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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-oxo-olean-12-en-28-oic acid 3-oxo-olean-12-en-28-oic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 5320 0.22 Binding ≤ 10μM
PTN2-2-E T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic Eukaryotes 5630 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) 6.54 14.58 -52.43 0 3 -1 57 453.687 1 ↓
Lo Low (pH 4.5-6) 6.54 12.61 -7.5 1 3 0 54 454.695 1 ↓

Analogs

36175852
36175852
8674160
8674160
8143882
8143882

Draw Identity 99% 90% 80% 70%

Popular Name: cantharidin cantharidin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
2A5A-1-E Serine/threonine Protein Phosphatase 2A, 56 KDa Regulatory Subunit, Alpha Isoform (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.62 Binding ≤ 10μM
2AAA-1-E Serine/threonine Protein Phosphatase 2A, 65 KDa Regulatory Subunit A, Alpha Isoform (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.51 Binding ≤ 10μM
2ABG-1-E Serine/threonine Protein Phosphatase 2A, 55 KDa Regulatory Subunit B, Gamma Isoform (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.62 Binding ≤ 10μM
PP1A-1-E Serine/threonine Protein Phosphatase PP1-alpha Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.63 Binding ≤ 10μM
PP1G-1-E Serine/threonine Protein Phosphatase PP1-gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.63 Binding ≤ 10μM
PP2AA-1-E Serine/threonine Protein Phosphatase 2A, Catalytic Subunit, Alpha Isoform (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.62 Binding ≤ 10μM
PP2AB-1-E Serine/threonine Protein Phosphatase 2A, Catalytic Subunit, Beta Isoform (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.72 Binding ≤ 10μM
PPM1B-1-E Protein Phosphatase 2C Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 430 0.64 Binding ≤ 10μM
PPM1J-1-E Protein Phosphatase 2A Catalytic Subunit Zeta (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.72 Binding ≤ 10μM
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 3600 0.54 Binding ≤ 10μM
PTPA-1-E Protein Phosphatase 2A Regulatory Subunit B' (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.62 Binding ≤ 10μM
Q8AWE3-1-E Serine-threonine Protein Phosphatase 2A Regulatory Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 360 0.64 Binding ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 9000 0.50 Functional ≤ 10μM
Z80001-2-O 143B (cluster #2 Of 2), Other Other 10000 0.50 Functional ≤ 10μM
Z80166-2-O HT-29 (Colon Adenocarcinoma Cells) (cluster #2 Of 12), Other Other 6400 0.52 Functional ≤ 10μM
Z80928-4-O HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other Other 9000 0.50 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 10000 0.50 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) 1.37 4.64 -10.95 0 4 0 53 196.202 0 ↓

Analogs

1823668
1823668
3785416
3785416
3947449
3947449
3947450
3947450

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Epioleanolic acid 3-Epioleanolic acid

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 5050 0.22 Binding ≤ 10μM
PTN2-2-E T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic Eukaryotes 5100 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) 6.73 12.35 -52.01 1 3 -1 60 455.703 1 ↓
Lo Low (pH 4.5-6) 6.73 10.37 -5.32 2 3 0 58 456.711 1 ↓

Analogs

33831878
33831878
42875583
42875583

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Popular Name: pomolic acid pomolic acid

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 3900 0.22 Binding ≤ 10μM
Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 3000 0.23 ADME/T ≤ 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) 5.84 0.23 -57.29 2 4 -1 80 471.702 1 ↓

Analogs

13919089
13919089
29546310
29546310
29559363
29559363
29559366
29559366

Draw Identity 99% 90% 80% 70%

Popular Name: Methyl oleanolate Methyl oleanolate

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And 1 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 4440 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) 7.34 12.36 -5.41 1 3 0 47 470.738 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: rk-682 rk-682

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP2-2-E Dual Specificity Phosphatase Cdc25B (cluster #2 Of 2), Eukaryotic Eukaryotes 5100 0.28 Binding ≤ 10μM
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 4700 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) 4.78 10.17 -39.05 1 5 -1 87 367.506 15 ↓
Hi High (pH 8-9.5) 4.78 10.41 -42.44 1 5 -1 87 367.506 15 ↓
Mid Mid (pH 6-8) 4.89 9.38 -10.88 2 5 0 84 368.514 16 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Oleanolic acid Oleanolic acid

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And 16 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPOLB-2-E DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic Eukaryotes 7500 0.22 Binding ≤ 10μM
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 7600 0.22 Binding ≤ 10μM
PTN2-2-E T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic Eukaryotes 3400 0.23 Binding ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2250 0.24 Functional ≤ 10μM
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z50420-3-O Trypanosoma Brucei Brucei (cluster #3 Of 7), Other Other 6400 0.22 Functional ≤ 10μM
Z80928-4-O HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other Other 4800 0.23 Functional ≤ 10μM
Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 3700 0.23 ADME/T ≤ 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) 6.73 12.27 -52.74 1 3 -1 60 455.703 1 ↓
Lo Low (pH 4.5-6) 6.73 10.3 -5.37 2 3 0 58 456.711 1 ↓

Analogs

3978828
3978828
3978829
3978829
4273370
4273370
4273371
4273371
4273372
4273372

Draw Identity 99% 90% 80% 70%

Popular Name: Ursolic acid Ursolic acid

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And 19 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-2-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 1900 0.24 Binding ≤ 10μM
DPOLB-2-E DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic Eukaryotes 8500 0.22 Binding ≤ 10μM
PA21B-3-E Phospholipase A2 Group 1B (cluster #3 Of 3), Eukaryotic Eukaryotes 2900 0.23 Binding ≤ 10μM
PA2A-1-E Phospholipase A2 Isozyme PLA-A (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
PA2GA-3-E Phospholipase A2, Membrane Associated (cluster #3 Of 3), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
PA2GD-2-E Group IID Secretory Phospholipase A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
PA2GE-2-E Group IIE Secretory Phospholipase A2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
PA2GF-2-E Group IIF Secretory Phospholipase A2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 3900 0.23 Binding ≤ 10μM
PTN2-2-E T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic Eukaryotes 6700 0.22 Binding ≤ 10μM
PYGM-1-E Muscle Glycogen Phosphorylase (cluster #1 Of 4), Eukaryotic Eukaryotes 9000 0.21 Binding ≤ 10μM
Q7T3S7-1-E Phospholipase A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1430 0.25 Functional ≤ 10μM
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z50418-4-O Trypanosoma Brucei (cluster #4 Of 6), Other Other 4000 0.23 Functional ≤ 10μM
Z50420-3-O Trypanosoma Brucei Brucei (cluster #3 Of 7), Other Other 2200 0.24 Functional ≤ 10μM
Z50466-5-O Trypanosoma Cruzi (cluster #5 Of 8), Other Other 4000 0.23 Functional ≤ 10μM
Z50472-2-O Toxoplasma Gondii (cluster #2 Of 4), Other Other 1000 0.25 Functional ≤ 10μM
Z50607-8-O Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other Other 1800 0.24 Functional ≤ 10μM
Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 4400 0.23 ADME/T ≤ 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) 6.79 12.05 -49.78 1 3 -1 60 455.703 1 ↓
Lo Low (pH 4.5-6) 6.79 10.29 -5.45 2 3 0 58 456.711 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Maslinic acid Maslinic acid

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And 5 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 5930 0.22 Binding ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 8600 0.21 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) 5.81 9.73 -53.6 2 4 -1 81 471.702 1 ↓
Lo Low (pH 4.5-6) 5.81 7.75 -7.1 3 4 0 78 472.71 1 ↓

Parameters Provided:

target.name = PTN1-3-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'PTN1-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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