UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20898924
20898924

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Popular Name: 5-[(5S)-5-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidin-4-o 5-[(5S)-5-(4-ethoxyphenyl)-4,5-d…

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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) 0.86 5.06 -10.4 3 7 0 88 346.412 3 ↓
Mid Mid (pH 6-8) 1.32 3.38 -51.39 2 7 -1 91 345.404 3 ↓

Analogs

20898922
20898922

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Popular Name: 5-[(5R)-5-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidin-4-o 5-[(5R)-5-(4-ethoxyphenyl)-4,5-d…

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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) 0.86 4.94 -9.5 3 7 0 88 346.412 3 ↓
Mid Mid (pH 6-8) 1.32 3.38 -51.4 2 7 -1 91 345.404 3 ↓

Analogs

20898928
20898928

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Popular Name: 6-hydroxy-3-methyl-2-thioxo-5-[(5S)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-pyrim 6-hydroxy-3-methyl-2-thioxo-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) 0.06 3.38 -19.54 3 9 0 107 392.437 4 ↓
Mid Mid (pH 6-8) 0.51 2.33 -54.44 2 9 -1 110 391.429 4 ↓

Analogs

20898926
20898926

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Popular Name: 6-hydroxy-3-methyl-2-thioxo-5-[(5R)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-pyrim 6-hydroxy-3-methyl-2-thioxo-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) 0.06 3.39 -19.77 3 9 0 107 392.437 4 ↓
Mid Mid (pH 6-8) 0.51 2.34 -55.43 2 9 -1 110 391.429 4 ↓

Analogs

20898932
20898932

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Popular Name: 5-[(5S)-5-(4-dimethylaminophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimi 5-[(5S)-5-(4-dimethylaminophenyl…

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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) 0.53 5.12 -8.56 3 7 0 82 345.428 2 ↓
Mid Mid (pH 6-8) 0.98 3.27 -42.93 2 7 -1 85 344.42 2 ↓
Lo Low (pH 4.5-6) 0.53 5.88 -87.45 4 7 0 83 346.436 2 ↓

Analogs

20898930
20898930

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Popular Name: 5-[(5R)-5-(4-dimethylaminophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimi 5-[(5R)-5-(4-dimethylaminophenyl…

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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) 0.53 5.21 -9.38 3 7 0 82 345.428 2 ↓
Mid Mid (pH 6-8) 0.98 3.37 -44.27 2 7 -1 85 344.42 2 ↓
Lo Low (pH 4.5-6) 0.53 5.97 -85.29 4 7 0 83 346.436 2 ↓

Analogs

20898936
20898936
20898948
20898948
20898950
20898950

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Popular Name: 6-hydroxy-5-[(5S)-5-(4-hydroxy-3-methoxy-phenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-methyl-2-thioxo-1H-p 6-hydroxy-5-[(5S)-5-(4-hydroxy-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) -0.24 1.85 -11.91 4 8 0 108 348.384 2 ↓
Mid Mid (pH 6-8) 0.22 0.44 -53.58 3 8 -1 111 347.376 2 ↓

Analogs

20898948
20898948
20898950
20898950
20898934
20898934

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Popular Name: 6-hydroxy-5-[(5R)-5-(4-hydroxy-3-methoxy-phenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-methyl-2-thioxo-1H-p 6-hydroxy-5-[(5R)-5-(4-hydroxy-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) -0.24 1.93 -12.55 4 8 0 108 348.384 2 ↓
Mid Mid (pH 6-8) 0.22 0.44 -53.59 3 8 -1 111 347.376 2 ↓

Analogs

20898940
20898940

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Popular Name: 6-hydroxy-5-[(5S)-5-(4-isopropylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-methyl-2-thioxo-1H-pyrimidin- 6-hydroxy-5-[(5S)-5-(4-isopropyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.94 6.77 -8.37 3 6 0 79 344.44 2 ↓
Mid Mid (pH 6-8) 2.39 5.09 -50.2 2 6 -1 82 343.432 2 ↓

Analogs

20898938
20898938

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Popular Name: 6-hydroxy-5-[(5R)-5-(4-isopropylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-methyl-2-thioxo-1H-pyrimidin- 6-hydroxy-5-[(5R)-5-(4-isopropyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.94 6.63 -7.65 3 6 0 79 344.44 2 ↓
Mid Mid (pH 6-8) 2.39 5.09 -50.19 2 6 -1 82 343.432 2 ↓

Analogs

20898945
20898945

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Popular Name: 5-[(5R)-5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidin-4-on 5-[(5R)-5-(4-bromophenyl)-4,5-di…

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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 4.84 -14.37 3 6 0 79 381.255 1 ↓
Mid Mid (pH 6-8) 1.69 3.79 -50.44 2 6 -1 82 380.247 1 ↓

Analogs

20898943
20898943

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Popular Name: 5-[(5S)-5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidin-4-on 5-[(5S)-5-(4-bromophenyl)-4,5-di…

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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 4.84 -14.38 3 6 0 79 381.255 1 ↓
Mid Mid (pH 6-8) 1.69 3.79 -50.43 2 6 -1 82 380.247 1 ↓

Analogs

20898950
20898950
20898934
20898934
20898936
20898936

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Popular Name: 6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxy-phenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-methyl-2-thioxo-1H-p 6-hydroxy-5-[(5S)-5-(3-hydroxy-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) -0.24 1.86 -11.89 4 8 0 108 348.384 2 ↓
Mid Mid (pH 6-8) 0.22 0.28 -56.49 3 8 -1 111 347.376 2 ↓

Analogs

20898934
20898934
20898936
20898936
20898948
20898948

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Popular Name: 6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxy-phenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-methyl-2-thioxo-1H-p 6-hydroxy-5-[(5R)-5-(3-hydroxy-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) -0.24 1.93 -12.15 4 8 0 108 348.384 2 ↓
Mid Mid (pH 6-8) 0.22 0.3 -56.45 3 8 -1 111 347.376 2 ↓

Analogs

20898954
20898954

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Popular Name: 6-hydroxy-5-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-methyl-2-thioxo-1H-pyrimidin-4- 6-hydroxy-5-[(5S)-5-(2-methoxyph…

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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) 0.43 4.08 -8.6 3 7 0 88 332.385 2 ↓
Mid Mid (pH 6-8) 0.89 2.62 -51.05 2 7 -1 91 331.377 2 ↓

Analogs

20898952
20898952

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Popular Name: 6-hydroxy-5-[(5R)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-methyl-2-thioxo-1H-pyrimidin-4- 6-hydroxy-5-[(5R)-5-(2-methoxyph…

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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) 0.43 4.25 -8.59 3 7 0 88 332.385 2 ↓
Mid Mid (pH 6-8) 0.89 2.61 -50.87 2 7 -1 91 331.377 2 ↓

Analogs

20898958
20898958

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Popular Name: 5-[(5S)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidin-4-o 5-[(5S)-5-(2-ethoxyphenyl)-4,5-d…

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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) 0.81 5.19 -8.4 3 7 0 88 346.412 3 ↓
Mid Mid (pH 6-8) 1.27 3.52 -50.93 2 7 -1 91 345.404 3 ↓

Analogs

20898956
20898956

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Popular Name: 5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidin-4-o 5-[(5R)-5-(2-ethoxyphenyl)-4,5-d…

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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) 0.81 5 -8.35 3 7 0 88 346.412 3 ↓
Mid Mid (pH 6-8) 1.27 3.51 -50.95 2 7 -1 91 345.404 3 ↓

Analogs

20898962
20898962

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Popular Name: 3-butyl-5-[(5R)-5-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-thioxo-1H-pyrimidin-4-on 3-butyl-5-[(5R)-5-(4-ethoxypheny…

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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) 2.30 6.86 -14.02 3 7 0 88 388.493 6 ↓
Mid Mid (pH 6-8) 2.75 5.81 -52 2 7 -1 91 387.485 6 ↓

Analogs

20898960
20898960

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Popular Name: 3-butyl-5-[(5S)-5-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-thioxo-1H-pyrimidin-4-on 3-butyl-5-[(5S)-5-(4-ethoxypheny…

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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) 2.30 6.86 -14.03 3 7 0 88 388.493 6 ↓
Mid Mid (pH 6-8) 2.75 5.81 -52.05 2 7 -1 91 387.485 6 ↓

Analogs

20898967
20898967

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Popular Name: 3-butyl-5-[(5R)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-thioxo-1H-pyrimidin 3-butyl-5-[(5R)-5-(2,4-dimethoxy…

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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) 1.90 5.39 -13.84 3 8 0 97 404.492 6 ↓
Mid Mid (pH 6-8) 2.36 4.34 -52.49 2 8 -1 100 403.484 6 ↓

Analogs

20898965
20898965

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Popular Name: 3-butyl-5-[(5S)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-thioxo-1H-pyrimidin 3-butyl-5-[(5S)-5-(2,4-dimethoxy…

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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) 1.90 5.4 -14.12 3 8 0 97 404.492 6 ↓
Mid Mid (pH 6-8) 2.36 4.35 -52.94 2 8 -1 100 403.484 6 ↓

Analogs

20898972
20898972

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Popular Name: 3-butyl-6-hydroxy-5-[(5R)-5-(4-isopropylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-thioxo-1H-pyrimidin-4 3-butyl-6-hydroxy-5-[(5R)-5-(4-i…

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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 8.57 -12.07 3 6 0 79 386.521 5 ↓
Mid Mid (pH 6-8) 3.83 7.52 -50.88 2 6 -1 82 385.513 5 ↓

Analogs

20898969
20898969

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Popular Name: 3-butyl-6-hydroxy-5-[(5S)-5-(4-isopropylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-thioxo-1H-pyrimidin-4 3-butyl-6-hydroxy-5-[(5S)-5-(4-i…

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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 8.57 -12.16 3 6 0 79 386.521 5 ↓
Mid Mid (pH 6-8) 3.83 7.52 -50.85 2 6 -1 82 385.513 5 ↓

Parameters Provided:

ring.id = 81638
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 = 81638 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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