UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4Z)-4-[(4-bromophenyl)hydrazono]-5-(trifluoromethyl)-2H-pyrazol-3-one (4Z)-4-[(4-bromophenyl)hydrazono…

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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) 3.56 1.82 -36.56 1 5 -1 73 334.075 3 ↓
Lo Low (pH 4.5-6) 3.10 3.45 -4.24 2 5 0 70 335.083 3 ↓

Analogs

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Popular Name: (4Z)-4-[(3-fluorophenyl)hydrazono]-5-methyl-2H-pyrazol-3-one (4Z)-4-[(3-fluorophenyl)hydrazon…

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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) 1.98 0.88 -47.33 1 5 -1 73 219.199 2 ↓
Mid Mid (pH 6-8) 1.52 2.51 -7.89 2 5 0 70 220.207 2 ↓

Analogs

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Popular Name: 2-[(N'Z)-N'-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)hydrazino]benzoic 2-[(N'Z)-N'-(3-methyl-5-oxo-1H-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) 1.88 1.5 -129.67 1 7 -2 113 244.21 3 ↓
Mid Mid (pH 6-8) 1.42 3.13 -60.23 2 7 -1 110 245.218 3 ↓

Analogs

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Popular Name: (4Z)-4-[(2,5-dichlorophenyl)hydrazono]-5-(trifluoromethyl)-2H-pyrazol-3-one (4Z)-4-[(2,5-dichlorophenyl)hydr…

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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) 4.03 2.26 -38.76 1 5 -1 73 324.069 3 ↓
Lo Low (pH 4.5-6) 3.58 3.89 -4.72 2 5 0 70 325.077 3 ↓
Lo Low (pH 4.5-6) 3.58 3.91 -5.85 2 5 0 70 325.077 3 ↓

Analogs

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Popular Name: 4-(3-Nitro-phenylazo)-5-trifluoromethyl-2,4-dihydro-pyrazol-3-one 4-(3-Nitro-phenylazo)-5-trifluor…

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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) 2.68 1.9 -39.88 1 8 -1 119 300.176 4 ↓
Mid Mid (pH 6-8) 3.41 1.35 -115.33 0 8 -2 121 299.168 4 ↓
Mid Mid (pH 6-8) 3.41 0.48 -102.62 0 8 -2 121 299.168 4 ↓

Analogs

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Popular Name: (4Z)-4-[(5-phenyl-2H-pyrazol-3-yl)hydrazono]-5-(trifluoromethyl)-2H-pyrazol-3-one (4Z)-4-[(5-phenyl-2H-pyrazol-3-y…

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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) 2.93 2.06 -35.98 2 7 -1 102 321.242 4 ↓
Mid Mid (pH 6-8) 2.29 3 -8.67 3 7 0 96 322.25 5 ↓

Analogs

4293187
4293187

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Popular Name: 4-hydroxy-1-methyl-3-[(4Z)-5-oxo-4-(phenylhydrazono)-1H-pyrazol-3-yl]quinolin-2-one 4-hydroxy-1-methyl-3-[(4Z)-5-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) 2.12 2.87 -142.09 1 8 -2 118 359.345 3 ↓
Lo Low (pH 4.5-6) 1.67 4.39 -53.75 2 8 -1 115 360.353 3 ↓

Analogs

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Popular Name: 4-hydroxy-1-methyl-3-[(4Z)-4-[(4-nitrophenyl)hydrazono]-5-oxo-1H-pyrazol-3-yl]quinolin-2-one 4-hydroxy-1-methyl-3-[(4Z)-4-[(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) 2.08 3.21 -127.09 1 11 -2 164 404.342 4 ↓
Mid Mid (pH 6-8) 1.62 4.88 -51.72 2 11 -1 161 405.35 4 ↓

Analogs

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Popular Name: 3-[(4Z)-4-[(2-chlorophenyl)hydrazono]-5-oxo-1H-pyrazol-3-yl]-4-hydroxy-1-methyl-quinolin-2-one 3-[(4Z)-4-[(2-chlorophenyl)hydra…

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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) 2.75 3.4 -142.7 1 8 -2 118 393.79 3 ↓
Lo Low (pH 4.5-6) 2.30 4.94 -53.76 2 8 -1 115 394.798 3 ↓

Analogs

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Popular Name: 3-[(4Z)-4-[(3-chlorophenyl)hydrazono]-5-oxo-1H-pyrazol-3-yl]-4-hydroxy-1-methyl-quinolin-2-one 3-[(4Z)-4-[(3-chlorophenyl)hydra…

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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) 2.78 3.38 -136.42 1 8 -2 118 393.79 3 ↓
Lo Low (pH 4.5-6) 2.32 4.91 -50.01 2 8 -1 115 394.798 3 ↓

Analogs

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Popular Name: 3-[(4Z)-4-[(4-chlorophenyl)hydrazono]-5-oxo-1H-pyrazol-3-yl]-4-hydroxy-1-methyl-quinolin-2-one 3-[(4Z)-4-[(4-chlorophenyl)hydra…

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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) 2.80 3.38 -134.57 1 8 -2 118 393.79 3 ↓
Lo Low (pH 4.5-6) 2.34 4.91 -49.66 2 8 -1 115 394.798 3 ↓

Analogs

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Popular Name: 3-[(4Z)-4-[(2,5-dichlorophenyl)hydrazono]-5-oxo-1H-pyrazol-3-yl]-4-hydroxy-1-methyl-quinolin-2-one 3-[(4Z)-4-[(2,5-dichlorophenyl)h…

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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) 3.41 3.92 -138.17 1 8 -2 118 428.235 3 ↓
Lo Low (pH 4.5-6) 2.95 5.46 -51.56 2 8 -1 115 429.243 3 ↓

Analogs

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Popular Name: 3-[(4Z)-4-[(2-bromophenyl)hydrazono]-5-oxo-1H-pyrazol-3-yl]-4-hydroxy-1-methyl-quinolin-2-one 3-[(4Z)-4-[(2-bromophenyl)hydraz…

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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) 2.88 3.52 -141.94 1 8 -2 118 438.241 3 ↓
Lo Low (pH 4.5-6) 2.43 5.07 -53.64 2 8 -1 115 439.249 3 ↓

Analogs

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Popular Name: 3-[(4Z)-4-[(3-bromophenyl)hydrazono]-5-oxo-1H-pyrazol-3-yl]-4-hydroxy-1-methyl-quinolin-2-one 3-[(4Z)-4-[(3-bromophenyl)hydraz…

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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 3.49 -136.44 1 8 -2 118 438.241 3 ↓
Lo Low (pH 4.5-6) 2.45 5.02 -49.9 2 8 -1 115 439.249 3 ↓

Analogs

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Popular Name: 3-[(4Z)-4-[(4-bromophenyl)hydrazono]-5-oxo-1H-pyrazol-3-yl]-4-hydroxy-1-methyl-quinolin-2-one 3-[(4Z)-4-[(4-bromophenyl)hydraz…

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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) 2.93 3.49 -134.25 1 8 -2 118 438.241 3 ↓
Lo Low (pH 4.5-6) 2.47 5.02 -49.48 2 8 -1 115 439.249 3 ↓

Analogs

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Popular Name: 4-hydroxy-3-[(4Z)-4-[(4-iodophenyl)hydrazono]-5-oxo-1H-pyrazol-3-yl]-1-methyl-quinolin-2-one 4-hydroxy-3-[(4Z)-4-[(4-iodophen…

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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) 3.21 3.96 -134.29 1 8 -2 118 485.241 3 ↓
Lo Low (pH 4.5-6) 2.75 5.5 -49.23 2 8 -1 115 486.249 3 ↓

Analogs

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Popular Name: 4-hydroxy-1-methyl-3-[(4Z)-5-oxo-4-(thiazol-2-ylhydrazono)-1H-pyrazol-3-yl]quinolin-2-one 4-hydroxy-1-methyl-3-[(4Z)-5-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) 2.10 1.01 -165.54 1 9 -2 134 366.362 2 ↓
Mid Mid (pH 6-8) 1.65 2.66 -70.82 2 9 -1 131 367.37 2 ↓

Analogs

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Popular Name: 4-hydroxy-1-methyl-3-[(4Z)-5-oxo-4-(pyrimidin-2-ylhydrazono)-1H-pyrazol-3-yl]quinolin-2-one 4-hydroxy-1-methyl-3-[(4Z)-5-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) 0.30 2.45 -145.9 1 10 -2 144 361.321 3 ↓
Lo Low (pH 4.5-6) -0.16 3.96 -58.52 2 10 -1 141 362.329 3 ↓

Analogs

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Popular Name: 4-hydroxy-1-methyl-3-[(4Z)-5-oxo-4-(3-pyridylhydrazono)-1H-pyrazol-3-yl]quinolin-2-one 4-hydroxy-1-methyl-3-[(4Z)-5-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) 1.05 1.09 -138.76 1 9 -2 131 360.333 3 ↓
Lo Low (pH 4.5-6) 1.44 2.07 -45.75 4 9 1 127 363.357 3 ↓
Lo Low (pH 4.5-6) 0.59 2.62 -53.71 2 9 -1 128 361.341 3 ↓

Analogs

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Popular Name: 4-hydroxy-1-methyl-3-[(4Z)-5-oxo-4-(2-pyridylhydrazono)-1H-pyrazol-3-yl]quinolin-2-one 4-hydroxy-1-methyl-3-[(4Z)-5-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) 1.22 2.04 -146.57 1 9 -2 131 360.333 3 ↓
Lo Low (pH 4.5-6) 0.77 3.57 -58.97 2 9 -1 128 361.341 3 ↓
Lo Low (pH 4.5-6) 1.22 2.44 -116.32 2 9 -1 132 361.341 3 ↓

Analogs

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Popular Name: 4-hydroxy-1-methyl-3-[(4Z)-5-oxo-4-(4-pyridylhydrazono)-1H-pyrazol-3-yl]quinolin-2-one 4-hydroxy-1-methyl-3-[(4Z)-5-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) 0.83 1.13 -133.96 1 9 -2 131 360.333 3 ↓
Lo Low (pH 4.5-6) 1.22 2.03 -46.15 4 9 1 127 363.357 3 ↓
Lo Low (pH 4.5-6) 0.38 2.63 -50.25 2 9 -1 128 361.341 3 ↓

Analogs

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Popular Name: 3-(2-furyl)-4H-pyrazol-4-one N-phenylhydrazone 3-(2-furyl)-4H-pyrazol-4-one N-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) 3.25 3.64 -9.04 1 5 0 67 238.25 3 ↓
Ref Reference (pH 7) 2.52 5.2 -14.66 1 5 0 63 238.25 3 ↓
Mid Mid (pH 6-8) 3.25 3.78 -10.75 1 5 0 67 238.25 3 ↓

Analogs

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Popular Name: 3-(2-furyl)-4H-pyrazol-4-one N-(3-methylphenyl)hydrazone 3-(2-furyl)-4H-pyrazol-4-one N-(…

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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) 3.68 4.45 -10.44 1 5 0 67 252.277 3 ↓
Ref Reference (pH 7) 2.95 5.87 -14.08 1 5 0 63 252.277 3 ↓
Mid Mid (pH 6-8) 3.68 4.31 -8.79 1 5 0 67 252.277 3 ↓

Analogs

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Popular Name: (4Z)-3-(4-methoxy-3-pyridyl)-4-(4-pyridylhydrazono)-1H-pyrazol-5-one (4Z)-3-(4-methoxy-3-pyridyl)-4-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 16 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 16 0.50 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 16 0.50 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) 0.91 0.03 -49.69 1 8 -1 108 295.282 4 ↓
Mid Mid (pH 6-8) 0.46 1.57 -9.91 2 8 0 105 296.29 4 ↓

Parameters Provided:

ring.id = 100385
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 = 100385 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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