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Analogs

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Popular Name: (2R)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxy-phenyl]-2-hydroxy-2-[4-(2-morpholinoethoxy)-1- (2R)-N-[5-tert-butyl-3-(methanes…

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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 390 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 390 0.22 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 390 0.22 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) 3.83 4.99 -51.4 2 10 -1 129 584.715 11 ↓
Mid Mid (pH 6-8) 3.83 7.27 -75.68 3 10 0 130 585.723 11 ↓
Lo Low (pH 4.5-6) 3.83 7.27 -52.74 4 10 1 128 586.731 11 ↓

Analogs

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Popular Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxy-phenyl]-2-[4-(2-morpholinoethoxy)-1-naphthyl]acetam N-[5-tert-butyl-3-(methanesulfon…

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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 90 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 190 0.24 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 190 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) 4.82 6.9 -52.06 1 9 -1 108 568.716 11 ↓
Mid Mid (pH 6-8) 4.82 9.18 -77.69 2 9 0 109 569.724 11 ↓
Lo Low (pH 4.5-6) 4.82 9.18 -50.93 3 9 1 107 570.732 11 ↓

Parameters Provided:

ring.id = 188091
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 = 188091 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=188091&filter.purchasability=annotated

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