UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(9H-purin-6-ylsulfanyl)phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-(9H-purin-6-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) 2.80 8.42 -54.55 3 5 1 71 320.829 4 ↓
Hi High (pH 8-9.5) 2.80 6.77 -39.29 1 5 -1 65 318.813 4 ↓
Mid Mid (pH 6-8) 2.80 7.94 -71.91 2 5 0 69 319.821 4 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(9H-purin-6-ylsulfanyl)phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-(9H-purin-6-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) 2.80 8.43 -55.27 3 5 1 71 320.829 4 ↓
Hi High (pH 8-9.5) 2.80 6.77 -40.59 1 5 -1 65 318.813 4 ↓
Mid Mid (pH 6-8) 2.80 7.95 -72.96 2 5 0 69 319.821 4 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(9H-purin-6-ylsulfanyl)phenyl]ethanamine (1S)-1-[3-chloro-4-(9H-purin-6-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) 0.55 6.66 -60.28 4 5 1 82 306.802 3 ↓
Hi High (pH 8-9.5) 0.55 5.84 -40.14 2 5 -1 79 304.786 3 ↓
Mid Mid (pH 6-8) 0.55 6.18 -77.97 3 5 0 80 305.794 3 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(9H-purin-6-ylsulfanyl)phenyl]ethanamine (1R)-1-[3-chloro-4-(9H-purin-6-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) 0.55 6.65 -61.06 4 5 1 82 306.802 3 ↓
Hi High (pH 8-9.5) 0.55 5.84 -40.95 2 5 -1 79 304.786 3 ↓
Mid Mid (pH 6-8) 0.55 6.17 -79.13 3 5 0 80 305.794 3 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(9H-purin-6-ylsulfanyl)phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-(9H-purin-6-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) 2.93 8.51 -54.53 3 5 1 71 365.28 4 ↓
Hi High (pH 8-9.5) 2.93 6.86 -38.9 1 5 -1 65 363.264 4 ↓
Hi High (pH 8-9.5) 2.93 8.03 -71.7 2 5 0 69 364.272 4 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-(9H-purin-6-ylsulfanyl)phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-(9H-purin-6-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) 2.93 8.51 -55.22 3 5 1 71 365.28 4 ↓
Hi High (pH 8-9.5) 2.93 6.87 -40.3 1 5 -1 65 363.264 4 ↓
Hi High (pH 8-9.5) 2.93 8.03 -72.73 2 5 0 69 364.272 4 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(9H-purin-6-ylsulfanyl)phenyl]ethanamine (1S)-1-[3-bromo-4-(9H-purin-6-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) 0.68 6.75 -60.25 4 5 1 82 351.253 3 ↓
Hi High (pH 8-9.5) 0.68 6.27 -77.75 3 5 0 80 350.245 3 ↓
Hi High (pH 8-9.5) 0.68 5.94 -39.74 2 5 -1 79 349.237 3 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-(9H-purin-6-ylsulfanyl)phenyl]ethanamine (1R)-1-[3-bromo-4-(9H-purin-6-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) 0.68 6.74 -60.95 4 5 1 82 351.253 3 ↓
Hi High (pH 8-9.5) 0.68 6.26 -78.95 3 5 0 80 350.245 3 ↓
Hi High (pH 8-9.5) 0.68 5.94 -40.6 2 5 -1 79 349.237 3 ↓

Analogs

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Popular Name: N-(benzo[1,3]dioxol-5-ylmethyl)-2-(9H-purin-6-ylsulfanyl)propanamide N-(benzo[1,3]dioxol-5-ylmethyl)-…

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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) 1.30 6.19 -18.21 2 8 0 102 357.395 5 ↓
Hi High (pH 8-9.5) 1.30 5.71 -44.83 1 8 -1 100 356.387 5 ↓

Analogs

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Popular Name: N-(benzo[1,3]dioxol-5-ylmethyl)-2-(9H-purin-6-ylsulfanyl)propanamide N-(benzo[1,3]dioxol-5-ylmethyl)-…

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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) 1.30 6.18 -18.35 2 8 0 102 357.395 5 ↓
Hi High (pH 8-9.5) 1.30 5.7 -45.28 1 8 -1 100 356.387 5 ↓

Analogs

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Popular Name: N-(4-butoxyphenyl)-2-(9H-purin-6-ylsulfanyl)propanamide N-(4-butoxyphenyl)-2-(9H-purin-6…

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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) 3.20 9.21 -17.35 2 7 0 93 371.466 8 ↓
Hi High (pH 8-9.5) 3.20 8.72 -44.36 1 7 -1 91 370.458 8 ↓

Analogs

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Popular Name: N-(4-butoxyphenyl)-2-(9H-purin-6-ylsulfanyl)propanamide N-(4-butoxyphenyl)-2-(9H-purin-6…

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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) 3.20 9.21 -16.99 2 7 0 93 371.466 8 ↓
Hi High (pH 8-9.5) 3.20 8.72 -44.18 1 7 -1 91 370.458 8 ↓

Analogs

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Popular Name: 2-methyl-5-(9H-purin-6-ylsulfanyl)aniline 2-methyl-5-(9H-purin-6-ylsulfany…

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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) 1.94 6.1 -13.83 3 5 0 80 257.322 2 ↓
Hi High (pH 8-9.5) 1.94 5.62 -41.26 2 5 -1 79 256.314 2 ↓

Analogs

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Popular Name: 5-methyl-6-(9H-purin-6-ylsulfanyl)pyridin-3-amine 5-methyl-6-(9H-purin-6-ylsulfany…

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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) 1.37 5.02 -16.78 3 6 0 93 258.31 2 ↓
Hi High (pH 8-9.5) 1.37 4.54 -45.22 2 6 -1 92 257.302 2 ↓

Analogs

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Popular Name: 6-(2-chloro-6-methyl-pyrimidin-4-yl)sulfanyl-9H-purine 6-(2-chloro-6-methyl-pyrimidin-4…

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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) 1.88 6.77 -17.4 1 6 0 80 278.728 2 ↓
Mid Mid (pH 6-8) 1.88 6.33 -40.48 0 6 -1 79 277.72 2 ↓

Analogs

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Popular Name: 6-(6-chloro-2-methyl-pyrimidin-4-yl)sulfanyl-9H-purine 6-(6-chloro-2-methyl-pyrimidin-4…

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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) 1.55 6.71 -14.7 1 6 0 80 278.728 2 ↓
Mid Mid (pH 6-8) 1.55 6.27 -37.06 0 6 -1 79 277.72 2 ↓

Analogs

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Popular Name: 5-nitro-2-(9H-purin-6-ylsulfanyl)aniline 5-nitro-2-(9H-purin-6-ylsulfanyl…

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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) 1.45 6.1 -15.81 3 8 0 126 288.292 3 ↓
Mid Mid (pH 6-8) 1.45 5.62 -35.3 2 8 -1 125 287.284 3 ↓

Analogs

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Popular Name: 5-chloro-2-(9H-purin-6-ylsulfanyl)benzonitrile 5-chloro-2-(9H-purin-6-ylsulfany…

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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 8.22 -15.88 1 5 0 78 287.735 2 ↓
Hi High (pH 8-9.5) 2.44 7.74 -42.37 0 5 -1 77 286.727 2 ↓

Analogs

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Popular Name: 5-chloro-2-(9H-purin-6-ylsulfanyl)benzamidine 5-chloro-2-(9H-purin-6-ylsulfany…

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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 5.4 -40.65 5 6 1 106 305.774 3 ↓
Hi High (pH 8-9.5) 1.07 4.92 -39.75 4 6 0 104 304.766 3 ↓

Analogs

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Popular Name: 5-chloro-N'-hydroxy-2-(9H-purin-6-ylsulfanyl)benzamidine 5-chloro-N'-hydroxy-2-(9H-purin-…

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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) 1.00 4.32 -17.04 4 7 0 113 320.765 3 ↓
Hi High (pH 8-9.5) 1.00 3.84 -40.04 3 7 -1 111 319.757 3 ↓

Analogs

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Popular Name: 2-chloro-6-(9H-purin-6-ylsulfanyl)benzamidine 2-chloro-6-(9H-purin-6-ylsulfany…

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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) 1.04 5.06 -37.72 5 6 1 106 305.774 3 ↓
Mid Mid (pH 6-8) 1.04 4.59 -36.83 4 6 0 104 304.766 3 ↓

Analogs

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Popular Name: 2-chloro-N'-hydroxy-6-(9H-purin-6-ylsulfanyl)benzamidine 2-chloro-N'-hydroxy-6-(9H-purin-…

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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) 0.97 4.14 -15.32 4 7 0 113 320.765 3 ↓
Mid Mid (pH 6-8) 0.97 3.66 -41.06 3 7 -1 111 319.757 3 ↓

Analogs

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Popular Name: 2-chloro-6-(9H-purin-6-ylsulfanyl)benzonitrile 2-chloro-6-(9H-purin-6-ylsulfany…

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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) 2.41 8.13 -18.41 1 5 0 78 287.735 2 ↓
Mid Mid (pH 6-8) 2.41 7.65 -46.12 0 5 -1 77 286.727 2 ↓

Analogs

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Popular Name: 2-[2-(9H-purin-6-ylsulfanyl)ethyl]aniline 2-[2-(9H-purin-6-ylsulfanyl)ethy…

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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) 1.78 6.97 -13.54 3 5 0 80 271.349 4 ↓
Hi High (pH 8-9.5) 1.78 6.49 -38.6 2 5 -1 79 270.341 4 ↓

Analogs

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Popular Name: 1-piperazin-1-yl-3-(9H-purin-6-ylsulfanyl)propan-1-one 1-piperazin-1-yl-3-(9H-purin-6-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) -0.54 5.14 -62.35 3 7 1 91 293.376 4 ↓
Hi High (pH 8-9.5) -0.54 3.37 -43.34 1 7 -1 85 291.36 4 ↓
Hi High (pH 8-9.5) -0.54 3.9 -16.23 2 7 0 87 292.368 4 ↓

Analogs

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Popular Name: 2-methylsulfanyl-7H-purine 2-methylsulfanyl-7H-purine

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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) 1.30 -2.25 -16.28 1 4 0 54 166.209 1 ↓
Mid Mid (pH 6-8) 1.30 -1.99 -43.01 2 4 1 56 167.217 1 ↓

Analogs

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Popular Name: 2-Bromo-7H-purine 2-Bromo-7H-purine

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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) 0.95 -2.85 -15.11 1 4 0 54 199.011 0 ↓
Mid Mid (pH 6-8) 0.95 -2.59 -45.71 2 4 1 56 200.019 0 ↓

Analogs

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Popular Name: 2-oxo-2-(4-phenyl-1-piperazinyl)ethyl9H-purin-6-ylsulfide 2-oxo-2-(4-phenyl-1-piperazinyl)…

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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) 1.48 8.86 -17.01 1 7 0 78 354.439 4 ↓
Hi High (pH 8-9.5) 1.48 8.38 -43.3 0 7 -1 76 353.431 4 ↓

Analogs

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Popular Name: 3-(phenyl-(7H-purin-6-yl)amino)propanenitrile 3-(phenyl-(7H-purin-6-yl)amino)p…

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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) 2.01 8.74 -17.23 1 6 0 81 264.292 4 ↓

Analogs

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Popular Name: (2R,3aR,7aS)-1-(7H-purin-6-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aR,7aS)-1-(7H-purin-6-yl)-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) 1.43 9.74 -47.75 1 7 -1 98 286.315 2 ↓
Mid Mid (pH 6-8) 1.43 9.01 -34.26 2 7 0 99 287.323 2 ↓
Lo Low (pH 4.5-6) 1.43 6.92 -40.29 2 7 0 99 287.323 2 ↓

Analogs

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Popular Name: 3-(2,4-difluorophenyl)-1-heptyl-1-[5-(1H-purin-6-ylsulfanyl)pentyl]urea 3-(2,4-difluorophenyl)-1-heptyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 5320 0.22 Binding ≤ 10μM
SOAT2-1-E Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 200 0.28 Binding ≤ 1μM
SOAT2_RAT Q7TQM4 Acyl Coenzyme A:cholesterol Acyltransferase 2, Rat 200 0.28 Binding ≤ 1μM
SOAT1_MOUSE Q61263 Acyl Coenzyme A:cholesterol Acyltransferase 1, Mouse 5320 0.22 Binding ≤ 10μM
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 200 0.28 Binding ≤ 10μM
SOAT2_RAT Q7TQM4 Acyl Coenzyme A:cholesterol Acyltransferase 2, Rat 200 0.28 Binding ≤ 10μM
SOAT2_MOUSE O88908 Acyl Coenzyme A:cholesterol Acyltransferase 2, Mouse 5320 0.22 Binding ≤ 10μM

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) 6.18 15.7 -17.47 2 7 0 87 490.624 14 ↓
Hi High (pH 8-9.5) 6.18 15.22 -43.2 1 7 -1 85 489.616 14 ↓

Analogs

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Popular Name: 1-heptyl-3-isopropyl-1-[5-(1H-purin-6-ylsulfanyl)pentyl]urea 1-heptyl-3-isopropyl-1-[5-(1H-pu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4720 0.26 Binding ≤ 10μM
SOAT2-1-E Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4720 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SOAT1_MOUSE Q61263 Acyl Coenzyme A:cholesterol Acyltransferase 1, Mouse 4720 0.26 Binding ≤ 10μM
SOAT2_MOUSE O88908 Acyl Coenzyme A:cholesterol Acyltransferase 2, Mouse 4720 0.26 Binding ≤ 10μM

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) 5.45 13.47 -19.09 2 7 0 87 420.627 14 ↓
Hi High (pH 8-9.5) 5.45 13 -45.59 1 7 -1 85 419.619 14 ↓

Analogs

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Popular Name: 3-(9H-purin-6-ylsulfanyl)propanal 3-(9H-purin-6-ylsulfanyl)propanal

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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) 0.63 5.05 -16.37 1 5 0 72 208.246 4 ↓
Hi High (pH 8-9.5) 0.63 4.57 -40.53 0 5 -1 70 207.238 4 ↓

Analogs

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Popular Name: [(1S)-1-methyl-2-oxo-2-(9H-purin-6-ylamino)ethyl] [(1S)-1-methyl-2-oxo-2-(9H-purin…

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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) 2.74 13.53 -37.48 2 11 0 148 485.504 8 ↓
Hi High (pH 8-9.5) 2.74 12.99 -52.5 1 11 -1 146 484.496 8 ↓

Analogs

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Popular Name: [(1R)-1-methyl-2-oxo-2-(9H-purin-6-ylamino)ethyl] [(1R)-1-methyl-2-oxo-2-(9H-purin…

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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) 2.74 13.5 -37.35 2 11 0 148 485.504 8 ↓
Hi High (pH 8-9.5) 2.74 12.96 -52.4 1 11 -1 146 484.496 8 ↓

Analogs

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Popular Name: 7-hydroxypurin-6-amine 7-hydroxypurin-6-amine

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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) -0.82 1.14 -13.15 3 6 0 90 151.129 0 ↓
Mid Mid (pH 6-8) -0.82 1.63 -38.72 4 6 1 91 152.137 0 ↓
Lo Low (pH 4.5-6) -0.82 -2.97 -36.48 4 6 1 91 152.137 0 ↓

Analogs

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Popular Name: (2S)-2-(1-butyl-4,5-dimethyl-imidazol-2-yl)sulfanyl-N-(9H-purin-6-yl)propanamide (2S)-2-(1-butyl-4,5-dimethyl-imi…

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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) 2.78 10.73 -25.95 2 8 0 101 373.486 7 ↓
Hi High (pH 8-9.5) 2.78 10.18 -42.37 1 8 -1 100 372.478 7 ↓
Lo Low (pH 4.5-6) 2.78 10.98 -40.96 3 8 1 103 374.494 7 ↓

Analogs

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Popular Name: (2R)-2-(1-butyl-4,5-dimethyl-imidazol-2-yl)sulfanyl-N-(9H-purin-6-yl)propanamide (2R)-2-(1-butyl-4,5-dimethyl-imi…

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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) 2.78 10.72 -25.84 2 8 0 101 373.486 7 ↓
Hi High (pH 8-9.5) 2.78 10.18 -42.47 1 8 -1 100 372.478 7 ↓
Lo Low (pH 4.5-6) 2.78 10.99 -40.94 3 8 1 103 374.494 7 ↓

Analogs

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Popular Name: (2S)-2-amino-4-(9H-purin-6-ylsulfanyl)butanamide (2S)-2-amino-4-(9H-purin-6-ylsul…

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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) -1.03 0.16 -58.3 6 7 1 125 253.311 5 ↓
Hi High (pH 8-9.5) -1.03 -0.62 -42.49 4 7 -1 122 251.295 5 ↓
Hi High (pH 8-9.5) -1.03 -0.12 -16.6 5 7 0 124 252.303 5 ↓

Analogs

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Popular Name: (2R)-2-amino-4-(9H-purin-6-ylsulfanyl)butanamide (2R)-2-amino-4-(9H-purin-6-ylsul…

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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) -1.03 0.17 -58.32 6 7 1 125 253.311 5 ↓
Hi High (pH 8-9.5) -1.03 -0.66 -42.47 4 7 -1 122 251.295 5 ↓
Hi High (pH 8-9.5) -1.03 -0.08 -15.58 5 7 0 124 252.303 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) 1.33 6.44 -16.29 2 7 0 93 309.395 9 ↓
Hi High (pH 8-9.5) 1.33 5.96 -39.89 1 7 -1 91 308.387 9 ↓
Mid Mid (pH 6-8) 1.33 7.04 -59.1 2 7 0 96 309.395 9 ↓

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) 1.33 6.5 -14.67 2 7 0 93 309.395 9 ↓
Hi High (pH 8-9.5) 1.33 6.02 -39.6 1 7 -1 91 308.387 9 ↓
Mid Mid (pH 6-8) 1.33 7.04 -59.06 2 7 0 96 309.395 9 ↓

Analogs

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Popular Name: (2S)-2-(propylamino)-4-(9H-purin-6-ylsulfanyl)butanoic (2S)-2-(propylamino)-4-(9H-purin…

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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) -0.75 7.47 -42.61 3 7 0 111 295.368 8 ↓
Mid Mid (pH 6-8) -0.75 7.02 -63.64 2 7 -1 110 294.36 8 ↓

Analogs

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Popular Name: (2R)-2-(propylamino)-4-(9H-purin-6-ylsulfanyl)butanoic (2R)-2-(propylamino)-4-(9H-purin…

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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) -0.75 7.42 -42.01 3 7 0 111 295.368 8 ↓
Mid Mid (pH 6-8) -0.75 6.98 -63.22 2 7 -1 110 294.36 8 ↓

Analogs

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Popular Name: (2S)-2-(propylamino)-4-(9H-purin-6-ylsulfanyl)butanamide (2S)-2-(propylamino)-4-(9H-purin…

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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 3.61 -52.87 5 7 1 114 295.392 8 ↓
Hi High (pH 8-9.5) 0.76 2.54 -16.86 4 7 0 110 294.384 8 ↓
Hi High (pH 8-9.5) 0.76 2.01 -42.27 3 7 -1 108 293.376 8 ↓

Analogs

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Popular Name: (2R)-2-(propylamino)-4-(9H-purin-6-ylsulfanyl)butanamide (2R)-2-(propylamino)-4-(9H-purin…

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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 3.61 -52.9 5 7 1 114 295.392 8 ↓
Hi High (pH 8-9.5) 0.76 2.63 -15.22 4 7 0 110 294.384 8 ↓
Hi High (pH 8-9.5) 0.76 2.1 -41.87 3 7 -1 108 293.376 8 ↓

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) 1.20 7.7 -50.75 3 7 1 97 310.403 9 ↓
Mid Mid (pH 6-8) 1.20 6.18 -40.33 1 7 -1 91 308.387 9 ↓
Mid Mid (pH 6-8) 1.20 6.68 -14.23 2 7 0 93 309.395 9 ↓

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) 1.20 7.71 -50.71 3 7 1 97 310.403 9 ↓
Mid Mid (pH 6-8) 1.20 6.23 -40 1 7 -1 91 308.387 9 ↓
Mid Mid (pH 6-8) 1.20 6.73 -12.61 2 7 0 93 309.395 9 ↓

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) 0.82 5.69 -16.4 2 7 0 93 295.368 8 ↓
Hi High (pH 8-9.5) 0.82 5.21 -39.99 1 7 -1 91 294.36 8 ↓
Mid Mid (pH 6-8) 0.82 6.28 -58.69 2 7 0 96 295.368 8 ↓

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) 0.82 5.75 -14.63 2 7 0 93 295.368 8 ↓
Hi High (pH 8-9.5) 0.82 5.27 -39.7 1 7 -1 91 294.36 8 ↓
Mid Mid (pH 6-8) 0.82 6.78 -46.08 3 7 1 97 296.376 8 ↓

Parameters Provided:

ring.id = 4920
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 = 4920 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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