UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4-methoxyphenyl)methyl-dimethyl-BLAHone (4-methoxyphenyl)methyl-dimethyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPYM-1-E Pyruvate Kinase Isozymes M1/M2 (cluster #1 Of 1), Eukaryotic Eukaryotes 37 0.43 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) 3.27 8.48 -11.18 0 5 0 49 339.42 3 ↓

Analogs

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Popular Name: TEPP 46 TEPP 46

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPYM-1-E Pyruvate Kinase Isozymes M1/M2 (cluster #1 Of 1), Eukaryotic Eukaryotes 92 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) 1.17 4.85 -18.48 2 6 0 83 372.475 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: TEPP 46 TEPP 46

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPYM-1-E Pyruvate Kinase Isozymes M1/M2 (cluster #1 Of 1), Eukaryotic Eukaryotes 92 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) 1.17 4.84 -19.56 2 6 0 83 372.475 3 ↓

Analogs

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Popular Name: (4-fluorophenyl)methyl-dimethyl-BLAHone (4-fluorophenyl)methyl-dimethyl-…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPYM-1-E Pyruvate Kinase Isozymes M1/M2 (cluster #1 Of 1), Eukaryotic Eukaryotes 57 0.44 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) 3.38 9.25 -9.71 0 4 0 40 327.384 2 ↓

Analogs

40161388
40161388

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Popular Name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine 1-(2,3-dihydro-1,4-benzodioxin-6…

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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
KPYM-1-E Pyruvate Kinase Isozymes M1/M2 (cluster #1 Of 1), Eukaryotic Eukaryotes 750 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) 1.62 2.6 -17.8 0 9 0 102 454.526 5 ↓

Analogs

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Popular Name: 1-(2,4-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine 1-(2,4-difluorophenyl)sulfonyl-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPYM-1-E Pyruvate Kinase Isozymes M1/M2 (cluster #1 Of 1), Eukaryotic Eukaryotes 124 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) 1.81 3.25 -16.17 0 8 0 93 460.48 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(3-fluorophenyl)sulfonyl-piperazine 1-(2,3-dihydro-1,4-benzodioxin-6…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPYM-1-E Pyruvate Kinase Isozymes M1/M2 (cluster #1 Of 1), Eukaryotic Eukaryotes 316 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) 1.70 3.37 -17.28 0 8 0 93 442.49 4 ↓

Analogs

40161388
40161388

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Popular Name: 1,4-bis(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine 1,4-bis(2,3-dihydro-1,4-benzodio…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPYM-1-E Pyruvate Kinase Isozymes M1/M2 (cluster #1 Of 1), Eukaryotic Eukaryotes 270 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) 1.07 2.46 -19.06 0 10 0 112 482.536 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,4-bis[(4-methoxyphenyl)sulfonyl]piperazine 1,4-bis[(4-methoxyphenyl)sulfony…

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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
KPYM-1-E Pyruvate Kinase Isozymes M1/M2 (cluster #1 Of 1), Eukaryotic Eukaryotes 171 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) 2.16 2.73 -16.26 0 8 0 93 426.516 6 ↓

Parameters Provided:

target.name = KPYM-1-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 'KPYM-1-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=KPYM-1-E&target.type=B10&filter.purchasability=purchasable

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