UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-(cyclopropylmethyl)-1,1-dioxo-N-propyl-thian-3-amine (3S)-3-(aminomethyl)-N-(cyclopro…

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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) 0.76 1.62 -50.75 3 4 1 65 275.438 6 ↓
Mid Mid (pH 6-8) 0.76 3.25 -133.77 4 4 2 66 276.446 6 ↓
Mid Mid (pH 6-8) 0.76 0.66 -8.63 2 4 0 63 274.43 6 ↓

Analogs

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Popular Name: (3R)-3-(aminomethyl)-N-(cyclopropylmethyl)-1,1-dioxo-N-propyl-thian-3-amine (3R)-3-(aminomethyl)-N-(cyclopro…

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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) 0.76 1.66 -51.28 3 4 1 65 275.438 6 ↓
Mid Mid (pH 6-8) 0.76 1.17 -9.02 2 4 0 63 274.43 6 ↓
Mid Mid (pH 6-8) 0.76 2.87 -42.61 3 4 1 65 275.438 6 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-(cyclopropylmethyl)-N-isopropyl-1,1-dioxo-thian-3-amine (3S)-3-(aminomethyl)-N-(cyclopro…

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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) 0.55 1.21 -45.66 3 4 1 65 275.438 5 ↓
Mid Mid (pH 6-8) 0.55 2.67 -125.43 4 4 2 66 276.446 5 ↓
Mid Mid (pH 6-8) 0.55 0.44 -9.12 2 4 0 63 274.43 5 ↓

Analogs

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Popular Name: (3R)-3-(aminomethyl)-N-(cyclopropylmethyl)-N-isopropyl-1,1-dioxo-thian-3-amine (3R)-3-(aminomethyl)-N-(cyclopro…

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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) 0.55 0.52 -46.14 3 4 1 65 275.438 5 ↓
Mid Mid (pH 6-8) 0.55 2.48 -127.34 4 4 2 66 276.446 5 ↓
Mid Mid (pH 6-8) 0.55 0.22 -9.76 2 4 0 63 274.43 5 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-[(1S)-1-cyclopropylethyl]-N-(2-methoxyethyl)-1,1-dioxo-thian-3-amine (3S)-3-(aminomethyl)-N-[(1S)-1-c…

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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) 0.19 -0.06 -48.91 3 5 1 74 305.464 7 ↓
Hi High (pH 8-9.5) 0.19 -0.76 -10.71 2 5 0 73 304.456 7 ↓
Lo Low (pH 4.5-6) 0.19 1.59 -120.83 4 5 2 75 306.472 7 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-[(1R)-1-cyclopropylethyl]-N-(2-methoxyethyl)-1,1-dioxo-thian-3-amine (3S)-3-(aminomethyl)-N-[(1R)-1-c…

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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) 0.19 0.74 -45.92 3 5 1 74 305.464 7 ↓
Hi High (pH 8-9.5) 0.19 0.34 -9.51 2 5 0 73 304.456 7 ↓
Lo Low (pH 4.5-6) 0.19 1.99 -121.83 4 5 2 75 306.472 7 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-methyl-N-[[(1S,2R)-2-methylcyclopropyl]methyl]-1,1-dioxo-thian-3-amine (3S)-3-(aminomethyl)-N-methyl-N-…

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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) 0.49 0.7 -45.36 3 4 1 65 261.411 4 ↓
Mid Mid (pH 6-8) 0.49 -0.08 -9.26 2 4 0 63 260.403 4 ↓
Mid Mid (pH 6-8) 0.49 2.24 -46.83 3 4 1 65 261.411 4 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-methyl-N-[[(1S,2S)-2-methylcyclopropyl]methyl]-1,1-dioxo-thian-3-amine (3S)-3-(aminomethyl)-N-methyl-N-…

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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) 0.49 0.78 -50.52 3 4 1 65 261.411 4 ↓
Mid Mid (pH 6-8) 0.49 2.22 -44.15 3 4 1 65 261.411 4 ↓
Mid Mid (pH 6-8) 0.49 0.53 -8.75 2 4 0 63 260.403 4 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-methyl-N-[[(1R,2R)-2-methylcyclopropyl]methyl]-1,1-dioxo-thian-3-amine (3S)-3-(aminomethyl)-N-methyl-N-…

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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) 0.49 0.81 -45.43 3 4 1 65 261.411 4 ↓
Mid Mid (pH 6-8) 0.49 2.34 -46.98 3 4 1 65 261.411 4 ↓
Mid Mid (pH 6-8) 0.49 0.02 -9.14 2 4 0 63 260.403 4 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-methyl-N-[[(1R,2S)-2-methylcyclopropyl]methyl]-1,1-dioxo-thian-3-amine (3S)-3-(aminomethyl)-N-methyl-N-…

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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) 0.49 0.7 -50.17 3 4 1 65 261.411 4 ↓
Mid Mid (pH 6-8) 0.49 2.11 -44.28 3 4 1 65 261.411 4 ↓
Mid Mid (pH 6-8) 0.49 0.43 -8.79 2 4 0 63 260.403 4 ↓

Analogs

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Popular Name: methyl 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) 0.69 2.38 -12.13 1 5 0 72 261.343 5 ↓
Lo Low (pH 4.5-6) 0.69 3.47 -40.93 2 5 1 77 262.351 5 ↓

Analogs

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Popular Name: methyl 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) 0.69 2.95 -12.4 1 5 0 72 261.343 5 ↓
Lo Low (pH 4.5-6) 0.69 3.53 -41.85 2 5 1 77 262.351 5 ↓

Analogs

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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) 1.07 3.31 -12.1 1 5 0 72 275.37 6 ↓
Mid Mid (pH 6-8) 1.07 4.39 -40.43 2 5 1 77 276.378 6 ↓

Analogs

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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) 1.07 3.88 -12.21 1 5 0 72 275.37 6 ↓
Mid Mid (pH 6-8) 1.07 4.46 -41.33 2 5 1 77 276.378 6 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-(cyclopropylmethyl)-N-ethyl-1,1-dioxo-thian-3-amine (3S)-3-(aminomethyl)-N-(cyclopro…

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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 0.89 -50.44 3 4 1 65 261.411 5 ↓
Mid Mid (pH 6-8) 0.25 2.51 -42.15 3 4 1 65 261.411 5 ↓
Mid Mid (pH 6-8) 0.25 0.14 -9.93 2 4 0 63 260.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-(cyclopropylmethyl)-N-ethyl-1,1-dioxo-thian-3-amine (3R)-3-(aminomethyl)-N-(cyclopro…

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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 0.86 -45.37 3 4 1 65 261.411 5 ↓
Mid Mid (pH 6-8) 0.25 0.12 -9.1 2 4 0 63 260.403 5 ↓
Mid Mid (pH 6-8) 0.25 1.96 -44.55 3 4 1 65 261.411 5 ↓

Parameters Provided:

ring.id = 287796
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 = 287796 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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