UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK09-2-E C-Jun N-terminal Kinase 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 6290 0.29 Binding ≤ 10μM
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 9620 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) 3.17 9.25 -12.46 1 5 0 65 359.447 8 ↓

Analogs

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Popular Name: 2-[[2-(benzothiophen-3-yl)acetyl]amino]thiophene-3-carboxamide 2-[[2-(benzothiophen-3-yl)acetyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
JUN-1-E Proto-oncogene C-JUN (cluster #1 Of 2), Eukaryotic Eukaryotes 7500 0.34 Binding ≤ 10μM
MK08-4-E Mitogen-activated Protein Kinase 8 (cluster #4 Of 5), Eukaryotic Eukaryotes 4620 0.36 Binding ≤ 10μM
MK09-2-E C-Jun N-terminal Kinase 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 640 0.41 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) 2.35 4.55 -12.62 3 4 0 72 316.407 4 ↓

Analogs

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Popular Name: 4-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-3-((5-nitrothiazol-2-yl)thio)-1H-1,2,4-triazol-5(4H)-one 4-(2,3-Dihydrobenzo[b][1,4]dioxi…

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And 6 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK08-4-E Mitogen-activated Protein Kinase 8 (cluster #4 Of 5), Eukaryotic Eukaryotes 500 0.35 Binding ≤ 10μM
MK09-2-E C-Jun N-terminal Kinase 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 8100 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) 1.85 -3.39 -14.1 1 10 0 128 379.379 4 ↓

Parameters Provided:

target.name = MK09-2-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 'MK09-2-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=MK09-2-E&target.type=B10&filter.purchasability=purchasable

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