UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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: SL327 SL327

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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 2030 0.35 Binding ≤ 10μM
MP2K2-1-E Dual Specificity Mitogen-activated Protein Kinase Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 220 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) 3.06 6.95 -11.64 4 3 0 76 335.354 4 ↓
Lo Low (pH 4.5-6) 3.06 6.73 -38.57 5 3 1 77 336.362 4 ↓

Analogs

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Popular Name: 4-amino-5-cyano-6-ethoxy-N-[(4-methylsulfonylphenyl)methyl]pyridine-2-carboxamide 4-amino-5-cyano-6-ethoxy-N-[(4-m…

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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 318 0.35 Binding ≤ 10μM
MK08-1-E Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic Eukaryotes 19 0.42 Binding ≤ 10μM
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 120 0.37 Binding ≤ 10μM
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.39 Binding ≤ 10μM
MK08-1-E C-Jun N-terminal Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.34 Functional ≤ 10μM
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.34 Functional ≤ 10μM
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.34 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) 0.51 0.29 -17.21 3 8 0 135 374.422 6 ↓

Analogs

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Popular Name: 2-(2-anilino-4-methyl-1,3-thiazol-5-yl)-3-(2-methylphenyl)-4(3H)-quinazolinone 2-(2-anilino-4-methyl-1,3-thiazo…

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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 5500 0.24 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) 6.45 1.25 -14.36 1 5 0 59 424.529 4 ↓

Parameters Provided:

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

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