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Analogs

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Popular Name: 1-(2-bromophenyl)-3-[4-chloro-3-[[1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-ethyl-propyl]sulfamoyl]-2 1-(2-bromophenyl)-3-[4-chloro-3-…

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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 215 0.25 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 215 0.25 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 9 0.30 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 215 0.25 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 9 0.30 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) 5.51 10.96 -33.42 3 10 -1 141 626.985 10 ↓
Hi High (pH 8-9.5) 5.51 10.12 -95.83 2 10 -2 143 625.977 10 ↓
Hi High (pH 8-9.5) 5.51 10.9 -199.33 1 10 -3 146 624.969 10 ↓

Analogs

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Popular Name: 1-[4-chloro-3-[[1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-ethyl-propyl]sulfamoyl]-2-hydroxy-phenyl]-2 1-[4-chloro-3-[[1-[(2R,6S)-2,6-d…

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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 1082 0.22 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 17 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 17 0.29 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 1082 0.22 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 17 0.29 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) 5.15 10.55 -31.25 3 10 -1 141 562.116 10 ↓
Hi High (pH 8-9.5) 5.15 11.96 -93.43 2 10 -2 144 561.108 10 ↓
Hi High (pH 8-9.5) 5.15 11.01 -206.11 1 10 -3 146 560.1 10 ↓

Analogs

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Popular Name: 1-(2-bromophenyl)-2-cyano-3-[3-[(1-ethyl-1-morpholino-propyl)sulfamoyl]-2-hydroxy-4-methyl-phenyl]gu 1-(2-bromophenyl)-2-cyano-3-[3-[…

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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 104 0.27 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 104 0.27 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 6 0.32 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 104 0.27 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 6 0.32 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) 4.55 9.89 -38.97 3 10 -1 141 578.513 10 ↓
Hi High (pH 8-9.5) 4.55 9.51 -103.91 2 10 -2 143 577.505 10 ↓
Hi High (pH 8-9.5) 4.55 10.44 -95.97 2 10 -2 144 577.505 10 ↓

Parameters Provided:

ring.id = 68671
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 = 68671 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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