UCSF
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Analogs

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

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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 72 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 1 0.32 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 1 0.32 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) 4.42 9.47 -51.69 2 10 -1 141 546.629 9 ↓
Lo Low (pH 4.5-6) 4.42 9.53 -16.04 3 10 0 139 547.637 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxy-phenyl]-2-[4-[[2-(methylamino)pyrimidin-4-yl]amino] N-[5-tert-butyl-3-(methanesulfon…

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 21 0.26 Binding ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 8 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 21 0.26 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 21 0.26 Binding ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 8 0.28 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) 5.01 9.94 -52.08 3 11 -1 153 575.671 10 ↓
Mid Mid (pH 6-8) 5.01 10.35 -73.22 4 11 0 155 576.679 10 ↓
Lo Low (pH 4.5-6) 5.01 10.41 -46.03 5 11 1 153 577.687 10 ↓

Parameters Provided:

ring.id = 188073
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 = 188073 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=188073&filter.purchasability=annotated

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