UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [3-[3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-propyl]phenyl] [3-[3-[(3S)-3-(methylcarbamoyl)-…

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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 0.22 Binding ≤ 10μM
PP1A-2-E Serine/threonine Protein Phosphatase PP1-alpha Catalytic Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8100 0.21 Binding ≤ 10μM
PP1G-2-E Serine/threonine Protein Phosphatase PP1-gamma Catalytic Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8100 0.21 Binding ≤ 10μM
PPAC-1-E Low Molecular Weight Phosphotyrosine Protein Phosphatase (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.23 Binding ≤ 10μM
PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 4800 0.22 Binding ≤ 10μM
PTN2-1-E T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic Eukaryotes 9900 0.21 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) -3.75 0.27 -98.84 3 12 -2 188 510.55 8 ↓
Hi High (pH 8-9.5) -3.75 0.34 -185.53 2 12 -3 190 509.542 8 ↓
Hi High (pH 8-9.5) -3.75 0.34 -189.06 2 12 -3 190 509.542 8 ↓

Analogs

2168323
2168323

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Popular Name: 4-[[(5Z)-5-[(4-benzyloxyphenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]methyl]benzoic 4-[[(5Z)-5-[(4-benzyloxyphenyl)m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPAC-1-E Low Molecular Weight Phosphotyrosine Protein Phosphatase (cluster #1 Of 1), Eukaryotic Eukaryotes 5600 0.23 Binding ≤ 10μM
PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 1600 0.25 Binding ≤ 10μM
PTN2-1-E T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic Eukaryotes 1300 0.26 Binding ≤ 10μM
PTPRB-1-E Receptor-type Tyrosine-protein Phosphatase Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 400 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) 4.71 12.08 -55.76 0 6 -1 88 444.488 7 ↓

Analogs

12136890
12136890

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Popular Name: 4-[[(5Z)-5-[(4-hydroxy-3-methoxy-phenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]methyl]benzoic 4-[[(5Z)-5-[(4-hydroxy-3-methoxy…

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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
PPAC-1-E Low Molecular Weight Phosphotyrosine Protein Phosphatase (cluster #1 Of 1), Eukaryotic Eukaryotes 9100 0.26 Binding ≤ 10μM
PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 2600 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) 2.40 6.03 -56.78 1 7 -1 109 384.389 5 ↓

Parameters Provided:

annotation.name = PPAC_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 'PPAC\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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