UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5211994
5211994

Draw Identity 99% 90% 80% 70%

Popular Name: Aminopropylon Aminopropylon

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 1.34 -47.14 2 6 1 60 303.386 4 ↓

Analogs

6620967
6620967

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-2-[isopropyl(methyl)amino]acetamide N-(1,5-dimethyl-3-oxo-2-phenyl-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.57 7.61 -48.15 2 6 1 60 317.413 5 ↓
Hi High (pH 8-9.5) 1.57 5.4 -26.24 1 6 0 59 316.405 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-(4-ethoxyphenyl)-1,5-dimethyl-pyrazol-3-one 4-amino-2-(4-ethoxyphenyl)-1,5-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.24 4.14 -13.84 2 5 0 62 247.298 3 ↓
Lo Low (pH 4.5-6) 1.24 3.94 -45.67 3 5 1 64 248.306 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-2-hydroxy-acetamide N-(1,5-dimethyl-3-oxo-2-phenyl-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.13 -1.49 -32.97 2 6 0 76 261.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-2-methyl-propanamide (2R)-3-chloro-N-(1,5-dimethyl-3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.86 6.9 -24 1 5 0 56 307.781 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-2-methyl-propanamide (2S)-3-chloro-N-(1,5-dimethyl-3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.86 6.91 -24.16 1 5 0 56 307.781 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-5-ethyl-2-(2-methoxyphenyl)-1-methyl-pyrazol-3-one 4-amino-5-ethyl-2-(2-methoxyphen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.60 4.13 -16.25 2 5 0 62 247.298 3 ↓
Lo Low (pH 4.5-6) 1.60 3.91 -43.43 3 5 1 64 248.306 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-5-isopropyl-2-(2-methoxyphenyl)-1-methyl-pyrazol-3-one 4-amino-5-isopropyl-2-(2-methoxy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.09 4.42 -15.69 2 5 0 62 261.325 3 ↓
Lo Low (pH 4.5-6) 2.09 4.23 -42.25 3 5 1 64 262.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-5-tert-butyl-2-(2-methoxyphenyl)-1-methyl-pyrazol-3-one 4-amino-5-tert-butyl-2-(2-methox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 5.17 -15.97 2 5 0 62 275.352 3 ↓
Lo Low (pH 4.5-6) 2.75 4.99 -39.59 3 5 1 64 276.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-5-(methoxymethyl)-2-(2-methoxyphenyl)-1-methyl-pyrazol-3-one 4-amino-5-(methoxymethyl)-2-(2-m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.00 3.14 -17.19 2 6 0 71 263.297 4 ↓
Lo Low (pH 4.5-6) 1.00 2.92 -37.26 3 6 1 73 264.305 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-ethyl-2-(2-methoxyphenyl)-5-methyl-pyrazol-3-one 4-amino-1-ethyl-2-(2-methoxyphen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.40 4.29 -16.35 2 5 0 62 247.298 3 ↓
Lo Low (pH 4.5-6) 1.40 4.1 -44.46 3 5 1 64 248.306 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1,5-diethyl-2-(2-methoxyphenyl)pyrazol-3-one 4-amino-1,5-diethyl-2-(2-methoxy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 4.88 -15.79 2 5 0 62 261.325 4 ↓
Lo Low (pH 4.5-6) 1.98 4.65 -43.07 3 5 1 64 262.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-ethyl-5-isopropyl-2-(2-methoxyphenyl)pyrazol-3-one 4-amino-1-ethyl-5-isopropyl-2-(2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 5.66 -15.4 2 5 0 62 275.352 4 ↓
Lo Low (pH 4.5-6) 2.46 4.94 -41.96 3 5 1 64 276.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-5-tert-butyl-1-ethyl-2-(2-methoxyphenyl)pyrazol-3-one 4-amino-5-tert-butyl-1-ethyl-2-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.13 5.87 -15.84 2 5 0 62 289.379 4 ↓
Lo Low (pH 4.5-6) 3.13 5.72 -39.22 3 5 1 64 290.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-ethyl-5-(methoxymethyl)-2-(2-methoxyphenyl)pyrazol-3-one 4-amino-1-ethyl-5-(methoxymethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.38 4.02 -16.74 2 6 0 71 277.324 5 ↓
Lo Low (pH 4.5-6) 1.38 3.79 -37 3 6 1 73 278.332 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-5-ethyl-2-(2-methoxyphenyl)-1-propyl-pyrazol-3-one 4-amino-5-ethyl-2-(2-methoxyphen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.48 5.57 -15.5 2 5 0 62 275.352 5 ↓
Lo Low (pH 4.5-6) 2.48 5.35 -42.9 3 5 1 64 276.36 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-5-isopropyl-2-(2-methoxyphenyl)-1-propyl-pyrazol-3-one 4-amino-5-isopropyl-2-(2-methoxy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.96 6.42 -15.04 2 5 0 62 289.379 5 ↓
Lo Low (pH 4.5-6) 2.96 5.68 -41.93 3 5 1 64 290.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-5-(methoxymethyl)-2-(2-methoxyphenyl)-1-propyl-pyrazol-3-one 4-amino-5-(methoxymethyl)-2-(2-m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 4.78 -16.29 2 6 0 71 291.351 6 ↓
Lo Low (pH 4.5-6) 1.88 4.55 -36.86 3 6 1 73 292.359 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.11 7.01 -23.96 1 5 0 56 352.232 4 ↓
Hi High (pH 8-9.5) 2.29 6.53 -64.69 0 5 -1 62 351.224 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.11 7.01 -26.11 1 5 0 56 352.232 4 ↓
Hi High (pH 8-9.5) 2.29 6.1 -65.15 0 5 -1 62 351.224 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-acetyl-2-(3,4-dichlorophenyl)-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]ethyl acetate 2-[1-acetyl-2-(3,4-dichloropheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.33 2.73 -13.56 0 6 0 70 371.22 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 4-chloro-2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)hydrazono]-3-oxobutanoate ethyl 4-chloro-2-[(1,5-dimethyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.64 8.31 -19.72 1 8 0 95 378.816 8 ↓
Ref Reference (pH 7) 2.64 9.5 -24.48 1 8 0 95 378.816 8 ↓

Analogs

2786792
2786792
6472774
6472774

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydrazino-2-keto-N-(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)acetamide 2-hydrazino-2-keto-N-(3-keto-1,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.84 -5.55 -23.89 4 8 0 111 289.295 3 ↓

Analogs

3189403
3189403
3372046
3372046
5724087
5724087
6472774
6472774
6620967
6620967

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)oxamide N-(3-keto-1,5-dimethyl-2-phenyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.76 -2.3 -23.03 3 7 0 99 274.28 3 ↓

Analogs

4785738
4785738
6350629
6350629

Draw Identity 99% 90% 80% 70%

Popular Name: Cc1c(c(=O)n([nH]1)c2ccc(cc2)[N+](=O)[O-])C=NC(CO)(CO)CO Cc1c(c(=O)n([nH]1)c2ccc(cc2)[N+]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.79 -2.68 -29.25 4 10 0 157 350.331 7 ↓
Lo Low (pH 4.5-6) -0.79 -1.86 -49.87 5 10 1 158 351.339 7 ↓
Lo Low (pH 4.5-6) -0.79 -0.06 -53.45 5 10 1 158 351.339 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[acetyl-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-amino]-4-oxo-butanoic 4-[acetyl-(1,5-dimethyl-3-oxo-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.77 1.71 -63.74 0 8 -1 104 344.347 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-diisopropoxyphosphoryl-N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-N'-hydroxy-formamidine 1-diisopropoxyphosphoryl-N-(1,5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.55 7.94 -26.4 2 9 0 107 410.411 8 ↓
Mid Mid (pH 6-8) 1.55 6.89 -65.92 1 9 -1 109 409.403 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(2,3-dichlorophenyl)-5-hydroxy-3-methyl-pyrazol-4-yl]acetic 2-[1-(2,3-dichlorophenyl)-5-hydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.15 7.44 -59.63 1 5 -1 78 300.121 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-2-isobutylsulfanyl-propanamide (2R)-N-(1,5-dimethyl-3-oxo-2-phe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.98 -27.43 1 5 0 56 347.484 6 ↓
Hi High (pH 8-9.5) 2.70 8.17 -71.34 0 5 -1 62 346.476 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-2-isobutylsulfanyl-propanamide (2S)-N-(1,5-dimethyl-3-oxo-2-phe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.97 -28.63 1 5 0 56 347.484 6 ↓
Hi High (pH 8-9.5) 2.70 8.17 -70.17 0 5 -1 62 346.476 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,5-dimethyl-2-phenyl-4-(propylamino)pyrazol-3-one 1,5-dimethyl-2-phenyl-4-(propyla…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.06 6.45 -15.68 1 4 0 39 245.326 4 ↓
Mid Mid (pH 6-8) 2.06 6.81 -39.87 2 4 1 44 246.334 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-(4-methoxyphenyl)-1,5-dimethyl-pyrazol-3-one 4-amino-2-(4-methoxyphenyl)-1,5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 3.12 -14.84 2 5 0 62 233.271 2 ↓
Lo Low (pH 4.5-6) 0.86 2.91 -46.11 3 5 1 64 234.279 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-(4-methoxyphenyl)-1-methyl-5-propyl-pyrazol-3-one 4-amino-2-(4-methoxyphenyl)-1-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 4.66 -13.03 2 5 0 62 261.325 4 ↓
Lo Low (pH 4.5-6) 1.94 4.43 -44.45 3 5 1 64 262.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-5-ethyl-2-(4-methoxyphenyl)-1-methyl-pyrazol-3-one 4-amino-5-ethyl-2-(4-methoxyphen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 3.88 -13.43 2 5 0 62 247.298 3 ↓
Lo Low (pH 4.5-6) 1.44 3.65 -44.3 3 5 1 64 248.306 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-5-isopropyl-2-(4-methoxyphenyl)-1-methyl-pyrazol-3-one 4-amino-5-isopropyl-2-(4-methoxy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 4.16 -12.83 2 5 0 62 261.325 3 ↓
Lo Low (pH 4.5-6) 1.92 3.94 -43.13 3 5 1 64 262.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-5-tert-butyl-2-(4-methoxyphenyl)-1-methyl-pyrazol-3-one 4-amino-5-tert-butyl-2-(4-methox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.59 4.96 -13.13 2 5 0 62 275.352 3 ↓
Lo Low (pH 4.5-6) 2.59 4.75 -40.46 3 5 1 64 276.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-5-(methoxymethyl)-2-(4-methoxyphenyl)-1-methyl-pyrazol-3-one 4-amino-5-(methoxymethyl)-2-(4-m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.84 2.89 -14.35 2 6 0 71 263.297 4 ↓
Lo Low (pH 4.5-6) 0.84 2.66 -38.45 3 6 1 73 264.305 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1,5-diethyl-2-(4-methoxyphenyl)pyrazol-3-one 4-amino-1,5-diethyl-2-(4-methoxy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.81 4.56 -14.03 2 5 0 62 261.325 4 ↓
Lo Low (pH 4.5-6) 1.81 4.32 -44.76 3 5 1 64 262.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-ethyl-5-isopropyl-2-(4-methoxyphenyl)pyrazol-3-one 4-amino-1-ethyl-5-isopropyl-2-(4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 4.85 -12.77 2 5 0 62 275.352 4 ↓
Lo Low (pH 4.5-6) 2.30 4.63 -43.06 3 5 1 64 276.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-5-tert-butyl-1-ethyl-2-(4-methoxyphenyl)pyrazol-3-one 4-amino-5-tert-butyl-1-ethyl-2-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.96 5.56 -13.07 2 5 0 62 289.379 4 ↓
Lo Low (pH 4.5-6) 2.96 5.46 -40.15 3 5 1 64 290.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-ethyl-5-(methoxymethyl)-2-(4-methoxyphenyl)pyrazol-3-one 4-amino-1-ethyl-5-(methoxymethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.21 3.73 -14.28 2 6 0 71 277.324 5 ↓
Lo Low (pH 4.5-6) 1.21 3.5 -38.23 3 6 1 73 278.332 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-5-ethyl-2-(4-methoxyphenyl)-1-propyl-pyrazol-3-one 4-amino-5-ethyl-2-(4-methoxyphen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.32 5.31 -12.92 2 5 0 62 275.352 5 ↓
Lo Low (pH 4.5-6) 2.32 5.08 -44.19 3 5 1 64 276.36 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-5-isopropyl-2-(4-methoxyphenyl)-1-propyl-pyrazol-3-one 4-amino-5-isopropyl-2-(4-methoxy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 5.59 -12.42 2 5 0 62 289.379 5 ↓
Lo Low (pH 4.5-6) 2.80 5.37 -43.05 3 5 1 64 290.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-5-(methoxymethyl)-2-(4-methoxyphenyl)-1-propyl-pyrazol-3-one 4-amino-5-(methoxymethyl)-2-(4-m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.72 4.49 -13.81 2 6 0 71 291.351 6 ↓
Lo Low (pH 4.5-6) 1.72 4.26 -38.13 3 6 1 73 292.359 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.93 8.31 -24.52 1 7 0 84 397.353 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-3-isobutyl-urea 1-(1,5-dimethyl-3-oxo-2-phenyl-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.96 6.29 -27.3 2 6 0 68 302.378 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.69 4.81 -25.55 2 8 0 94 360.414 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(2-Chloro-phenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-acetic acid [1-(2-Chloro-phenyl)-5-hydroxy-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.52 6.99 -62.86 1 5 -1 78 265.676 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-(2-chlorophenyl)-1-methyl-5-propyl-pyrazol-3-one 4-amino-2-(2-chlorophenyl)-1-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.73 6.16 -14.01 2 4 0 53 265.744 3 ↓
Mid Mid (pH 6-8) 2.73 5.99 -42.98 3 4 1 55 266.752 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-(2-chlorophenyl)-5-isopropyl-1-methyl-pyrazol-3-one 4-amino-2-(2-chlorophenyl)-5-iso…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 5.66 -13.81 2 4 0 53 265.744 2 ↓
Lo Low (pH 4.5-6) 2.71 5.53 -41.69 3 4 1 55 266.752 2 ↓

Parameters Provided:

ring.id = 23
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 = 23 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23&filter.purchasability=annotated

Embed Link to Results