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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[3,4-dioxo-2-[[(1R)-2,2,2-trifluoro-1-(5-methyl-2-furyl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydr 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 9 0.36 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 9 0.36 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 5 0.37 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 9 0.36 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) 1.77 3.58 -18.03 2 8 0 112 437.374 6 ↓
Mid Mid (pH 6-8) 1.77 3.52 -21.68 2 8 0 112 437.374 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[[(1R,2R)-2-fluoro-1-(5-methyl-2-furyl)propyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]-2-hydrox 3-[[2-[[(1R,2R)-2-fluoro-1-(5-me…

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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 16 0.36 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 13 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 16 0.36 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 13 0.37 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 16 0.36 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 13 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) 1.51 3.86 -19.12 2 8 0 112 415.421 6 ↓
Mid Mid (pH 6-8) 1.51 3.81 -23.62 2 8 0 112 415.421 6 ↓

Analogs

40915321
40915321

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[[(1R,2S)-2-fluoro-1-(4-methyl-2-furyl)propyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]-2-hydrox 3-[[2-[[(1R,2S)-2-fluoro-1-(4-me…

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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 5 0.39 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 5 0.39 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 4 0.39 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 5 0.39 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 4 0.39 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) 1.66 4.1 -19.22 2 8 0 112 415.421 6 ↓
Mid Mid (pH 6-8) 1.66 4.05 -18.95 2 8 0 112 415.421 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[[(1R,2S)-2-fluoro-1-(2-furyl)propyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]-2-hydroxy-N,N-dim 3-[[2-[[(1R,2S)-2-fluoro-1-(2-fu…

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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 43 0.36 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 43 0.36 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 7 0.39 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 43 0.36 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 7 0.39 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) 1.29 3.04 -19.07 2 8 0 112 401.394 6 ↓
Mid Mid (pH 6-8) 1.29 2.99 -18.91 2 8 0 112 401.394 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[[(1R)-2,2-difluoro-1-(5-methyl-2-furyl)propyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]-2-hydro 3-[[2-[[(1R)-2,2-difluoro-1-(5-m…

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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 0.37 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 10 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 6 0.37 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 10 0.36 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 6 0.37 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 10 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) 1.86 3.89 -19.93 2 8 0 112 433.411 6 ↓
Mid Mid (pH 6-8) 1.86 3.83 -22.64 2 8 0 112 433.411 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[[(1R)-2,2-difluoro-1-(4-methyl-2-furyl)propyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]-2-hydro 3-[[2-[[(1R)-2,2-difluoro-1-(4-m…

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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 0.37 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 6 0.37 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 14 0.35 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 6 0.37 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 14 0.35 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) 2.02 4.13 -19.98 2 8 0 112 433.411 6 ↓
Mid Mid (pH 6-8) 2.02 4.07 -22.38 2 8 0 112 433.411 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[[(1R)-2,2-difluoro-1-(3-methyl-2-furyl)propyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]-2-hydro 3-[[2-[[(1R)-2,2-difluoro-1-(3-m…

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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 30 0.34 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 12 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 30 0.34 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 12 0.36 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 30 0.34 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 12 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) 2.02 4.04 -19.84 2 8 0 112 433.411 6 ↓
Mid Mid (pH 6-8) 2.02 3.99 -22.82 2 8 0 112 433.411 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[[(1R)-2,2-difluoro-1-(4-isopropyl-2-furyl)propyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]-2-hy 3-[[2-[[(1R)-2,2-difluoro-1-(4-i…

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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 25 0.32 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 2 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 25 0.32 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 2 0.37 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 25 0.32 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 2 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) 2.61 5.32 -19.34 2 8 0 112 461.465 7 ↓
Mid Mid (pH 6-8) 2.61 5.27 -21.78 2 8 0 112 461.465 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[[(1R)-2,2-difluoro-1-(5-methyl-2-furyl)butyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]-2-hydrox 3-[[2-[[(1R)-2,2-difluoro-1-(5-m…

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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 22 0.34 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 22 0.34 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 5 0.36 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 22 0.34 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) 2.37 4.62 -19.8 2 8 0 112 447.438 7 ↓
Mid Mid (pH 6-8) 2.37 4.56 -22.57 2 8 0 112 447.438 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[[(1R)-2-fluoro-2-methyl-1-(5-methyl-2-furyl)propyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]-2- 3-[[2-[[(1R)-2-fluoro-2-methyl-1…

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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 24 0.34 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 8 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 24 0.34 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 8 0.37 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 24 0.34 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 8 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) 1.95 4.9 -19.34 2 8 0 112 429.448 6 ↓
Mid Mid (pH 6-8) 1.95 4.85 -18.81 2 8 0 112 429.448 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[3,4-dioxo-2-[[(1R)-2,2,3,3,3-pentafluoro-1-(5-methyl-2-furyl)propyl]amino]cyclobuten-1-yl]amino] 3-[[3,4-dioxo-2-[[(1R)-2,2,3,3,3…

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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 10 0.33 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 10 0.33 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 4 0.35 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 10 0.33 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 4 0.35 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) 2.41 4.71 -17.48 2 8 0 112 487.381 7 ↓
Mid Mid (pH 6-8) 2.41 4.66 -21.21 2 8 0 112 487.381 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[[(1S)-2,2-difluoro-1-(5-methyl-2-furyl)propyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]-2-hydro 3-[[2-[[(1S)-2,2-difluoro-1-(5-m…

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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) 1.86 3.89 -19.18 2 8 0 112 433.411 6 ↓
Mid Mid (pH 6-8) 1.86 3.83 -23.8 2 8 0 112 433.411 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[[(1S)-2-fluoro-2-methyl-1-(5-methyl-2-furyl)propyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]-2- 3-[[2-[[(1S)-2-fluoro-2-methyl-1…

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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) 1.95 4.67 -17.86 2 8 0 112 429.448 6 ↓
Mid Mid (pH 6-8) 1.95 4.61 -19.05 2 8 0 112 429.448 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[[(1S,2S)-2-fluoro-1-(5-methyl-2-furyl)propyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]-2-hydrox 3-[[2-[[(1S,2S)-2-fluoro-1-(5-me…

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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) 1.51 3.82 -18.46 2 8 0 112 415.421 6 ↓
Mid Mid (pH 6-8) 1.51 3.77 -24.67 2 8 0 112 415.421 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[[(1S)-2,2-difluoro-1-(4-methyl-2-furyl)propyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]-2-hydro 3-[[2-[[(1S)-2,2-difluoro-1-(4-m…

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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) 2.02 4.13 -19.14 2 8 0 112 433.411 6 ↓
Mid Mid (pH 6-8) 2.02 4.07 -23.61 2 8 0 112 433.411 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[[(1S)-2,2-difluoro-1-(5-methyl-2-furyl)butyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]-2-hydrox 3-[[2-[[(1S)-2,2-difluoro-1-(5-m…

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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) 2.37 4.62 -18.98 2 8 0 112 447.438 7 ↓
Mid Mid (pH 6-8) 2.37 4.56 -23.68 2 8 0 112 447.438 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[[(1S)-2,2-difluoro-1-(4-isopropyl-2-furyl)propyl]amino]-3,4-dioxo-cyclobuten-1-yl]amino]-2-hy 3-[[2-[[(1S)-2,2-difluoro-1-(4-i…

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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) 2.61 5.32 -18.62 2 8 0 112 461.465 7 ↓
Mid Mid (pH 6-8) 2.61 5.27 -22.89 2 8 0 112 461.465 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[3,4-dioxo-2-[[(1S)-2,2,3,3,3-pentafluoro-1-(5-methyl-2-furyl)propyl]amino]cyclobuten-1-yl]amino] 3-[[3,4-dioxo-2-[[(1S)-2,2,3,3,3…

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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) 2.41 4.71 -17.92 2 8 0 112 487.381 7 ↓
Mid Mid (pH 6-8) 2.41 4.66 -19.91 2 8 0 112 487.381 7 ↓

Parameters Provided:

ring.id = 168816
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 = 168816 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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