UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 0.70 5.73 -23.63 0 7 0 82 282.296 5 ↓
Mid Mid (pH 6-8) 0.70 7.5 -47.1 1 7 1 83 283.304 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) 0.70 5.07 -16.07 0 7 0 82 282.296 5 ↓
Mid Mid (pH 6-8) 0.70 7.17 -39.99 1 7 1 83 283.304 5 ↓

Analogs

44513462
44513462

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Popular Name: 2-[2-(4-amino-1-piperidyl)acetyl]-5-methyl-isoxazol-3-one 2-[2-(4-amino-1-piperidyl)acetyl…

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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) -0.67 3.58 -47.26 3 6 1 83 240.283 2 ↓
Hi High (pH 8-9.5) -0.67 1.74 -55.15 3 6 1 83 240.283 2 ↓
Lo Low (pH 4.5-6) -0.67 3.91 -117.12 4 6 2 84 241.291 2 ↓

Analogs

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Popular Name: 2-[2-[2-aminoethyl(methyl)amino]acetyl]-5-methyl-isoxazol-3-one 2-[2-[2-aminoethyl(methyl)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) -1.13 0.57 -58.87 3 6 1 83 214.245 4 ↓
Hi High (pH 8-9.5) -1.13 0.18 -16.2 2 6 0 81 213.237 4 ↓

Analogs

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Popular Name: 3-[2-(5-methyl-3-oxo-isoxazol-2-yl)-2-oxo-ethyl]sulfanylpropanoic 3-[2-(5-methyl-3-oxo-isoxazol-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) 0.08 6.21 -54.12 0 6 -1 92 244.248 5 ↓

Analogs

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Popular Name: 2-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-5-methyl-isoxazol-3-one 2-[2-(4-aminothieno[2,3-d]pyrimi…

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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 5.21 -20.39 2 7 0 104 322.371 3 ↓

Analogs

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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
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 8200 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 8200 0.24 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) 4.92 12.07 -13.49 0 6 0 71 429.9 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) 5.25 13.21 -13.58 0 5 0 61 451.416 8 ↓

Analogs

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Popular Name: DNC012973 DNC012973

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 1120 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 1120 0.44 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) 3.81 9.53 -8.18 0 3 0 35 271.703 2 ↓

Analogs

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Popular Name: 2-[2-[(5-amino-4-isopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-5-methyl-isoxazol-3-one 2-[2-[(5-amino-4-isopropyl-1,2,4…

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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) 0.64 7.56 -19.75 2 8 0 109 297.34 4 ↓

Analogs

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Popular Name: 5-methyl-2-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetyl]isoxazol-3-one 5-methyl-2-[2-(2,3,4,5-tetrahydr…

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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) 1.14 7.14 -60.39 2 6 1 72 288.327 2 ↓
Hi High (pH 8-9.5) 1.14 5.89 -18.95 1 6 0 67 287.319 2 ↓

Analogs

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Popular Name: (2R)-2-formamido-3-[2-(5-methyl-3-oxo-isoxazol-2-yl)-2-oxo-ethyl]sulfanyl-propanoic (2R)-2-formamido-3-[2-(5-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) -2.49 4.26 -62.34 1 8 -1 121 287.273 6 ↓

Analogs

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Popular Name: (2S)-2-formamido-3-[2-(5-methyl-3-oxo-isoxazol-2-yl)-2-oxo-ethyl]sulfanyl-propanoic (2S)-2-formamido-3-[2-(5-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) -2.49 4.14 -63.24 1 8 -1 121 287.273 6 ↓

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) -0.71 3.4 -19.72 2 7 0 105 274.298 6 ↓
Lo Low (pH 4.5-6) -0.71 3.7 -53.5 3 7 1 106 275.306 6 ↓

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) -0.71 3.35 -19.54 2 7 0 105 274.298 6 ↓
Lo Low (pH 4.5-6) -0.71 3.69 -53.92 3 7 1 106 275.306 6 ↓

Analogs

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Popular Name: (2R)-2-amino-2-(4-bromo-3-hydroxy-isoxazol-5-yl)acetic (2R)-2-amino-2-(4-bromo-3-hydrox…

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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) -2.42 -1.48 -39.32 3 6 -1 112 236.001 2 ↓
Mid Mid (pH 6-8) -1.96 -3.12 -97.93 2 6 -2 115 234.993 2 ↓
Lo Low (pH 4.5-6) -2.42 -1.12 -38.91 4 6 0 114 237.009 2 ↓

Analogs

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Popular Name: (2S)-2-amino-2-(4-bromo-3-hydroxy-isoxazol-5-yl)acetic (2S)-2-amino-2-(4-bromo-3-hydrox…

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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) -2.42 -1.44 -37.32 3 6 -1 112 236.001 2 ↓
Mid Mid (pH 6-8) -1.96 -3.08 -97.38 2 6 -2 115 234.993 2 ↓
Lo Low (pH 4.5-6) -2.42 -1.12 -38.82 4 6 0 114 237.009 2 ↓

Analogs

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Popular Name: 5-methyl-2-[2-[methyl-[2-(methylamino)ethyl]amino]acetyl]isoxazol-3-one 5-methyl-2-[2-[methyl-[2-(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) -0.15 2.45 -54.18 2 6 1 72 228.272 5 ↓
Hi High (pH 8-9.5) -0.15 0.99 -16.25 1 6 0 67 227.264 5 ↓

Analogs

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Popular Name: 2-[2-(5-methyl-3-oxo-isoxazol-2-yl)-2-oxo-ethyl]sulfanylpyridine-4-carboxylic 2-[2-(5-methyl-3-oxo-isoxazol-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) 1.22 6.56 -57.42 0 7 -1 105 293.28 4 ↓

Analogs

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Popular Name: 3-(3-hydroxyisoxazol-5-yl)-1-[4-hydroxy-4-(5-methyl-2-pyridyl)-1-piperidyl]propan-1-one 3-(3-hydroxyisoxazol-5-yl)-1-[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) 0.62 2.79 -14.98 2 7 0 99 331.372 4 ↓
Mid Mid (pH 6-8) 1.07 1.15 -53.53 1 7 -1 103 330.364 4 ↓
Lo Low (pH 4.5-6) 1.07 0.9 -44.19 3 7 1 101 332.38 4 ↓

Analogs

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Popular Name: 2-[2-[4-(2-aminoethyl)-1-piperidyl]acetyl]-5-methyl-isoxazol-3-one 2-[2-[4-(2-aminoethyl)-1-piperid…

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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) 0.10 5.28 -106.9 4 6 2 84 269.345 4 ↓
Mid Mid (pH 6-8) 0.10 3.12 -57.64 3 6 1 83 268.337 4 ↓

Analogs

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Popular Name: 5-methyl-2-[2-[4-[2-(methylamino)ethyl]-1-piperidyl]acetyl]isoxazol-3-one 5-methyl-2-[2-[4-[2-(methylamino…

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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) 1.08 7.16 -102.85 3 6 2 73 283.372 5 ↓
Mid Mid (pH 6-8) 1.08 5 -52.95 2 6 1 72 282.364 5 ↓

Analogs

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Popular Name: 5-methyl-2-[2-[(2R)-2-[2-(methylamino)ethyl]-1-piperidyl]acetyl]isoxazol-3-one 5-methyl-2-[2-[(2R)-2-[2-(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) 1.02 4.97 -59.57 2 6 1 72 282.364 5 ↓

Analogs

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Popular Name: 5-methyl-2-[2-[(2S)-2-[2-(methylamino)ethyl]-1-piperidyl]acetyl]isoxazol-3-one 5-methyl-2-[2-[(2S)-2-[2-(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) 1.02 5.43 -53.55 2 6 1 72 282.364 5 ↓

Analogs

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Popular Name: 2-[2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)acetyl]-5-methyl-isoxazol-3-one 2-[2-(6-amino-3,4-dihydro-2H-qui…

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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 6.4 -19.68 2 6 0 81 287.319 2 ↓

Analogs

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Popular Name: 2-[2-[(3R)-3-amino-3,4-dihydro-2H-quinolin-1-yl]acetyl]-5-methyl-isoxazol-3-one 2-[2-[(3R)-3-amino-3,4-dihydro-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) 0.62 5.79 -57.65 3 6 1 83 288.327 2 ↓
Hi High (pH 8-9.5) 0.62 5.47 -19.61 2 6 0 81 287.319 2 ↓

Analogs

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Popular Name: 2-[2-[(3S)-3-amino-3,4-dihydro-2H-quinolin-1-yl]acetyl]-5-methyl-isoxazol-3-one 2-[2-[(3S)-3-amino-3,4-dihydro-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) 0.62 5.74 -64.74 3 6 1 83 288.327 2 ↓
Hi High (pH 8-9.5) 0.62 5.41 -19.55 2 6 0 81 287.319 2 ↓

Analogs

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Popular Name: 2-[2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-5-methyl-isoxazol-3-one 2-[2-(5-amino-3,4-dihydro-1H-iso…

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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) 0.89 4.55 -19.74 2 6 0 81 287.319 2 ↓
Mid Mid (pH 6-8) 0.89 6.76 -51.84 3 6 1 83 288.327 2 ↓

Analogs

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Popular Name: 2-[2-(4-aminophenyl)sulfanylacetyl]-5-methyl-isoxazol-3-one 2-[2-(4-aminophenyl)sulfanylacet…

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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) 1.17 5.49 -18.34 2 5 0 78 264.306 3 ↓

Analogs

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Popular Name: 2-[2-[(3-amino-4-pyridyl)sulfanyl]acetyl]-5-methyl-isoxazol-3-one 2-[2-[(3-amino-4-pyridyl)sulfany…

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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 3.79 -18.66 2 6 0 91 265.294 3 ↓

Analogs

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Popular Name: 2-[2-[(3-amino-2-pyridyl)sulfanyl]acetyl]-5-methyl-isoxazol-3-one 2-[2-[(3-amino-2-pyridyl)sulfany…

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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 3.96 -17.15 2 6 0 91 265.294 3 ↓

Analogs

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Popular Name: 2-[2-[(5-amino-2-pyridyl)sulfanyl]acetyl]-5-methyl-isoxazol-3-one 2-[2-[(5-amino-2-pyridyl)sulfany…

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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) 1.01 3.88 -17.73 2 6 0 91 265.294 3 ↓

Analogs

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Popular Name: 2-[2-[(6-amino-3-pyridyl)sulfanyl]acetyl]-5-methyl-isoxazol-3-one 2-[2-[(6-amino-3-pyridyl)sulfany…

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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) 0.85 4.57 -18.56 2 6 0 91 265.294 3 ↓
Lo Low (pH 4.5-6) 0.85 5.05 -46.73 3 6 1 92 266.302 3 ↓

Analogs

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Popular Name: 2-[2-(2-amino-4-methyl-phenyl)sulfanylacetyl]-5-methyl-isoxazol-3-one 2-[2-(2-amino-4-methyl-phenyl)su…

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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) 1.96 6.24 -17.44 2 5 0 78 278.333 3 ↓

Analogs

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Popular Name: 2-[2-(4-amino-2-methyl-phenyl)sulfanylacetyl]-5-methyl-isoxazol-3-one 2-[2-(4-amino-2-methyl-phenyl)su…

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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 6.06 -18.08 2 5 0 78 278.333 3 ↓

Analogs

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Popular Name: 2-[2-(4-amino-2-fluoro-phenyl)sulfanylacetyl]-5-methyl-isoxazol-3-one 2-[2-(4-amino-2-fluoro-phenyl)su…

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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 5.54 -21.59 2 5 0 78 282.296 3 ↓

Analogs

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Popular Name: 2-[2-(2-amino-4-fluoro-phenyl)sulfanylacetyl]-5-methyl-isoxazol-3-one 2-[2-(2-amino-4-fluoro-phenyl)su…

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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) 1.67 5.64 -17.55 2 5 0 78 282.296 3 ↓

Analogs

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Popular Name: 2-[2-(2-amino-6-chloro-phenyl)sulfanylacetyl]-5-methyl-isoxazol-3-one 2-[2-(2-amino-6-chloro-phenyl)su…

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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) 2.16 6.14 -17.52 2 5 0 78 298.751 3 ↓

Analogs

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Popular Name: 2-[2-(4-amino-2-chloro-phenyl)sulfanylacetyl]-5-methyl-isoxazol-3-one 2-[2-(4-amino-2-chloro-phenyl)su…

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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 5.95 -20.26 2 5 0 78 298.751 3 ↓

Analogs

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Popular Name: 2-[2-(2-amino-4-bromo-phenyl)sulfanylacetyl]-5-methyl-isoxazol-3-one 2-[2-(2-amino-4-bromo-phenyl)sul…

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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) 2.32 6.2 -17 2 5 0 78 343.202 3 ↓

Analogs

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Popular Name: 6-[2-(5-methyl-3-oxo-isoxazol-2-yl)-2-oxo-ethyl]sulfanylpyridine-3-carboxylic 6-[2-(5-methyl-3-oxo-isoxazol-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) 0.94 6.54 -52.8 0 7 -1 105 293.28 4 ↓

Parameters Provided:

ring.id = 9485
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 = 9485 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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