UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

6050717
6050717
6050718
6050718
5759399
5759399

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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) 1.92 4.88 -7.15 0 4 0 48 185.223 4 ↓

Analogs

8652502
8652502
8652503
8652503
5759400
5759400

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Popular Name: benzyl benzyl

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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) 3.14 2.38 -9.41 0 4 0 47 247.294 5 ↓

Analogs

8652504
8652504
8652505
8652505
5759411
5759411

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Popular Name: benzyl benzyl

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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) 3.14 2.71 -11.91 0 4 0 47 247.294 5 ↓

Analogs

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Popular Name: 1-(2-fluorophenyl)-N-[[3-(3-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]methanamine 1-(2-fluorophenyl)-N-[[3-(3-fluo…

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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) 3.36 8.74 -46.93 2 3 1 38 303.332 5 ↓
Hi High (pH 8-9.5) 3.36 7.33 -11.75 1 3 0 34 302.324 5 ↓

Analogs

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Popular Name: 1-(2-fluorophenyl)-N-[[3-(3-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]methanamine 1-(2-fluorophenyl)-N-[[3-(3-fluo…

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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) 3.36 1.28 -46.19 2 3 1 38 303.332 5 ↓

Analogs

36184589
36184589

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Popular Name: 3-quinolylmethyl 3-quinolylmethyl

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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) 4.28 7.34 -18.04 3 9 0 118 568.403 9 ↓

Analogs

36184589
36184589

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Popular Name: 3-quinolylmethyl 3-quinolylmethyl

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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) 4.28 7.35 -16.85 3 9 0 118 568.403 9 ↓

Analogs

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Popular Name: (2S)-2-[(2-chloro-6-methyl-phenyl)sulfonylamino]-3-[[(5S)-5-[4-(1H-imidazol-2-ylamino)butyl]4,5-dihy (2S)-2-[(2-chloro-6-methyl-pheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 390 0.26 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 390 0.26 Functional ≤ 10μM
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 7 0.33 Binding ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 390 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 7.1 0.33 Binding ≤ 1μM
Z104292 Z104292 Integrin Alpha-V/beta-3 7.1 0.33 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 390 0.26 Functional ≤ 10μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 390 0.26 Functional ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 390 0.26 Functional ≤ 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) -0.23 6.58 -62.75 5 12 0 179 527.003 13 ↓
Hi High (pH 8-9.5) -0.23 6.1 -50.41 4 12 -1 178 525.995 13 ↓

Analogs

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Popular Name: (2S)-2-[(2-chloro-6-methyl-phenyl)sulfonylamino]-3-[[(5R)-5-[4-(1H-imidazol-2-ylamino)butyl]4,5-dihy (2S)-2-[(2-chloro-6-methyl-pheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 390 0.26 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 390 0.26 Functional ≤ 10μM
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 7 0.33 Binding ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 390 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 7.1 0.33 Binding ≤ 1μM
Z104292 Z104292 Integrin Alpha-V/beta-3 7.1 0.33 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 390 0.26 Functional ≤ 10μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 390 0.26 Functional ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 390 0.26 Functional ≤ 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) -0.23 6.58 -63.72 5 12 0 179 527.003 13 ↓
Hi High (pH 8-9.5) -0.23 6.1 -49.75 4 12 -1 178 525.995 13 ↓

Analogs

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Popular Name: (2S)-2-(1-naphthylsulfonylamino)-3-[[(5S)-5-[4-(2-pyridylamino)butyl]4,5-dihydroisoxazole-3-carbonyl (2S)-2-(1-naphthylsulfonylamino)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 160 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 160 0.25 Binding ≤ 1μM
Z104292 Z104292 Integrin Alpha-V/beta-3 160 0.25 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) 0.69 7.38 -66.26 4 11 0 163 539.614 13 ↓
Mid Mid (pH 6-8) 0.69 6.91 -53 3 11 -1 162 538.606 13 ↓

Analogs

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Popular Name: (2S)-2-(1-naphthylsulfonylamino)-3-[[(5R)-5-[4-(2-pyridylamino)butyl]4,5-dihydroisoxazole-3-carbonyl (2S)-2-(1-naphthylsulfonylamino)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 160 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 160 0.25 Binding ≤ 1μM
Z104292 Z104292 Integrin Alpha-V/beta-3 160 0.25 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) 0.69 7.38 -67.84 4 11 0 163 539.614 13 ↓
Mid Mid (pH 6-8) 0.69 6.91 -52.13 3 11 -1 162 538.606 13 ↓

Analogs

35474305
35474305
35474306
35474306

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Popular Name: 1-benzyl-1-[[(5R)-3-(4-dimethylaminophenyl)-4,5-dihydroisoxazol-5-yl]methyl]-3-(m-tolyl)urea 1-benzyl-1-[[(5R)-3-(4-dimethyla…

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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) 5.23 14.07 -21.58 1 6 0 57 442.563 7 ↓

Analogs

35474305
35474305
35474306
35474306

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Popular Name: 1-benzyl-1-[[(5S)-3-(4-dimethylaminophenyl)-4,5-dihydroisoxazol-5-yl]methyl]-3-(m-tolyl)urea 1-benzyl-1-[[(5S)-3-(4-dimethyla…

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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) 5.23 13.95 -22.26 1 6 0 57 442.563 7 ↓

Analogs

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Popular Name: N-[[(5S)-3-(4-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]acetamide N-[[(5S)-3-(4-fluorophenyl)-4,5-…

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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) 1.23 3.93 -12.18 1 4 0 51 236.246 3 ↓

Analogs

26822518
26822518

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Popular Name: N-[[(5R)-3-(4-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]acetamide N-[[(5R)-3-(4-fluorophenyl)-4,5-…

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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) 1.23 3.94 -12.02 1 4 0 51 236.246 3 ↓

Analogs

26822518
26822518

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Popular Name: N-[[(5S)-3-(3,4-difluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]acetamide N-[[(5S)-3-(3,4-difluorophenyl)-…

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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) 1.32 3.98 -14.95 1 4 0 51 254.236 3 ↓

Analogs

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Popular Name: 1-benzyl-3-(2,4-dimethoxyphenyl)-1-[[(5S)-3-(2-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]urea 1-benzyl-3-(2,4-dimethoxyphenyl)…

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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) 4.86 11.6 -16.49 1 7 0 72 463.509 8 ↓

Analogs

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Popular Name: 1-benzyl-3-(2,4-dimethoxyphenyl)-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]urea 1-benzyl-3-(2,4-dimethoxyphenyl)…

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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) 4.86 11.78 -24.2 1 7 0 72 463.509 8 ↓

Analogs

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Popular Name: (5S)-3-(5-chloro-2-thienyl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-4,5-dihydroisoxazole-5-carboxamide (5S)-3-(5-chloro-2-thienyl)-N-[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) 1.50 3.66 -13.15 2 6 0 80 325.777 5 ↓

Analogs

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Popular Name: (5R)-3-(5-chloro-2-thienyl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-4,5-dihydroisoxazole-5-carboxamide (5R)-3-(5-chloro-2-thienyl)-N-[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) 1.50 3.68 -14.06 2 6 0 80 325.777 5 ↓

Analogs

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Popular Name: (5S)-3-(2,4-dichlorophenyl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-4,5-dihydroisoxazole-5-carboxamide (5S)-3-(2,4-dichlorophenyl)-N-[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) 2.08 5.11 -17.04 2 6 0 80 354.193 5 ↓

Analogs

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Popular Name: (5R)-3-(2,4-dichlorophenyl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-4,5-dihydroisoxazole-5-carboxamide (5R)-3-(2,4-dichlorophenyl)-N-[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) 2.08 5.13 -17.91 2 6 0 80 354.193 5 ↓

Analogs

6695427
6695427
6695428
6695428

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Popular Name: (5S)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-3-phenyl-4,5-dihydroisoxazole-5-carboxamide (5S)-N-[2-oxo-2-(prop-2-ynylamin…

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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 3.94 -15.92 2 6 0 80 285.303 5 ↓

Analogs

6695427
6695427
6695428
6695428

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Popular Name: (5R)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-3-phenyl-4,5-dihydroisoxazole-5-carboxamide (5R)-N-[2-oxo-2-(prop-2-ynylamin…

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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 -16.89 2 6 0 80 285.303 5 ↓

Analogs

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Popular Name: 2-[(5S)-3-(3-methoxyphenyl)-4,5-dihydroisoxazol-5-yl]acetic 2-[(5S)-3-(3-methoxyphenyl)-4,5-…

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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) 1.47 5.95 -57.63 0 5 -1 71 234.231 4 ↓

Analogs

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Popular Name: 2-[(5R)-3-(3-methoxyphenyl)-4,5-dihydroisoxazol-5-yl]acetic 2-[(5R)-3-(3-methoxyphenyl)-4,5-…

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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) 1.47 5.94 -57.62 0 5 -1 71 234.231 4 ↓

Analogs

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Popular Name: (5S)-3-(4-propoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic (5S)-3-(4-propoxyphenyl)-4,5-dih…

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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 7.2 -48.7 0 5 -1 71 248.258 5 ↓

Analogs

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Popular Name: (5R)-3-(4-propoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic (5R)-3-(4-propoxyphenyl)-4,5-dih…

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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 7.19 -48.72 0 5 -1 71 248.258 5 ↓

Analogs

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Popular Name: (5S)-3-(3-propoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic (5S)-3-(3-propoxyphenyl)-4,5-dih…

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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) 2.08 7.2 -51.1 0 5 -1 71 248.258 5 ↓

Analogs

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Popular Name: (5R)-3-(3-propoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic (5R)-3-(3-propoxyphenyl)-4,5-dih…

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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) 2.08 7.18 -51.18 0 5 -1 71 248.258 5 ↓

Analogs

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Popular Name: N-[[(5S)-3-ethyl-4,5-dihydroisoxazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine N-[[(5S)-3-ethyl-4,5-dihydroisox…

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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) 3.12 7.66 -11.44 1 5 0 59 302.3 7 ↓

Analogs

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Popular Name: N-[[(5R)-3-ethyl-4,5-dihydroisoxazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine N-[[(5R)-3-ethyl-4,5-dihydroisox…

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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) 3.12 7.69 -11.53 1 5 0 59 302.3 7 ↓

Analogs

12410098
12410098

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Popular Name: 9,9-dimethyl-1-oxa-2-azaspiro[4.5]dec-2-en-7-one oxime 9,9-dimethyl-1-oxa-2-azaspiro[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) 1.78 2.45 -11.23 1 4 0 54 196.25 0 ↓
Ref Reference (pH 7) 1.78 2.44 -11.63 1 4 0 54 196.25 0 ↓

Analogs

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Popular Name: [4-[(5S)-3-[(4-fluorophenyl)methyl]4,5-dihydroisoxazole-5-carbonyl]piperazin-1-yl]-(2-methoxyphenyl) [4-[(5S)-3-[(4-fluorophenyl)meth…

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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) 2.66 1.28 -30.32 0 7 0 71 425.46 5 ↓

Analogs

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Popular Name: [4-[(5R)-3-[(4-fluorophenyl)methyl]4,5-dihydroisoxazole-5-carbonyl]piperazin-1-yl]-(2-methoxyphenyl) [4-[(5R)-3-[(4-fluorophenyl)meth…

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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) 2.66 1.22 -29.32 0 7 0 71 425.46 5 ↓

Analogs

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Popular Name: (5S)-3-benzyl-N-[2-(2-thienyl)ethyl]-4,5-dihydroisoxazole-5-carboxamide (5S)-3-benzyl-N-[2-(2-thienyl)et…

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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) 2.94 -0.95 -19.58 1 4 0 51 314.41 6 ↓

Analogs

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Popular Name: (5R)-3-benzyl-N-[2-(2-thienyl)ethyl]-4,5-dihydroisoxazole-5-carboxamide (5R)-3-benzyl-N-[2-(2-thienyl)et…

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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) 2.94 -0.95 -19.77 1 4 0 51 314.41 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) 1.92 1.16 -23.41 1 7 0 86 380.466 10 ↓

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) 1.92 1.16 -20.95 1 7 0 86 380.466 10 ↓

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) 1.92 1.16 -20.62 1 7 0 86 380.466 10 ↓

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) 1.92 1.16 -23.87 1 7 0 86 380.466 10 ↓

Analogs

11814648
11814648

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Popular Name: N-[[(5R)-3-[(3-fluorophenyl)methyl]-4,5-dihydroisoxazol-5-yl]methyl]-2-phenoxy-acetamide N-[[(5R)-3-[(3-fluorophenyl)meth…

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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) 3.06 0.25 -17.48 1 5 0 60 342.37 7 ↓

Analogs

11814646
11814646

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Popular Name: N-[[(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydroisoxazol-5-yl]methyl]-2-phenoxy-acetamide N-[[(5S)-3-[(3-fluorophenyl)meth…

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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) 3.06 0.21 -17.69 1 5 0 60 342.37 7 ↓

Analogs

11814898
11814898

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Popular Name: 1-[4-[(5S)-3-(1-naphthylmethyl)4,5-dihydroisoxazole-5-carbonyl]piperazin-1-yl]ethanone 1-[4-[(5S)-3-(1-naphthylmethyl)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) 1.89 0.34 -23.04 0 6 0 62 365.433 3 ↓

Analogs

11814897
11814897

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Popular Name: 1-[4-[(5R)-3-(1-naphthylmethyl)4,5-dihydroisoxazole-5-carbonyl]piperazin-1-yl]ethanone 1-[4-[(5R)-3-(1-naphthylmethyl)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) 1.89 0.43 -27.74 0 6 0 62 365.433 3 ↓

Analogs

11814953
11814953

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Popular Name: (5R)-N-[(5-chloro-2-thienyl)methyl]-3-[(3-methoxyphenyl)methyl]-4,5-dihydroisoxazole-5-carboxamide (5R)-N-[(5-chloro-2-thienyl)meth…

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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) 3.37 -1.37 -17.28 1 5 0 60 364.854 6 ↓

Analogs

11814951
11814951

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Popular Name: (5S)-N-[(5-chloro-2-thienyl)methyl]-3-[(3-methoxyphenyl)methyl]-4,5-dihydroisoxazole-5-carboxamide (5S)-N-[(5-chloro-2-thienyl)meth…

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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) 3.37 -1.36 -18.45 1 5 0 60 364.854 6 ↓

Analogs

11815065
11815065

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Popular Name: (5S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-benzyl-4,5-dihydroisoxazole-5-carboxamide (5S)-N-(2,1,3-benzothiadiazol-5-…

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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) 2.71 -3.34 -19.25 1 6 0 76 352.419 5 ↓

Analogs

11815063
11815063

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Popular Name: (5R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-benzyl-4,5-dihydroisoxazole-5-carboxamide (5R)-N-(2,1,3-benzothiadiazol-5-…

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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) 2.71 -3.34 -20.07 1 6 0 76 352.419 5 ↓

Analogs

11815508
11815508

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Popular Name: (5S)-N-cyclopropyl-3-(1-naphthylmethyl)-4,5-dihydroisoxazole-5-carboxamide (5S)-N-cyclopropyl-3-(1-naphthyl…

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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) 2.76 -0.55 -19.38 1 4 0 51 294.354 4 ↓

Parameters Provided:

ring.id = 1888
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 = 1888 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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