UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(3-nitrophenyl)methyl]-1-oxo-thian-4-amine N-[(3-nitrophenyl)methyl]-1-oxo-…

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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 5.42 -70.26 2 5 1 80 269.346 4 ↓
Mid Mid (pH 6-8) 0.82 4.22 -16.38 1 5 0 75 268.338 4 ↓

Analogs

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Popular Name: (1S,5R)-9-oxo-9$l^{4}-thiabicyclo[3.3.1]nonan-3-one (1S,5R)-9-oxo-9$l^{4}-thiabicycl…

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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) -0.24 2.5 -13.77 0 2 0 34 172.249 0 ↓

Analogs

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Popular Name: (1S,2E,2S)-N-isopropyl-1-oxo-2-(3-pyridyl)thiane-2-carboximidothioic (1S,2E,2S)-N-isopropyl-1-oxo-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) 0.60 4.77 -10.67 1 3 0 42 296.461 4 ↓
Mid Mid (pH 6-8) 1.55 4.14 -9.83 1 3 0 44 296.461 3 ↓
Mid Mid (pH 6-8) 1.55 5.1 -15.72 1 3 0 44 296.461 3 ↓

Analogs

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Popular Name: (1S,2E,2S)-1-oxo-N-propyl-2-(3-pyridyl)thiane-2-carboximidothioic (1S,2E,2S)-1-oxo-N-propyl-2-(3-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) 0.80 4.85 -10.66 1 3 0 42 296.461 5 ↓
Mid Mid (pH 6-8) 1.76 5.13 -16.1 1 3 0 44 296.461 4 ↓
Mid Mid (pH 6-8) 1.76 4.1 -9.85 1 3 0 44 296.461 4 ↓

Analogs

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Popular Name: N-[(5-methylpyrazin-2-yl)methyl]-1-oxo-thian-4-amine N-[(5-methylpyrazin-2-yl)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) -0.36 1.62 -57.06 2 4 1 59 240.352 3 ↓
Mid Mid (pH 6-8) -0.36 0.43 -14.11 1 4 0 55 239.344 3 ↓

Analogs

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Popular Name: (4R)-N-(1-oxothian-4-yl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-(1-oxothian-4-yl)-4,5,6,7…

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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) 0.57 5.38 -48.16 2 2 1 34 270.443 2 ↓
Hi High (pH 8-9.5) 0.57 4.46 -14.16 1 2 0 29 269.435 2 ↓

Analogs

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Popular Name: (4S)-N-(1-oxothian-4-yl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-(1-oxothian-4-yl)-4,5,6,7…

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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) 0.57 4.85 -49.64 2 2 1 34 270.443 2 ↓
Hi High (pH 8-9.5) 0.57 4.3 -12.87 1 2 0 29 269.435 2 ↓

Analogs

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Popular Name: 1-oxo-N-[(1S)-1-(3-thienyl)ethyl]thian-4-amine 1-oxo-N-[(1S)-1-(3-thienyl)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) 1.03 4.26 -54.74 2 2 1 34 244.405 3 ↓
Hi High (pH 8-9.5) 1.03 3.19 -11.93 1 2 0 29 243.397 3 ↓

Analogs

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Popular Name: 1-oxo-N-[(1R)-1-(3-thienyl)ethyl]thian-4-amine 1-oxo-N-[(1R)-1-(3-thienyl)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) 1.03 4.25 -54.72 2 2 1 34 244.405 3 ↓
Hi High (pH 8-9.5) 1.03 3.28 -11.48 1 2 0 29 243.397 3 ↓

Analogs

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Popular Name: N-(2-methoxyethyl)-N-methyl-N'-(1-oxothian-4-yl)ethane-1,2-diamine N-(2-methoxyethyl)-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) -0.50 2.85 -131.65 3 4 2 47 250.408 7 ↓
Hi High (pH 8-9.5) -0.50 -0.78 -12.44 1 4 0 42 248.392 7 ↓
Mid Mid (pH 6-8) -0.50 1.65 -44.02 2 4 1 43 249.4 7 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclohexylethyl]-1-oxo-thian-4-amine N-[(1S)-1-cyclohexylethyl]-1-oxo…

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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) 2.10 5.36 -54.24 2 2 1 34 244.424 3 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclohexylethyl]-1-oxo-thian-4-amine N-[(1R)-1-cyclohexylethyl]-1-oxo…

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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) 2.10 5.41 -53.62 2 2 1 34 244.424 3 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclohexylpropyl]-1-oxo-thian-4-amine N-[(1S)-1-cyclohexylpropyl]-1-ox…

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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) 2.64 6 -52.78 2 2 1 34 258.451 4 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclohexylpropyl]-1-oxo-thian-4-amine N-[(1R)-1-cyclohexylpropyl]-1-ox…

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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) 2.64 5.83 -53.69 2 2 1 34 258.451 4 ↓

Analogs

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Popular Name: N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxo-thian-4-amine N-[2-fluoro-5-(trifluoromethyl)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) 2.84 4.84 -12.95 1 2 0 29 295.301 3 ↓

Analogs

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Popular Name: (2S)-2-[(1-oxothian-4-yl)amino]-2-phenyl-ethanol (2S)-2-[(1-oxothian-4-yl)amino]-…

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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) 0.44 2.22 -52.81 3 3 1 54 254.375 4 ↓
Hi High (pH 8-9.5) 0.44 1.29 -12.16 2 3 0 49 253.367 4 ↓

Analogs

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Popular Name: (2R)-2-[(1-oxothian-4-yl)amino]-2-phenyl-ethanol (2R)-2-[(1-oxothian-4-yl)amino]-…

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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) 0.44 2.11 -56.22 3 3 1 54 254.375 4 ↓
Hi High (pH 8-9.5) 0.44 1.07 -12.94 2 3 0 49 253.367 4 ↓

Analogs

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Popular Name: 1-oxo-N-(3,3,3-trifluoropropyl)thian-4-amine 1-oxo-N-(3,3,3-trifluoropropyl)t…

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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 2.85 -62.05 2 2 1 34 230.275 4 ↓
Hi High (pH 8-9.5) 0.68 1.65 -12.68 1 2 0 29 229.267 4 ↓

Analogs

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Popular Name: N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octa N-[(1S)-1-(3-fluorophenyl)-3-[(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 10.03 -124.24 3 7 2 83 539.721 7 ↓
Mid Mid (pH 6-8) 1.25 10.51 -211.76 4 7 3 84 540.729 7 ↓

Analogs

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Popular Name: N-[(1R)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octa N-[(1R)-1-(3-fluorophenyl)-3-[(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 10.02 -133.3 3 7 2 83 539.721 7 ↓
Mid Mid (pH 6-8) 1.25 10.5 -225.98 4 7 3 84 540.729 7 ↓

Analogs

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Popular Name: N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-1-oxo-thian-4-amine N-[(1S)-2-cyclopropyl-1-methyl-e…

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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 4.52 -44.69 2 2 1 34 216.37 4 ↓

Analogs

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Popular Name: N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-1-oxo-thian-4-amine N-[(1R)-2-cyclopropyl-1-methyl-e…

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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 4.52 -51.45 2 2 1 34 216.37 4 ↓

Analogs

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Popular Name: N-[(1S)-1-(cyclopropylmethyl)propyl]-1-oxo-thian-4-amine N-[(1S)-1-(cyclopropylmethyl)pro…

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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) 1.49 5.11 -43.45 2 2 1 34 230.397 5 ↓

Analogs

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Popular Name: N-[(1R)-1-(cyclopropylmethyl)propyl]-1-oxo-thian-4-amine N-[(1R)-1-(cyclopropylmethyl)pro…

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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) 1.49 5 -52.82 2 2 1 34 230.397 5 ↓

Analogs

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Popular Name: N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-1-oxo-thian-4-amine N-[(1S,2R,4R)-2,4-dimethylcycloh…

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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 5.59 -51.09 2 2 1 34 244.424 2 ↓

Analogs

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Popular Name: N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-1-oxo-thian-4-amine N-[(1S,2R,4S)-2,4-dimethylcycloh…

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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 5.17 -53.71 2 2 1 34 244.424 2 ↓

Analogs

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Popular Name: N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-1-oxo-thian-4-amine N-[(1R,2R,4R)-2,4-dimethylcycloh…

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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 5.36 -45.42 2 2 1 34 244.424 2 ↓

Analogs

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Popular Name: N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-1-oxo-thian-4-amine N-[(1R,2R,4S)-2,4-dimethylcycloh…

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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 5.14 -53.07 2 2 1 34 244.424 2 ↓

Analogs

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Popular Name: N-(1,1-dimethylprop-2-ynyl)-1-oxo-thian-4-amine N-(1,1-dimethylprop-2-ynyl)-1-ox…

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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) 0.45 2.09 -12.92 1 2 0 29 199.319 2 ↓
Mid Mid (pH 6-8) 0.45 2.95 -49.95 2 2 1 34 200.327 2 ↓

Analogs

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Popular Name: N-but-3-ynyl-1-oxo-thian-4-amine N-but-3-ynyl-1-oxo-thian-4-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) -0.08 2.99 -58.23 2 2 1 34 186.3 3 ↓
Hi High (pH 8-9.5) -0.08 1.79 -12.13 1 2 0 29 185.292 3 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclopentylethyl]-1-oxo-thian-4-amine N-[(1S)-1-cyclopentylethyl]-1-ox…

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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) 1.60 4.64 -53.62 2 2 1 34 230.397 3 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclopentylethyl]-1-oxo-thian-4-amine N-[(1R)-1-cyclopentylethyl]-1-ox…

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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) 1.60 4.72 -53.17 2 2 1 34 230.397 3 ↓

Analogs

40767247
40767247
40587755
40587755

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7JHP9-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7JHP9_MACMU Q7JHP9 Transporter, Macmu 17 0.52 Binding ≤ 1μM
Q7JHP9_MACMU Q7JHP9 Transporter, Macmu 17 0.52 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) 2.89 7.16 -19.2 0 3 0 43 330.808 3 ↓

Analogs

40767244
40767244

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7JHP9-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7JHP9_MACMU Q7JHP9 Transporter, Macmu 17 0.52 Binding ≤ 1μM
Q7JHP9_MACMU Q7JHP9 Transporter, Macmu 17 0.52 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) 2.89 8.01 -16.66 0 3 0 43 330.808 3 ↓

Analogs

40767504
40767504
40587721
40587721

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7JHP9-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7JHP9_MACMU Q7JHP9 Transporter, Macmu 7.8 0.54 Binding ≤ 1μM
Q7JHP9_MACMU Q7JHP9 Transporter, Macmu 7.8 0.54 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) 3.40 7.57 -17.96 0 3 0 43 347.263 3 ↓

Analogs

40767501
40767501

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7JHP9-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7JHP9_MACMU Q7JHP9 Transporter, Macmu 7.8 0.54 Binding ≤ 1μM
Q7JHP9_MACMU Q7JHP9 Transporter, Macmu 7.8 0.54 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) 3.40 8.4 -15.75 0 3 0 43 347.263 3 ↓

Analogs

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Popular Name: N-[(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-ethyl]-1-oxo-thian-4-amine N-[(1S)-2-(3,4-dihydro-1H-isoqui…

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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) 1.24 5.97 -52.38 2 3 1 37 307.483 4 ↓
Hi High (pH 8-9.5) 1.24 4.89 -11.58 1 3 0 32 306.475 4 ↓
Lo Low (pH 4.5-6) 1.24 7.84 -146.51 3 3 2 38 308.491 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-ethyl]-1-oxo-thian-4-amine N-[(1R)-2-(3,4-dihydro-1H-isoqui…

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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) 1.24 6.03 -53.49 2 3 1 37 307.483 4 ↓
Hi High (pH 8-9.5) 1.24 4.48 -11.26 1 3 0 32 306.475 4 ↓
Lo Low (pH 4.5-6) 1.24 7.84 -148.13 3 3 2 38 308.491 4 ↓

Analogs

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Popular Name: N-[[1-(2-fluorophenyl)cyclopentyl]methyl]-1-oxo-thian-4-amine N-[[1-(2-fluorophenyl)cyclopenty…

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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) 2.68 7.73 -62.06 2 2 1 34 310.458 4 ↓
Hi High (pH 8-9.5) 2.68 6.62 -13.22 1 2 0 29 309.45 4 ↓

Analogs

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Popular Name: 4-[2-[(1-oxothian-4-yl)amino]ethyl]benzenesulfonamide 4-[2-[(1-oxothian-4-yl)amino]eth…

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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) -0.02 0.46 -73.29 4 5 1 94 317.456 5 ↓
Hi High (pH 8-9.5) -0.02 -0.74 -20.28 3 5 0 89 316.448 5 ↓

Parameters Provided:

ring.id = 36308
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 = 36308 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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