UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: NSC 663284 NSC 663284

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 4000 0.34 Binding ≤ 10μM
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.48 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 95 0.45 Binding ≤ 10μM
MPIP3-2-E Dual Specificity Phosphatase Cdc25C (cluster #2 Of 2), Eukaryotic Eukaryotes 89 0.45 Binding ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 2300 0.36 Functional ≤ 10μM
Z80800-1-O MIA PaCa-2 (Pancreatic Carcinoma Cells) (cluster #1 Of 2), Other Other 2500 0.36 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) 0.42 1.28 -9.59 0 6 0 72 321.764 3 ↓
Mid Mid (pH 6-8) 0.42 1.17 -10.76 0 6 0 72 321.764 3 ↓
Lo Low (pH 4.5-6) 0.42 3.55 -37.71 1 6 1 73 322.772 3 ↓

Analogs

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Popular Name: 2-[[4-allyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]thio]-1-(3,4-dihydroxyphenyl)ethanone 2-[[4-allyl-5-(3-chlorophenyl)-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 3280 0.28 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 4670 0.28 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) 3.97 7.88 -14.34 2 6 0 88 401.875 7 ↓
Hi High (pH 8-9.5) 3.97 8.81 -47.57 1 6 -1 91 400.867 7 ↓

Analogs

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Popular Name: (2S)-2-[(E)-2-[5-(4-chlorophenyl)-2-furyl]vinyl]-6-keto-4-mercapto-3-phenyl-1,2-dihydropyrimidine-5- (2S)-2-[(E)-2-[5-(4-chlorophenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 3310 0.26 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) 5.29 0.51 -18.03 1 5 0 69 433.92 4 ↓

Analogs

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Popular Name: (2R)-2-[(E)-2-[5-(4-chlorophenyl)-2-furyl]vinyl]-5-cyano-6-keto-3-phenyl-1,2-dihydropyrimidine-4-thi (2R)-2-[(E)-2-[5-(4-chlorophenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 3310 0.26 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) 5.29 12.25 -53.27 1 5 -1 69 432.912 4 ↓

Analogs

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Popular Name: 2,3-Bis(2-hydroxyethylthio)-1,4-naphthalenedione 2,3-Bis(2-hydroxyethylthio)-1,4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 5500 0.37 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 3770 0.38 Binding ≤ 10μM
MPIP3-2-E Dual Specificity Phosphatase Cdc25C (cluster #2 Of 2), Eukaryotic Eukaryotes 57 0.51 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.39 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 8500 0.35 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) 1.13 2.29 -10.08 2 4 0 75 310.396 6 ↓

Analogs

3947571
3947571

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Popular Name: Cholecalciferol Cholecalciferol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-1-E Dual Specificity Phosphatase Cdc25A (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.30 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) 7.68 13.53 -2.24 1 1 0 20 384.648 6 ↓

Analogs

3947571
3947571

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Popular Name: cholecalciferol cholecalciferol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-1-E Dual Specificity Phosphatase Cdc25A (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.30 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) 7.68 13.59 -2.14 1 1 0 20 384.648 6 ↓

Analogs

1237523
1237523

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Popular Name: 2-[[4-(4-chlorophenyl)-5-(p-tolyl)-1,2,4-triazol-3-yl]thio]-1-(3,4-dihydroxyphenyl)ethanone 2-[[4-(4-chlorophenyl)-5-(p-toly…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 820 0.27 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.26 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) 5.07 -1.08 -14.04 2 6 0 88 451.935 6 ↓

Analogs

39866685
39866685
5376740
5376740
5376748
5376748

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Popular Name: (2E,5Z)-2-(3,4-dimethylphenyl)imino-5-[(E)-3-(2-furyl)prop-2-enylidene]thiazolidin-4-one (2E,5Z)-2-(3,4-dimethylphenyl)im…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 7100 0.31 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 5440 0.32 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) 5.30 9.26 -11.17 1 4 0 58 324.405 3 ↓
Mid Mid (pH 6-8) 4.81 8.79 -48.19 0 4 -1 57 323.397 4 ↓

Analogs

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Popular Name: (5Z)-2-[(3,5-dichlorophenyl)amino]-5-[(E)-3-(2-furyl)prop-2-enylidene]thiazol-4-one (5Z)-2-[(3,5-dichlorophenyl)amin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 4100 0.33 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2300 0.34 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) 5.27 9.05 -15.45 1 4 0 55 365.241 4 ↓

Analogs

5376752
5376752

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Popular Name: (2E,5Z)-2-(2,4-dichlorophenyl)imino-5-[(E)-3-(2-furyl)prop-2-enylidene]thiazol-4-ol (2E,5Z)-2-(2,4-dichlorophenyl)im…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 6700 0.31 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 4500 0.33 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) 5.27 8.7 -39.95 0 4 -1 57 364.233 4 ↓
Ref Reference (pH 7) 5.76 9.08 -9.84 1 4 0 58 365.241 3 ↓

Analogs

1260961
1260961

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Popular Name: 1-(3,4-dihydroxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(p-tolyl)-1,2,4-triazol-3-yl]thio]ethanone 1-(3,4-dihydroxyphenyl)-2-[[4-(4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 9200 0.22 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 4700 0.23 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) 4.45 -0.92 -15.63 2 7 0 97 447.516 7 ↓

Analogs

16669657
16669657

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Popular Name: (2E,5Z)-2-(3-bromophenyl)imino-5-[(E)-3-(2-furyl)prop-2-enylidene]thiazol-4-ol (2E,5Z)-2-(3-bromophenyl)imino-5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 7700 0.33 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2700 0.35 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) 4.77 8.18 -42.18 0 4 -1 57 374.239 4 ↓

Analogs

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Popular Name: N-[3-(3-aminoanilino)quinoxalin-2-yl]-4-chloro-benzenesulfonamide N-[3-(3-aminoanilino)quinoxalin-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 2300 0.27 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) 4.47 6.45 -48.85 3 7 -1 112 424.893 5 ↓
Lo Low (pH 4.5-6) 4.47 7 -13.29 4 7 0 110 425.901 5 ↓

Analogs

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Popular Name: 2-(3,4-dimethylphenyl)amino-5-(2-methyl-3-phenyl-prop-2-enylidene)-thiazol-4-one 2-(3,4-dimethylphenyl)amino-5-(2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 8100 0.29 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2300 0.32 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) 6.28 0.32 -14.93 1 3 0 41 348.471 4 ↓

Analogs

39869651
39869651

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Popular Name: (2E,5Z)-2-(3-hydroxyphenyl)imino-5-(2-thienylmethylene)thiazol-4-ol (2E,5Z)-2-(3-hydroxyphenyl)imino…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 7800 0.36 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.39 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) 4.04 4.62 -8.98 2 4 0 65 302.38 2 ↓
Ref Reference (pH 7) 3.55 4.09 -40.91 1 4 -1 64 301.372 3 ↓
Hi High (pH 8-9.5) 4.50 2.83 -46.44 1 4 -1 69 301.372 2 ↓

Analogs

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Popular Name: 2-(3,5-dichlorophenyl)amino-5-(2-methyl-3-phenyl-prop-2-enylidene)-thiazol-4-one 2-(3,5-dichlorophenyl)amino-5-(2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 5100 0.30 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.33 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) 6.74 -0.65 -13.84 1 3 0 41 389.307 4 ↓

Analogs

1276363
1276363
1287774
1287774
1260961
1260961

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Popular Name: 1-(3,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]ethanone 1-(3,4-dihydroxyphenyl)-2-[[5-(4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.24 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.26 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) 4.00 -1.23 -15.98 2 7 0 97 433.489 7 ↓

Analogs

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Popular Name: N-(1-benzyl-3-cyano-pyrrolo[3,2-b]quinoxalin-2-yl)benzenesulfonamide N-(1-benzyl-3-cyano-pyrrolo[3,2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 2900 0.24 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.29 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) 4.49 10.84 -54.49 0 7 -1 103 438.492 5 ↓

Analogs

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Popular Name: 2-amino-1-piperonyl-pyrrolo[3,2-b]quinoxaline-3-carbonitrile 2-amino-1-piperonyl-pyrrolo[3,2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 5500 0.28 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 9100 0.27 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) 3.09 -1.14 -19.16 2 7 0 99 343.346 2 ↓

Analogs

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Popular Name: N-(1-benzylpyrrolo[2,3-b]quinoxalin-2-yl)benzenesulfonamide N-(1-benzylpyrrolo[2,3-b]quinoxa…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.26 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 210 0.31 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) 4.80 10.34 -52.33 0 6 -1 79 413.482 5 ↓

Analogs

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Popular Name: (2S,3E)-2-chloro-3-[2-(4-fluorophenyl)ethylimino]tetralin-1,4-dione (2S,3E)-2-chloro-3-[2-(4-fluorop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 3900 0.33 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 9500 0.31 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) 3.29 8.44 -6.71 0 3 0 47 329.758 3 ↓
Mid Mid (pH 6-8) 3.29 8.34 -8.39 0 3 0 47 329.758 3 ↓

Analogs

1874920
1874920
5987855
5987855

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Popular Name: 1-(3,4-dihydroxyphenyl)-2-[[4-phenyl-5-(p-tolyl)-1,2,4-triazol-3-yl]thio]ethanone 1-(3,4-dihydroxyphenyl)-2-[[4-ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 7100 0.24 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.26 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) 4.39 10.03 -15.83 2 6 0 88 417.49 6 ↓

Analogs

39864224
39864224

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Popular Name: (2E,5Z)-2-(3-chlorophenyl)imino-5-[(E)-3-(2-furyl)prop-2-enylidene]thiazolidin-4-one (2E,5Z)-2-(3-chlorophenyl)imino-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 9100 0.32 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.35 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) 5.13 8.55 -10.74 1 4 0 58 330.796 3 ↓
Ref Reference (pH 7) 4.64 8.08 -42.21 0 4 -1 57 329.788 4 ↓

Analogs

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Popular Name: 2-[(5Z)-5-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenyl-pyrazol-4-yl]methylene]-4-oxo-2-thioxo-th 2-[(5Z)-5-[[3-[4-[(4-chloropheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUS1-1-E Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.22 Binding ≤ 10μM
DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 18 0.27 Binding ≤ 10μM
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 2400 0.20 Binding ≤ 10μM
PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 460 0.22 Binding ≤ 10μM
PTN7-1-E Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic Eukaryotes 620 0.22 Binding ≤ 10μM
PTPRC-1-E Leukocyte Common Antigen (cluster #1 Of 3), Eukaryotic Eukaryotes 460 0.22 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) 2.63 12.53 -51.54 0 8 -1 106 611.146 9 ↓

Analogs

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Popular Name: 2-[(5Z)-5-[[3-(4-benzyloxyphenyl)-1-phenyl-pyrazol-4-yl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]e 2-[(5Z)-5-[[3-(4-benzyloxyphenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUS1-1-E Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 780 0.22 Binding ≤ 10μM
DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 78 0.26 Binding ≤ 10μM
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 3400 0.20 Binding ≤ 10μM
PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 1800 0.21 Binding ≤ 10μM
PTN7-1-E Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.21 Binding ≤ 10μM
PTPRC-1-E Leukocyte Common Antigen (cluster #1 Of 3), Eukaryotic Eukaryotes 610 0.22 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) 1.95 12.04 -51.46 0 8 -1 106 576.701 9 ↓

Analogs

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Popular Name: 2-[(5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenyl-pyrazol-4-yl]methylene]-4-oxo-2-thioxo-th 2-[(5Z)-5-[[3-[4-[(2-chloropheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUS1-1-E Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 470 0.22 Binding ≤ 10μM
DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 71 0.25 Binding ≤ 10μM
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 3400 0.19 Binding ≤ 10μM
PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 590 0.22 Binding ≤ 10μM
PTN7-1-E Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.21 Binding ≤ 10μM
PTPRC-1-E Leukocyte Common Antigen (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.23 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) 2.58 12.62 -50.63 0 8 -1 106 611.146 9 ↓

Analogs

4937944
4937944
4937948
4937948

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Popular Name: 2-[(3-chloro-1,4-dioxo-2-naphthyl)amino]-3-phenyl-propanoic 2-[(3-chloro-1,4-dioxo-2-naphthy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 3500 0.31 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.30 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
Mid Mid (pH 6-8) 0.91 9.18 -55.16 0 5 -1 87 354.769 4 ↓

Analogs

2347372
2347372
2347373
2347373
4937944
4937944

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Popular Name: (2S)-2-[[(3S)-3-chloro-1,4-dioxo-tetralin-2-ylidene]amino]-3-phenyl-propanoic (2S)-2-[[(3S)-3-chloro-1,4-dioxo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 3500 0.31 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.30 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 9.24 -53.07 0 5 -1 87 354.769 4 ↓

Analogs

5376750
5376750

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Popular Name: (2E,5Z)-2-(2,3-dichlorophenyl)imino-5-[(E)-3-(2-furyl)prop-2-enylidene]thiazolidin-4-one (2E,5Z)-2-(2,3-dichlorophenyl)im…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 6200 0.32 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2100 0.35 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) 5.25 8.65 -41.45 0 4 -1 57 364.233 4 ↓
Ref Reference (pH 7) 5.74 9.16 -11.63 1 4 0 58 365.241 3 ↓

Analogs

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Popular Name: 2-[(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenyl-pyrazol-4-yl]methylene]-4-oxo-2-thioxo-th 2-[(5Z)-5-[[3-[4-[(2-fluoropheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUS1-1-E Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 520 0.22 Binding ≤ 10μM
DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 74 0.25 Binding ≤ 10μM
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 2800 0.19 Binding ≤ 10μM
PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 420 0.22 Binding ≤ 10μM
PTN7-1-E Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic Eukaryotes 870 0.21 Binding ≤ 10μM
PTPRC-1-E Leukocyte Common Antigen (cluster #1 Of 3), Eukaryotic Eukaryotes 500 0.22 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) 2.07 12.21 -50.97 0 8 -1 106 594.691 9 ↓

Analogs

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Popular Name: 2-((2-Hydroxyethyl)thio)-3-methylnaphthalene-1,4-dione 2-((2-Hydroxyethyl)thio)-3-methy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 4560 0.44 Binding ≤ 10μM
Z80118-1-O Detroit 551 (cluster #1 Of 1), Other Other 8170 0.42 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5190 0.44 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 5160 0.44 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 5140 0.44 Functional ≤ 10μM
Z80589-2-O WI-38 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 2), Other Other 7370 0.42 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 8400 0.42 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) 1.77 -1.58 -7.98 1 3 0 54 248.303 3 ↓

Parameters Provided:

annotation.name = MPIP1_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'MPIP1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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