UCSF
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Analogs

36143802
36143802
34054213
34054213

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Popular Name: 3-[[(4Z)-2,3-dihydroxy-4-tetrahydropyran-4-ylimino-cyclobut-2-en-1-ylidene]amino]-2-hydroxy-N,N-dime 3-[[(4Z)-2,3-dihydroxy-4-tetrahy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 171 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 171 0.36 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 171 0.36 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) 2.03 -2.37 -24.92 3 8 0 115 359.382 3 ↓
Hi High (pH 8-9.5) 2.03 -0.67 -121.89 1 8 -2 121 357.366 3 ↓
Hi High (pH 8-9.5) 2.03 -1.45 -72.55 2 8 -1 118 358.374 3 ↓

Parameters Provided:

ring.id = 68660
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 = 68660 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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