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36143793
36143793

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Popular Name: 3-[[(4Z)-4-cyclopentylimino-2,3-dihydroxy-cyclobut-2-en-1-ylidene]amino]-2-hydroxy-N,N-dimethyl-benz 3-[[(4Z)-4-cyclopentylimino-2,3-…

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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 8 0.45 Binding ≤ 10μM
CXCR2-3-E C-X-C Chemokine Receptor Type 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 145 0.38 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 145 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 8 0.45 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 8 0.45 Binding ≤ 10μM
Z80088 Z80088 CHO (Ovarian Cells) 144.8 0.38 Functional ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 144.8 0.38 Functional ≤ 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) 3.06 -0.49 -23.39 3 7 0 106 343.383 3 ↓
Hi High (pH 8-9.5) 3.06 1.2 -123.55 1 7 -2 111 341.367 3 ↓
Hi High (pH 8-9.5) 3.06 0.43 -71.74 2 7 -1 109 342.375 3 ↓

Parameters Provided:

ring.id = 68663
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 = 68663 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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