UCSF
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Analogs

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Popular Name: 3-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoro-ethyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]- 3-[[2-[[(1R)-1-(1,3-benzodioxol-…

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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 8 0.33 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 8 0.33 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 5 0.34 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 8 0.33 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 5 0.34 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) 1.52 3.51 -20.98 2 9 0 118 477.395 6 ↓
Hi High (pH 8-9.5) 1.52 4.48 -35.5 1 9 0 120 476.387 6 ↓
Hi High (pH 8-9.5) 1.52 4.16 -33.51 1 9 0 120 476.387 6 ↓

Analogs

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Popular Name: 3-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoro-ethyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]- 3-[[2-[[(1S)-1-(1,3-benzodioxol-…

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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) 1.52 3.55 -19.61 2 9 0 118 477.395 6 ↓
Hi High (pH 8-9.5) 1.52 3.99 -36.05 1 9 0 120 476.387 6 ↓
Hi High (pH 8-9.5) 1.52 4.16 -33.47 1 9 0 120 476.387 6 ↓

Parameters Provided:

ring.id = 168819
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 = 168819 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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