UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R,3R)-1-methyl-2-(1-methylindolin-5-yl)piperidin-3-amine (2R,3R)-1-methyl-2-(1-methylindo…

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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) 1.26 5.19 -36.5 3 3 1 34 246.378 1 ↓
Lo Low (pH 4.5-6) 1.26 6.98 -110.79 4 3 2 35 247.386 1 ↓
Lo Low (pH 4.5-6) 1.26 6.76 -32.7 3 3 1 34 246.378 1 ↓

Analogs

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Popular Name: (2S,3R)-1-methyl-2-(1-methylindolin-5-yl)piperidin-3-amine (2S,3R)-1-methyl-2-(1-methylindo…

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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) 1.26 4.49 -40.29 3 3 1 34 246.378 1 ↓
Lo Low (pH 4.5-6) 1.26 6.51 -108.43 4 3 2 35 247.386 1 ↓
Lo Low (pH 4.5-6) 1.26 6.2 -33.34 3 3 1 34 246.378 1 ↓

Analogs

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Popular Name: (2S,3S)-1-ethyl-2-(1-methylindolin-5-yl)piperidin-3-amine (2S,3S)-1-ethyl-2-(1-methylindol…

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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) 1.64 5.94 -36.57 3 3 1 34 260.405 2 ↓
Lo Low (pH 4.5-6) 1.64 7.62 -109.73 4 3 2 35 261.413 2 ↓
Lo Low (pH 4.5-6) 1.64 7.25 -27.93 3 3 1 34 260.405 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-ethyl-2-(1-methylindolin-5-yl)piperidin-3-amine (2S,3R)-1-ethyl-2-(1-methylindol…

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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) 1.64 5.27 -40.36 3 3 1 34 260.405 2 ↓
Lo Low (pH 4.5-6) 1.64 7.17 -108.18 4 3 2 35 261.413 2 ↓
Lo Low (pH 4.5-6) 1.64 6.86 -31.49 3 3 1 34 260.405 2 ↓

Analogs

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Popular Name: (2S,3S)-2-(1-methylindolin-5-yl)-1-propyl-piperidin-3-amine (2S,3S)-2-(1-methylindolin-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) 2.14 6.69 -36.88 3 3 1 34 274.432 3 ↓
Lo Low (pH 4.5-6) 2.14 8.35 -111.48 4 3 2 35 275.44 3 ↓
Lo Low (pH 4.5-6) 2.14 8 -28.29 3 3 1 34 274.432 3 ↓

Analogs

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Popular Name: (2S,3R)-2-(1-methylindolin-5-yl)-1-propyl-piperidin-3-amine (2S,3R)-2-(1-methylindolin-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) 2.14 6.01 -40.43 3 3 1 34 274.432 3 ↓
Lo Low (pH 4.5-6) 2.14 7.91 -109.75 4 3 2 35 275.44 3 ↓
Lo Low (pH 4.5-6) 2.14 7.6 -31.96 3 3 1 34 274.432 3 ↓

Analogs

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Popular Name: (2S,3S)-1-isopropyl-2-(1-methylindolin-5-yl)piperidin-3-amine (2S,3S)-1-isopropyl-2-(1-methyli…

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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) 1.93 7.52 -26.64 3 3 1 34 274.432 2 ↓
Lo Low (pH 4.5-6) 1.93 7.89 -108.93 4 3 2 35 275.44 2 ↓

Analogs

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Popular Name: (2S,3R)-1-isopropyl-2-(1-methylindolin-5-yl)piperidin-3-amine (2S,3R)-1-isopropyl-2-(1-methyli…

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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) 1.93 7.13 -30.21 3 3 1 34 274.432 2 ↓
Lo Low (pH 4.5-6) 1.93 7.43 -106.7 4 3 2 35 275.44 2 ↓

Analogs

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Popular Name: (2S,3S)-1-tert-butyl-2-(1-methylindolin-5-yl)piperidin-3-amine (2S,3S)-1-tert-butyl-2-(1-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) 2.45 7.41 -25.95 3 3 1 34 288.459 2 ↓
Lo Low (pH 4.5-6) 2.45 7.79 -108.47 4 3 2 35 289.467 2 ↓

Analogs

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Popular Name: (2S,3R)-1-tert-butyl-2-(1-methylindolin-5-yl)piperidin-3-amine (2S,3R)-1-tert-butyl-2-(1-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) 2.45 6.88 -29.34 3 3 1 34 288.459 2 ↓
Lo Low (pH 4.5-6) 2.45 7.16 -106.15 4 3 2 35 289.467 2 ↓

Analogs

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Popular Name: (2S,3S)-1-isobutyl-2-(1-methylindolin-5-yl)piperidin-3-amine (2S,3S)-1-isobutyl-2-(1-methylin…

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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) 2.38 8.68 -27.85 3 3 1 34 288.459 3 ↓
Lo Low (pH 4.5-6) 2.38 9.04 -111.08 4 3 2 35 289.467 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-isobutyl-2-(1-methylindolin-5-yl)piperidin-3-amine (2S,3R)-1-isobutyl-2-(1-methylin…

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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) 2.38 8.28 -31.37 3 3 1 34 288.459 3 ↓
Lo Low (pH 4.5-6) 2.38 8.59 -110.08 4 3 2 35 289.467 3 ↓

Analogs

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Popular Name: (2R,3R)-1-(2-methoxyethyl)-2-(1-methylindolin-5-yl)piperidin-3-amine (2R,3R)-1-(2-methoxyethyl)-2-(1-…

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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) 1.25 5.45 -37.45 3 4 1 43 290.431 4 ↓
Lo Low (pH 4.5-6) 1.25 6.06 -90.09 4 4 2 45 291.439 4 ↓

Analogs

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Popular Name: (2S,3R)-1-(2-methoxyethyl)-2-(1-methylindolin-5-yl)piperidin-3-amine (2S,3R)-1-(2-methoxyethyl)-2-(1-…

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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) 1.25 4.36 -41.88 3 4 1 43 290.431 4 ↓
Lo Low (pH 4.5-6) 1.25 4.97 -91.24 4 4 2 45 291.439 4 ↓

Parameters Provided:

ring.id = 532130
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 = 532130 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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