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Analogs

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Popular Name: N-(5-tert-butyl-3-cyano-2-methoxy-phenyl)-2-[4-(2-methyl-4-pyridyl)-1-naphthyl]-2-oxo-acetamide N-(5-tert-butyl-3-cyano-2-methox…

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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 22 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 22 0.30 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 22 0.30 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) 5.69 13.12 -9.35 1 6 0 92 477.564 6 ↓
Hi High (pH 8-9.5) 5.88 13.09 -44.21 0 6 -1 98 476.556 6 ↓
Lo Low (pH 4.5-6) 5.69 13.55 -42.07 2 6 1 93 478.572 6 ↓

Analogs

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Popular Name: N-(5-tert-butyl-3-cyano-2-methoxy-phenyl)-2-oxo-2-[4-(4-pyridyl)-1-naphthyl]acetamide N-(5-tert-butyl-3-cyano-2-methox…

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 60 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 60 0.29 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 60 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) 5.25 12.5 -9.22 1 6 0 92 463.537 6 ↓
Hi High (pH 8-9.5) 5.44 12.44 -46.23 0 6 -1 98 462.529 6 ↓
Lo Low (pH 4.5-6) 5.25 12.96 -45.48 2 6 1 93 464.545 6 ↓

Parameters Provided:

ring.id = 188206
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 = 188206 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=188206&filter.purchasability=annotated

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