UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36170654
36170654
36170655
36170655
42461759
42461759
42461761
42461761
45666237
45666237

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Popular Name: [(3R)-3-(4-methylpiperazin-1-yl)tetrahydrothiophen-3-yl]methanamine [(3R)-3-(4-methylpiperazin-1-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) -0.25 2.65 -104.63 4 3 2 35 217.382 2 ↓
Mid Mid (pH 6-8) -0.25 0.18 -49.72 3 3 1 34 216.374 2 ↓

Analogs

36170654
36170654
36170655
36170655
42461759
42461759
42461761
42461761
45666237
45666237

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(4-methylpiperazin-1-yl)tetrahydrothiophen-3-yl]methanamine [(3S)-3-(4-methylpiperazin-1-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) -0.25 2.67 -105.65 4 3 2 35 217.382 2 ↓
Mid Mid (pH 6-8) -0.25 0.21 -47.92 3 3 1 34 216.374 2 ↓

Analogs

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Popular Name: [(3S)-3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]tetrahydrothiophen-3-yl]methanamine [(3S)-3-[4-[(1R)-1-methylpropyl]…

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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) 0.96 4.58 -103.93 4 3 2 35 259.463 4 ↓
Hi High (pH 8-9.5) 0.96 2.7 -46.64 3 3 1 34 258.455 4 ↓
Hi High (pH 8-9.5) 0.96 2.38 -1.66 2 3 0 32 257.447 4 ↓

Analogs

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Popular Name: [(3S)-3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]tetrahydrothiophen-3-yl]methanamine [(3S)-3-[4-[(1S)-1-methylpropyl]…

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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) 0.96 4.57 -103.46 4 3 2 35 259.463 4 ↓
Hi High (pH 8-9.5) 0.96 2.24 -1.72 2 3 0 32 257.447 4 ↓
Hi High (pH 8-9.5) 0.96 2.62 -46.75 3 3 1 34 258.455 4 ↓

Analogs

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Popular Name: [(3R)-3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]tetrahydrothiophen-3-yl]methanamine [(3R)-3-[4-[(1R)-1-methylpropyl]…

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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) 0.96 4.28 -104.3 4 3 2 35 259.463 4 ↓
Hi High (pH 8-9.5) 0.96 2.44 -47.96 3 3 1 34 258.455 4 ↓
Hi High (pH 8-9.5) 0.96 2.11 -1.61 2 3 0 32 257.447 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]tetrahydrothiophen-3-yl]methanamine [(3R)-3-[4-[(1S)-1-methylpropyl]…

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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) 0.96 4.4 -104.31 4 3 2 35 259.463 4 ↓
Hi High (pH 8-9.5) 0.96 2.11 -1.61 2 3 0 32 257.447 4 ↓
Hi High (pH 8-9.5) 0.96 2.48 -48.04 3 3 1 34 258.455 4 ↓

Analogs

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Popular Name: [(3S)-3-(4-isobutylpiperazin-1-yl)tetrahydrothiophen-3-yl]methanamine [(3S)-3-(4-isobutylpiperazin-1-y…

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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) 0.88 4.88 -106.08 4 3 2 35 259.463 4 ↓
Hi High (pH 8-9.5) 0.88 2.11 -1.93 2 3 0 32 257.447 4 ↓
Hi High (pH 8-9.5) 0.88 4.53 -36.38 3 3 1 34 258.455 4 ↓

Analogs

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Popular Name: [(3R)-3-(4-isobutylpiperazin-1-yl)tetrahydrothiophen-3-yl]methanamine [(3R)-3-(4-isobutylpiperazin-1-y…

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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) 0.88 4.63 -106.33 4 3 2 35 259.463 4 ↓
Hi High (pH 8-9.5) 0.88 1.87 -2.33 2 3 0 32 257.447 4 ↓
Hi High (pH 8-9.5) 0.88 2.76 -47.96 3 3 1 34 258.455 4 ↓

Analogs

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Popular Name: [(3R)-3-piperazin-1-yltetrahydrothiophen-3-yl]methanol [(3R)-3-piperazin-1-yltetrahydro…

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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) -0.28 -0.73 -41.5 3 3 1 40 203.331 2 ↓

Analogs

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Popular Name: [(3S)-3-piperazin-1-yltetrahydrothiophen-3-yl]methanol [(3S)-3-piperazin-1-yltetrahydro…

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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) -0.28 -0.6 -44.46 3 3 1 40 203.331 2 ↓

Analogs

19435545
19435545
19435547
19435547
19471559
19471559

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Popular Name: [(3S)-3-(4-tert-butylpiperazin-1-yl)tetrahydrothiophen-3-yl]methanamine [(3S)-3-(4-tert-butylpiperazin-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) 0.94 4.2 -102.83 4 3 2 35 259.463 3 ↓
Hi High (pH 8-9.5) 0.94 2.06 -46.8 3 3 1 34 258.455 3 ↓

Analogs

19435545
19435545
19435547
19435547
19471559
19471559

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(4-tert-butylpiperazin-1-yl)tetrahydrothiophen-3-yl]methanamine [(3R)-3-(4-tert-butylpiperazin-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) 0.94 3.92 -102.93 4 3 2 35 259.463 3 ↓
Hi High (pH 8-9.5) 0.94 1.79 -48.16 3 3 1 34 258.455 3 ↓

Parameters Provided:

ring.id = 47286
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 = 47286 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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