UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: BRD-K16554956-001-01-5 BRD-K16554956-001-01-5

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-2-E Protein-tyrosine Phosphatase 1B (cluster #2 Of 4), Eukaryotic Eukaryotes 120 0.48 Binding ≤ 10μM
PTN2-3-E T-cell Protein-tyrosine Phosphatase (cluster #3 Of 3), Eukaryotic Eukaryotes 120 0.48 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) 2.93 6.81 -133.92 0 4 -2 87 360.05 2 ↓
Lo Low (pH 4.5-6) 2.93 5.66 -48.69 1 4 -1 84 361.058 2 ↓

Analogs

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Popular Name: (5Z)-5-[(2-benzyloxy-5-bromo-phenyl)methylene]thiazolidine-2,4-dione (5Z)-5-[(2-benzyloxy-5-bromo-phe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-2-E Protein-tyrosine Phosphatase 1B (cluster #2 Of 4), Eukaryotic Eukaryotes 9000 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) 3.87 6.99 -8.14 1 4 0 59 390.258 4 ↓

Analogs

34942457
34942457

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Popular Name: N-(6-methyl-3H-benzothiazol-2-ylidene)-4-nitro-benzenesulfonamide N-(6-methyl-3H-benzothiazol-2-yl…

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And 3 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-2-E Protein-tyrosine Phosphatase 1B (cluster #2 Of 4), Eukaryotic Eukaryotes 7100 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) 3.64 6.59 -42 0 7 -1 107 348.385 4 ↓
Mid Mid (pH 6-8) 4.57 6.93 -10.87 1 7 0 108 349.393 3 ↓

Analogs

36682670
36682670
36987979
36987979
39123869
39123869

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Popular Name: 1,1,1-trifluoro-N-[4-[4-[4-(trifluoromethylsulfonylamino)phenoxy]phenoxy]phenyl]methanesulfonamide 1,1,1-trifluoro-N-[4-[4-[4-(trif…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-2-E Protein-tyrosine Phosphatase 1B (cluster #2 Of 4), Eukaryotic Eukaryotes 2500 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) 9.39 4.92 -68.54 0 8 -2 115 554.446 10 ↓
Mid Mid (pH 6-8) 9.39 4.6 -34.2 1 8 -1 113 555.454 10 ↓
Lo Low (pH 4.5-6) 9.39 4.32 -13.04 2 8 0 111 556.462 10 ↓

Parameters Provided:

target.name = PTN1-2-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 'PTN1-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=PTN1-2-E&target.type=B10&filter.purchasability=purchasable

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