UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)sulfamoyl]-N,N,2-trimethyl-benzamide 5-[(1,5-dimethyl-3-oxo-2-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) 1.44 7.33 -24.13 1 8 0 93 428.514 5 ↓
Hi High (pH 8-9.5) 1.44 7.78 -69.7 0 8 -1 95 427.506 5 ↓

Analogs

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Popular Name: 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-methyl-sulfamoyl]-N,N-diethyl-benzamide 4-chloro-3-[(1,5-dimethyl-3-oxo-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.66 9.92 -32.31 0 8 0 85 491.013 7 ↓

Analogs

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Popular Name: 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-methyl-sulfamoyl]-N,N-diethyl-benzamide 2-chloro-5-[(1,5-dimethyl-3-oxo-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.66 10 -25.2 0 8 0 85 491.013 7 ↓

Analogs

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Popular Name: 2-bromo-N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)benzenesulfonamide 2-bromo-N-(1,5-dimethyl-3-oxo-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.85 7.81 -27.64 1 6 0 73 422.304 4 ↓
Hi High (pH 8-9.5) 2.85 7.87 -65.45 0 6 -1 75 421.296 4 ↓

Analogs

25463959
25463959

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Popular Name: 2,5-difluoro-N-(5-isopropyl-1-methyl-3-oxo-2-phenyl-pyrazol-4-yl)benzenesulfonamide 2,5-difluoro-N-(5-isopropyl-1-me…

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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) 3.40 7.85 -20.67 1 6 0 73 407.442 5 ↓
Hi High (pH 8-9.5) 3.40 7.92 -60.05 0 6 -1 75 406.434 5 ↓

Analogs

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Popular Name: N-(2-diethylaminoethyl)-5-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)sulfamoyl]-2-methyl-benzamide N-(2-diethylaminoethyl)-5-[(1,5-…

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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) 2.44 9.4 -61.78 3 9 1 107 500.645 10 ↓
Hi High (pH 8-9.5) 2.44 7.18 -26.04 2 9 0 105 499.637 10 ↓
Hi High (pH 8-9.5) 2.44 9.46 -71.96 2 9 0 109 499.637 10 ↓

Analogs

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Popular Name: 4-bromo-3-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)sulfamoyl]benzoic 4-bromo-3-[(1,5-dimethyl-3-oxo-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.74 6.91 -76.51 1 8 -1 113 465.305 5 ↓
Hi High (pH 8-9.5) 2.74 6.99 -130.65 0 8 -2 115 464.297 5 ↓

Analogs

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Popular Name: 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-methyl-sulfamoyl]-N-prop-2-ynyl-benzamide 4-chloro-3-[(1,5-dimethyl-3-oxo-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.30 8.02 -30.32 1 8 0 93 472.954 6 ↓

Analogs

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Popular Name: N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-4-[[(1S)-2-hydroxy-1,2-dimethyl-propyl]amino]-3-nitro-b N-(1,5-dimethyl-3-oxo-2-phenyl-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.01 6.53 -20.45 3 11 0 151 489.554 8 ↓
Hi High (pH 8-9.5) 3.01 6.89 -69.25 2 11 -1 153 488.546 8 ↓

Analogs

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Popular Name: N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-4-[[(1R)-2-hydroxy-1,2-dimethyl-propyl]amino]-3-nitro-b N-(1,5-dimethyl-3-oxo-2-phenyl-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.01 6.42 -21.98 3 11 0 151 489.554 8 ↓
Hi High (pH 8-9.5) 3.01 6.78 -71.35 2 11 -1 153 488.546 8 ↓

Analogs

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Popular Name: N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-4-[[(2S)-2-hydroxy-2-methyl-butyl]amino]-3-nitro-benzen N-(1,5-dimethyl-3-oxo-2-phenyl-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.52 6.19 -30.67 3 11 0 151 489.554 9 ↓
Hi High (pH 8-9.5) 2.52 6.73 -71.15 2 11 -1 153 488.546 9 ↓

Analogs

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Popular Name: N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-4-[[(2R)-2-hydroxy-2-methyl-butyl]amino]-3-nitro-benzen N-(1,5-dimethyl-3-oxo-2-phenyl-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.52 6.19 -30.58 3 11 0 151 489.554 9 ↓
Hi High (pH 8-9.5) 2.52 6.76 -71.1 2 11 -1 153 488.546 9 ↓

Analogs

25463948
25463948
25463964
25463964
25525617
25525617
25525624
25525624
25525636
25525636

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Popular Name: 4-acetyl-N-(5-isopropyl-1-methyl-3-oxo-2-phenyl-pyrazol-4-yl)benzenesulfonamide 4-acetyl-N-(5-isopropyl-1-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) 3.05 8.29 -21.94 1 7 0 90 413.499 6 ↓
Hi High (pH 8-9.5) 3.05 8.36 -58.63 0 7 -1 92 412.491 6 ↓

Analogs

8660857
8660857

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Popular Name: N-(5-isopropyl-1-methyl-3-oxo-2-phenyl-pyrazol-4-yl)-4-methoxy-3-nitro-benzenesulfonamide N-(5-isopropyl-1-methyl-3-oxo-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.09 8.61 -21.48 1 10 0 128 446.485 7 ↓
Hi High (pH 8-9.5) 3.09 8.66 -55.6 0 10 -1 130 445.477 7 ↓

Analogs

23054872
23054872
22835046
22835046
24992212
24992212
23053497
23053497

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Popular Name: N-(5-isopropyl-1-methyl-3-oxo-2-phenyl-pyrazol-4-yl)-N',N'-dimethyl-benzene-1,4-disulfonamide N-(5-isopropyl-1-methyl-3-oxo-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 5.8 -25.7 1 9 0 110 478.596 7 ↓
Hi High (pH 8-9.5) 2.46 5.87 -61.67 0 9 -1 113 477.588 7 ↓

Analogs

12536090
12536090
23054872
23054872
7052120
7052120

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Popular Name: 2,3,4-trifluoro-N-(5-isopropyl-1-methyl-3-oxo-2-phenyl-pyrazol-4-yl)benzenesulfonamide 2,3,4-trifluoro-N-(5-isopropyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.50 7.99 -23.66 1 6 0 73 425.432 5 ↓
Hi High (pH 8-9.5) 3.50 8.04 -57.04 0 6 -1 75 424.424 5 ↓

Analogs

23081024
23081024
24992212
24992212
1414090
1414090

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Popular Name: 4-[(5-isopropyl-1-methyl-3-oxo-2-phenyl-pyrazol-4-yl)sulfamoyl]benzoic 4-[(5-isopropyl-1-methyl-3-oxo-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.06 7.43 -66.89 1 8 -1 113 414.463 6 ↓
Hi High (pH 8-9.5) 3.06 7.5 -116.9 0 8 -2 115 413.455 6 ↓

Analogs

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Popular Name: N-(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)-3,4-dimethyl-benzenesulfonamide N-(3-keto-1,5-dimethyl-2-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) 2.92 -1.81 -22.88 1 6 0 73 371.462 4 ↓
Hi High (pH 8-9.5) 2.92 -1.32 -62.61 0 6 -1 75 370.454 4 ↓

Parameters Provided:

ring.id = 87602
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 = 87602 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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