UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide 4-(2-fluoro-4-iodoanilino)-1-met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MP2K1-2-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.59 Functional ≤ 10μM
MP2K2-2-E Dual Specificity Mitogen-activated Protein Kinase Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.59 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) 2.51 -2.07 -16.39 3 5 0 77 387.152 3 ↓

Analogs

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Popular Name: CI-1040 CI-1040

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And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MP2K1-1-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.44 Binding ≤ 10μM
MP2K1-2-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 46 0.41 Functional ≤ 10μM
MP2K2-2-E Dual Specificity Mitogen-activated Protein Kinase Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 46 0.41 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 131 0.39 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) 5.82 1.03 -13.98 2 4 0 50 478.664 6 ↓
Ref Reference (pH 7) 5.89 9.16 -5.26 2 4 0 54 478.664 6 ↓

Parameters Provided:

target.name = MP2K2-2-E
target.type = F10
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 'MP2K2-2-E' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=MP2K2-2-E&target.type=F10&filter.purchasability=purchasable

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