UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1846468
1846468

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Popular Name: sal- sal-

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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) 2.91 4.19 -18.63 0 6 0 78 312.277 5 ↓

Analogs

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Popular Name: 3-(4-chlorophenyl)-3-(4-tert-butylcyclohexoxy)-isobenzofuran-1-one 3-(4-chlorophenyl)-3-(4-tert-but…

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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) 6.86 3.01 -9.02 0 3 0 35 398.93 4 ↓

Analogs

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Popular Name: 3-(4-chlorophenyl)-3-(4-tert-butylcyclohexoxy)-isobenzofuran-1-one 3-(4-chlorophenyl)-3-(4-tert-but…

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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) 6.86 14.34 -8.86 0 3 0 36 398.93 4 ↓

Analogs

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Popular Name: 2-(2-methoxyphenyl)-5-(m-tolyl)-8-oxa-5-azabicyclo[4.3.0]non-10-ene-4,9-dione 2-(2-methoxyphenyl)-5-(m-tolyl)-…

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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) 1.75 2.95 -13.25 0 5 0 55 349.386 3 ↓

Analogs

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Popular Name: 2-(2-methoxyphenyl)-5-(m-tolyl)-8-oxa-5-azabicyclo[4.3.0]non-10-ene-4,9-dione 2-(2-methoxyphenyl)-5-(m-tolyl)-…

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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) 1.75 2.97 -13.44 0 5 0 55 349.386 3 ↓

Analogs

16603229
16603229
16603231
16603231
6702032
6702032
6702033
6702033

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Popular Name: 5-(m-tolyl)-2-phenyl-8-oxa-5-azabicyclo[4.3.0]non-10-ene-4,9-dione 5-(m-tolyl)-2-phenyl-8-oxa-5-aza…

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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) 2.21 2.79 -11.69 0 4 0 46 319.36 2 ↓

Analogs

16603229
16603229
16603231
16603231
6702032
6702032
6702033
6702033

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Popular Name: 5-(m-tolyl)-2-phenyl-8-oxa-5-azabicyclo[4.3.0]non-10-ene-4,9-dione 5-(m-tolyl)-2-phenyl-8-oxa-5-aza…

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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) 2.21 2.83 -11.73 0 4 0 46 319.36 2 ↓

Analogs

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Popular Name: (1S)-1-hydroxy-3-oxo-1H-isobenzofuran-4-carboxylic (1S)-1-hydroxy-3-oxo-1H-isobenzo…

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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) 0.42 3.25 -61.58 1 5 -1 87 193.134 1 ↓

Analogs

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Popular Name: (1R)-1-hydroxy-3-oxo-1H-isobenzofuran-4-carboxylic (1R)-1-hydroxy-3-oxo-1H-isobenzo…

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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) 0.42 3.25 -61.58 1 5 -1 87 193.134 1 ↓

Analogs

8980316
8980316

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Popular Name: 3-[2-(5-methyl-2-furyl)-2-oxo-ethyl]-3H-isobenzofuran-1-one 3-[2-(5-methyl-2-furyl)-2-oxo-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) 2.44 2.85 -14.78 0 4 0 56 256.257 3 ↓

Analogs

8980315
8980315

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Popular Name: 3-[2-(5-methyl-2-furyl)-2-oxo-ethyl]-3H-isobenzofuran-1-one 3-[2-(5-methyl-2-furyl)-2-oxo-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) 2.44 2.9 -15.52 0 4 0 56 256.257 3 ↓

Analogs

8980321
8980321
34612071
34612071
34612073
34612073
2197727
2197727
2197729
2197729

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Popular Name: 3-[2-(2,5-dimethylphenyl)-2-oxo-ethyl]-3H-isobenzofuran-1-one 3-[2-(2,5-dimethylphenyl)-2-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) 3.78 2.87 -15.76 0 3 0 43 280.323 3 ↓

Analogs

34612071
34612071
34612073
34612073
8980320
8980320
2197727
2197727

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Popular Name: 3-[2-(2,5-dimethylphenyl)-2-oxo-ethyl]-3H-isobenzofuran-1-one 3-[2-(2,5-dimethylphenyl)-2-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) 3.78 2.91 -15.54 0 3 0 43 280.323 3 ↓

Analogs

44827130
44827130
2330290
2330290
2330293
2330293

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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) 3.44 8.21 -16.73 1 6 0 82 359.403 6 ↓

Analogs

44827127
44827127
2330290
2330290

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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) 3.44 8.2 -15.17 1 6 0 82 359.403 6 ↓

Analogs

44827135
44827135
4384832
4384832
4384833
4384833

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Popular Name: O4-ethyl O4-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) 3.38 8.29 -15.44 1 7 0 91 375.402 7 ↓

Analogs

44827133
44827133
4384832
4384832

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Popular Name: O4-ethyl O4-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) 3.38 8.26 -13.92 1 7 0 91 375.402 7 ↓

Analogs

44827141
44827141
44827148
44827148
44827151
44827151

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Popular Name: O4-butyl O4-butyl

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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) 4.44 9.87 -15.03 1 7 0 91 403.456 9 ↓

Analogs

44827148
44827148
44827151
44827151
44827138
44827138

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Popular Name: O4-butyl O4-butyl

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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) 4.44 9.84 -13.61 1 7 0 91 403.456 9 ↓

Analogs

44827151
44827151
44827160
44827160
44827163
44827163
44827138
44827138
44827141
44827141

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Popular Name: O4-butyl O4-butyl

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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) 4.82 10.79 -14.76 1 7 0 91 417.483 10 ↓

Analogs

44827160
44827160
44827163
44827163
44827138
44827138
44827141
44827141

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Popular Name: O4-butyl O4-butyl

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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) 4.82 10.77 -13.29 1 7 0 91 417.483 10 ↓

Analogs

44827157
44827157
4384832
4384832
4384833
4384833

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Popular Name: O2-tert-butyl O2-tert-butyl

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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) 4.56 10.34 -14.74 1 7 0 91 417.483 8 ↓

Analogs

4384832
4384832
4384833
4384833

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Popular Name: O2-tert-butyl O2-tert-butyl

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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) 4.56 10.3 -13.16 1 7 0 91 417.483 8 ↓

Analogs

44827163
44827163
44827148
44827148
44827151
44827151

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Popular Name: O4-butyl O4-butyl

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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) 5.63 11.91 -14.32 1 7 0 91 445.537 10 ↓

Analogs

44827148
44827148
44827151
44827151

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Popular Name: O4-butyl O4-butyl

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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) 5.63 11.88 -12.83 1 7 0 91 445.537 10 ↓

Analogs

44827169
44827169

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Popular Name: O2-allyl O2-allyl

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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) 5.08 11.37 -14.53 1 7 0 91 429.494 11 ↓

Analogs

44827166
44827166

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Popular Name: O2-allyl O2-allyl

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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) 5.08 11.34 -13.12 1 7 0 91 429.494 11 ↓

Analogs

44827176
44827176
44827179
44827179
44827182
44827182
44827185
44827185
44827188
44827188

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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) 4.58 10.22 -14.08 1 5 0 65 371.458 5 ↓

Analogs

44827179
44827179
44827182
44827182
44827185
44827185
44827188
44827188
44827191
44827191

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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) 4.58 10.21 -12.4 1 5 0 65 371.458 5 ↓

Analogs

44827182
44827182
44827185
44827185
44827188
44827188
44827191
44827191
44827194
44827194

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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) 4.58 10.22 -14.02 1 5 0 65 371.458 5 ↓

Analogs

44827185
44827185
44827188
44827188
44827191
44827191
44827194
44827194
44827172
44827172

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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) 4.58 10.21 -12.39 1 5 0 65 371.458 5 ↓

Analogs

44827188
44827188
44827191
44827191
44827194
44827194
44827172
44827172
44827176
44827176

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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) 5.91 11.65 -13.74 1 5 0 65 413.539 6 ↓

Analogs

44827191
44827191
44827194
44827194
44827172
44827172
44827176
44827176

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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) 5.91 11.63 -12.09 1 5 0 65 413.539 6 ↓

Analogs

44827194
44827194
44827172
44827172
44827176
44827176

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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) 5.91 11.65 -13.72 1 5 0 65 413.539 6 ↓

Analogs

44827172
44827172
44827176
44827176

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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) 5.91 11.63 -12.1 1 5 0 65 413.539 6 ↓

Analogs

44827200
44827200

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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) 4.84 10.54 -18.04 2 7 0 94 450.516 7 ↓

Analogs

44827197
44827197

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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) 4.84 10.52 -16.83 2 7 0 94 450.516 7 ↓

Analogs

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Popular Name: 4-(3-furyl)-7-[[3-[(1S,3R,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]phenyl]methoxy]-3H-benzo[f 4-(3-furyl)-7-[[3-[(1S,3R,5R)-3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 340 0.25 Binding ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 7 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 140 0.27 Binding ≤ 1μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 140 0.27 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 180 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) 4.58 9.27 -16.12 1 7 0 87 484.504 5 ↓

Analogs

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Popular Name: 7-[[3-[(2R,6R)-4-hydroxy-2,6-dimethyl-tetrahydropyran-4-yl]phenyl]methoxy]-4-phenyl-3H-benzo[f]isobe 7-[[3-[(2R,6R)-4-hydroxy-2,6-dim…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 180 0.26 Binding ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 900 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 180 0.26 Binding ≤ 1μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 180 0.26 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 3 0.32 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) 6.55 13.92 -13.17 1 5 0 65 494.587 5 ↓

Analogs

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Popular Name: 7-[[3-[(2S,6S)-4-hydroxy-2,6-dimethyl-tetrahydropyran-4-yl]phenyl]methoxy]-4-phenyl-3H-benzo[f]isobe 7-[[3-[(2S,6S)-4-hydroxy-2,6-dim…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 180 0.26 Binding ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 900 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 180 0.26 Binding ≤ 1μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 180 0.26 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 3 0.32 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) 6.55 13.91 -13.66 1 5 0 65 494.587 5 ↓

Analogs

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Popular Name: (2R)-3,3,3-trifluoro-2-hydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-isobenzofuran- (2R)-3,3,3-trifluoro-2-hydroxy-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) 3.38 8.09 -14.06 2 6 0 85 435.398 7 ↓

Analogs

28526448
28526448

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Popular Name: (2S)-3,3,3-trifluoro-2-hydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-isobenzofuran- (2S)-3,3,3-trifluoro-2-hydroxy-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) 3.38 7.69 -13.26 2 6 0 85 435.398 7 ↓

Analogs

28526448
28526448

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Popular Name: (2R)-3,3,3-trifluoro-2-[[1-(5-fluoro-2-methoxy-phenyl)cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-isob (2R)-3,3,3-trifluoro-2-[[1-(5-fl…

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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) 3.52 7.65 -14.97 2 6 0 85 453.388 7 ↓

Analogs

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Popular Name: (2S)-3,3,3-trifluoro-2-[[1-(5-fluoro-2-methoxy-phenyl)cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-isob (2S)-3,3,3-trifluoro-2-[[1-(5-fl…

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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) 3.52 7.76 -14.61 2 6 0 85 453.388 7 ↓

Analogs

28526448
28526448

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Popular Name: (2R)-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(1-oxo-3H-isobenzofuran-5-yl)-2-(trifluoromethyl)penta (2R)-2-hydroxy-4-(2-methoxypheny…

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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) 4.11 7.13 -17.01 2 6 0 85 437.414 7 ↓

Analogs

28526448
28526448

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Popular Name: (2S)-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(1-oxo-3H-isobenzofuran-5-yl)-2-(trifluoromethyl)penta (2S)-2-hydroxy-4-(2-methoxypheny…

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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) 4.11 7.26 -15.46 2 6 0 85 437.414 7 ↓

Analogs

28526448
28526448

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Popular Name: (2R)-4-(2-ethoxy-5-fluoro-phenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-isobenzofuran-5-yl)-2-(trifluoromet (2R)-4-(2-ethoxy-5-fluoro-phenyl…

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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) 4.63 8.21 -18.22 2 6 0 85 469.431 8 ↓

Analogs

28526448
28526448

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Popular Name: (2S)-4-(2-ethoxy-5-fluoro-phenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-isobenzofuran-5-yl)-2-(trifluoromet (2S)-4-(2-ethoxy-5-fluoro-phenyl…

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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) 4.63 8.17 -16.67 2 6 0 85 469.431 8 ↓

Analogs

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Popular Name: (2R)-4-(1,3-benzodioxol-5-yl)-3-[(4-methoxy-3-methyl-phenyl)methyl]-2-(4-methoxyphenyl)-2H-furan-5-o (2R)-4-(1,3-benzodioxol-5-yl)-3-…

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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) 5.60 12.34 -17.35 0 6 0 63 444.483 6 ↓

Analogs

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Popular Name: (2S)-4-(1,3-benzodioxol-5-yl)-3-[(4-methoxy-3-methyl-phenyl)methyl]-2-(4-methoxyphenyl)-2H-furan-5-o (2S)-4-(1,3-benzodioxol-5-yl)-3-…

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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) 5.60 11.95 -20.03 0 6 0 63 444.483 6 ↓

Parameters Provided:

ring.id = 466
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 = 466 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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