UCSF
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[3,4-dioxo-2-[[(1R)-2,2,2-trifluoro-1-(2-furyl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-d 3-[[3,4-dioxo-2-[[(1R)-2,2,2-tri…

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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 6 0.38 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 6 0.38 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 2 0.41 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 6 0.38 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 2 0.41 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) 0.88 2.83 -20.43 2 8 0 112 423.347 6 ↓
Hi High (pH 8-9.5) 0.88 4.1 -35.16 1 8 0 115 422.339 6 ↓
Hi High (pH 8-9.5) 0.88 3.76 -32.76 1 8 0 115 422.339 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[3,4-dioxo-2-[[(1S)-3,3,3-trifluoro-1-(2-furyl)propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N- 3-[[3,4-dioxo-2-[[(1S)-3,3,3-tri…

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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 100 0.32 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 100 0.32 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 5 0.37 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 100 0.32 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 5 0.37 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) 1.15 4.28 -18.56 2 8 0 112 437.374 7 ↓
Hi High (pH 8-9.5) 1.15 4.4 -37.11 1 8 0 115 436.366 7 ↓
Hi High (pH 8-9.5) 1.15 4.77 -31.09 1 8 0 115 436.366 7 ↓

Analogs

40897533
40897533

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[3,4-dioxo-2-[[(1S)-4,4,4-trifluoro-1-(2-furyl)butyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-d 3-[[3,4-dioxo-2-[[(1S)-4,4,4-tri…

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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 400 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 400 0.28 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 400 0.28 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) 1.42 4.75 -18.83 2 8 0 112 451.401 8 ↓
Hi High (pH 8-9.5) 1.42 5.31 -39.24 1 8 0 115 450.393 8 ↓
Hi High (pH 8-9.5) 1.42 5.47 -34.83 1 8 0 115 450.393 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 34 0.34 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 34 0.34 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 7 0.37 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 34 0.34 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 7 0.37 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) 1.68 3.45 -21.55 2 8 0 112 457.792 6 ↓
Hi High (pH 8-9.5) 1.68 4.72 -36.9 1 8 0 115 456.784 6 ↓
Hi High (pH 8-9.5) 1.68 4.39 -33.84 1 8 0 115 456.784 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 103 0.31 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 103 0.31 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 5 0.36 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 103 0.31 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 5 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) 2.29 3.71 -21.06 2 8 0 112 492.237 6 ↓
Hi High (pH 8-9.5) 2.29 4.92 -35.9 1 8 0 115 491.229 6 ↓
Hi High (pH 8-9.5) 2.29 4.6 -32.9 1 8 0 115 491.229 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 20 0.35 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 20 0.35 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 5 0.37 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 20 0.35 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 5 0.37 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) 1.49 3.34 -20.1 2 8 0 112 457.792 6 ↓
Hi High (pH 8-9.5) 1.49 4.62 -34.98 1 8 0 115 456.784 6 ↓
Hi High (pH 8-9.5) 1.49 4.29 -32.48 1 8 0 115 456.784 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[3,4-dioxo-2-[[(1S)-2,2,2-trifluoro-1-(2-furyl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-d 3-[[3,4-dioxo-2-[[(1S)-2,2,2-tri…

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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) 0.88 2.89 -18.69 2 8 0 112 423.347 6 ↓
Hi High (pH 8-9.5) 0.88 3.71 -36.74 1 8 0 115 422.339 6 ↓
Hi High (pH 8-9.5) 0.88 3.77 -33.98 1 8 0 115 422.339 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[3,4-dioxo-2-[[(1R)-3,3,3-trifluoro-1-(2-furyl)propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N- 3-[[3,4-dioxo-2-[[(1R)-3,3,3-tri…

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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) 1.15 3.5 -20.12 2 8 0 112 437.374 7 ↓
Hi High (pH 8-9.5) 1.15 5.12 -39.91 1 8 0 115 436.366 7 ↓
Hi High (pH 8-9.5) 1.15 4.39 -31.87 1 8 0 115 436.366 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.68 3.51 -19.43 2 8 0 112 457.792 6 ↓
Hi High (pH 8-9.5) 1.68 4.33 -38.4 1 8 0 115 456.784 6 ↓
Hi High (pH 8-9.5) 1.68 4.39 -35.02 1 8 0 115 456.784 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.49 3.4 -18.29 2 8 0 112 457.792 6 ↓
Hi High (pH 8-9.5) 1.49 4.25 -36.8 1 8 0 115 456.784 6 ↓
Hi High (pH 8-9.5) 1.49 4.29 -33.4 1 8 0 115 456.784 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.29 3.77 -18.88 2 8 0 112 492.237 6 ↓
Hi High (pH 8-9.5) 2.29 4.47 -37.57 1 8 0 115 491.229 6 ↓
Hi High (pH 8-9.5) 2.29 4.6 -33.78 1 8 0 115 491.229 6 ↓

Parameters Provided:

ring.id = 168815
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 = 168815 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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