UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Popular Name: N-[4-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-pyridyl]pyridine-3-carboxamid N-[4-[[3,4-dioxo-2-[[(1R)-1-phen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 1300 0.27 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) 1.25 6.52 -16.92 2 8 0 113 413.437 6 ↓
Mid Mid (pH 6-8) 1.25 6.47 -17.29 2 8 0 113 413.437 6 ↓
Lo Low (pH 4.5-6) 1.25 6.33 -68.05 3 8 0 115 414.445 6 ↓

Parameters Provided:

ring.id = 581358
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 = 581358 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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