UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34340348
34340348
34602878
34602878
38449694
38449694

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Popular Name: 4-[2-(4-methylsulfonylphenyl)-4-(m-tolyl)thiazol-5-yl]pyridine 4-[2-(4-methylsulfonylphenyl)-4-…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 14 0.39 Binding ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 49 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 14 0.39 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 14 0.39 Binding ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 49 0.37 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) 4.38 9 -14.69 0 4 0 60 406.532 4 ↓
Lo Low (pH 4.5-6) 4.38 9.29 -48.26 1 4 1 61 407.54 4 ↓

Analogs

34340348
34340348

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(m-tolyl)thiazol-5-yl]pyridine 2-methyl-4-[2-(4-methylsulfonylp…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 26 0.37 Binding ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 440 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 26 0.37 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 26 0.37 Binding ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 440 0.31 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) 4.82 9.67 -14.7 0 4 0 60 420.559 4 ↓
Lo Low (pH 4.5-6) 4.82 9.94 -44.44 1 4 1 61 421.567 4 ↓

Parameters Provided:

ring.id = 222043
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 222043 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=222043&filter.purchasability=annotated

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