UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44686110
44686110
44686112
44686112
45650496
45650496
45650498
45650498

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Popular Name: ethyl ethyl

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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) 1.76 5.75 -44.38 2 5 1 49 284.424 6 ↓
Mid Mid (pH 6-8) 1.76 6.45 -35.92 2 5 1 46 284.424 6 ↓
Mid Mid (pH 6-8) 1.76 7.55 -126.01 3 5 2 51 285.432 6 ↓

Analogs

44686110
44686110
44686112
44686112
45650496
45650496
45650498
45650498

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Popular Name: ethyl ethyl

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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) 1.76 4.57 -49.61 2 5 1 49 284.424 6 ↓
Mid Mid (pH 6-8) 1.76 5.77 -39.14 2 5 1 46 284.424 6 ↓
Mid Mid (pH 6-8) 1.76 6.89 -122.71 3 5 2 51 285.432 6 ↓

Analogs

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Popular Name: 2-[4-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-1-piperidyl]-N,N-dimethyl-acetamide 2-[4-[[(2R)-1-ethylpyrrolidin-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) 0.22 6.99 -82.77 3 5 2 41 298.475 6 ↓
Hi High (pH 8-9.5) 0.22 4.76 -37.44 2 5 1 40 297.467 6 ↓

Analogs

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Popular Name: 2-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-1-piperidyl]-N,N-dimethyl-acetamide 2-[4-[[(2S)-1-ethylpyrrolidin-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) 0.22 6.31 -84.92 3 5 2 41 298.475 6 ↓
Hi High (pH 8-9.5) 0.22 4 -37.87 2 5 1 40 297.467 6 ↓

Analogs

44686871
44686871
44686873
44686873

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Popular Name: N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-prop-2-ynyl-piperidin-4-amine N-[[(2R)-1-ethylpyrrolidin-2-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) 1.47 4.92 -36.48 2 3 1 23 250.41 5 ↓
Mid Mid (pH 6-8) 1.47 5.62 -29.92 2 3 1 20 250.41 5 ↓
Mid Mid (pH 6-8) 1.47 7.9 -79.47 3 3 2 21 251.418 5 ↓

Analogs

44686871
44686871
44686873
44686873

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Popular Name: N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-prop-2-ynyl-piperidin-4-amine N-[[(2S)-1-ethylpyrrolidin-2-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) 1.47 4.95 -36.64 2 3 1 23 250.41 5 ↓
Mid Mid (pH 6-8) 1.47 7.84 -79.98 3 3 2 21 251.418 5 ↓
Mid Mid (pH 6-8) 1.47 5.56 -31.35 2 3 1 20 250.41 5 ↓

Analogs

44686881
44686881
44686883
44686883
45692954
45692954
45692957
45692957

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Popular Name: N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine N-[[(2R)-1-ethylpyrrolidin-2-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) 2.99 9.31 -78.52 3 3 2 21 281.488 6 ↓
Hi High (pH 8-9.5) 2.99 7.07 -31.65 2 3 1 20 280.48 6 ↓

Analogs

44686881
44686881
44686883
44686883
45692954
45692954
45692957
45692957

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Popular Name: N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine N-[[(2S)-1-ethylpyrrolidin-2-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) 2.99 8.68 -79.18 3 3 2 21 281.488 6 ↓
Hi High (pH 8-9.5) 2.99 6.35 -32.43 2 3 1 20 280.48 6 ↓

Analogs

44687006
44687006
44687008
44687008

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Popular Name: 4-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]piperidine-1-carboxamide 4-[[(2R)-1-ethylpyrrolidin-2-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) 0.59 2.4 -46.08 4 5 1 66 255.386 4 ↓
Mid Mid (pH 6-8) 0.59 3.11 -38.05 4 5 1 63 255.386 4 ↓
Mid Mid (pH 6-8) 0.59 4.2 -127.29 5 5 2 67 256.394 4 ↓

Analogs

44687006
44687006
44687008
44687008

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Popular Name: 4-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]piperidine-1-carboxamide 4-[[(2S)-1-ethylpyrrolidin-2-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) 0.59 2.43 -45.71 4 5 1 66 255.386 4 ↓
Mid Mid (pH 6-8) 0.59 3.03 -40.03 4 5 1 63 255.386 4 ↓
Mid Mid (pH 6-8) 0.59 4.23 -126.27 5 5 2 67 256.394 4 ↓

Analogs

44687181
44687181
44687184
44687184

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Popular Name: N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine N-[[(2R)-1-ethylpyrrolidin-2-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) 2.24 4.94 -37.79 2 3 1 23 294.385 6 ↓
Hi High (pH 8-9.5) 2.24 3.4 -2.55 1 3 0 19 293.377 6 ↓
Mid Mid (pH 6-8) 2.24 5.64 -30.6 2 3 1 20 294.385 6 ↓

Analogs

44687181
44687181
44687184
44687184

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine N-[[(2S)-1-ethylpyrrolidin-2-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) 2.24 4.97 -37.85 2 3 1 23 294.385 6 ↓
Hi High (pH 8-9.5) 2.24 3.79 -2.58 1 3 0 19 293.377 6 ↓
Mid Mid (pH 6-8) 2.24 5.59 -32.49 2 3 1 20 294.385 6 ↓

Parameters Provided:

ring.id = 548153
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 = 548153 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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