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-(4-pyridylamino)-1-naphthyl]acet 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 25 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 2 0.31 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 2 0.31 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) 4.93 8.46 -73.34 3 9 0 130 546.649 9 ↓
Mid Mid (pH 6-8) 4.93 8 -49.12 2 9 -1 129 545.641 9 ↓
Lo Low (pH 4.5-6) 4.93 8.36 -48.31 4 9 1 128 547.657 9 ↓

Analogs

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

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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 51 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 51 0.28 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 51 0.28 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) 5.45 11.96 -46.11 3 7 1 105 479.56 7 ↓
Hi High (pH 8-9.5) 5.64 11.48 -48.71 1 7 -1 110 477.544 7 ↓
Mid Mid (pH 6-8) 5.45 11.5 -10.3 2 7 0 104 478.552 7 ↓

Parameters Provided:

ring.id = 187166
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 = 187166 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=187166&filter.purchasability=annotated

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