UCSF
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Analogs

40872928
40872928

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Popular Name: [3-[[4-[[(1S)-2,2-dimethyl-1-(5-methyl-2-furyl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy- [3-[[4-[[(1S)-2,2-dimethyl-1-(5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR1-1-E Interleukin-8 Receptor A (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.33 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 1270 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 18 0.33 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 18 0.33 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 1270 0.25 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) 4.44 6.64 -10.35 3 9 0 113 471.583 7 ↓

Parameters Provided:

ring.id = 168830
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 = 168830 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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