241.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,4-dimethylthiazol-5-yl)-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine (1S)-1-(2,4-dimethylthiazol-5-yl…

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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) 1.34 3.64 -38.43 3 3 1 42 240.396 4 ↓
Mid Mid (pH 6-8) 1.34 4.82 -122.08 4 3 2 46 241.404 4 ↓

Analogs

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Popular Name: 1-(2-methylthiazol-5-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]methanamine 1-(2-methylthiazol-5-yl)-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) 0.56 2.5 -36.27 3 3 1 42 212.342 4 ↓
Mid Mid (pH 6-8) 0.56 3.76 -122.38 4 3 2 46 213.35 4 ↓

Analogs

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Popular Name: 1-(2-methylthiazol-5-yl)-N-[[(2R)-pyrrolidin-2-yl]methyl]methanamine 1-(2-methylthiazol-5-yl)-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) 0.56 2.46 -38.18 3 3 1 42 212.342 4 ↓
Mid Mid (pH 6-8) 0.56 3.82 -122.86 4 3 2 46 213.35 4 ↓

Parameters Provided:

ring.id = 153563
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 = 153563 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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