UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[[(1R)-1-phenylethyl]amino]-4-[[2-(pyrazin-2-ylamino)-4-pyridyl]amino]cyclobut-3-ene-1,2-dione 3-[[(1R)-1-phenylethyl]amino]-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 1600 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) 1.52 6.16 -16.49 2 8 0 112 386.415 5 ↓
Hi High (pH 8-9.5) 1.52 5.78 -12.54 1 8 0 111 385.407 5 ↓
Hi High (pH 8-9.5) 1.52 5.66 -13.46 1 8 0 111 385.407 5 ↓

Analogs

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Popular Name: 3-amino-4-[(3-oxo-5-phenyl-isoxazol-4-yl)methylamino]cyclobut-3-ene-1,2-dione 3-amino-4-[(3-oxo-5-phenyl-isoxa…

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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) -0.39 -1.46 -19.34 2 7 0 119 284.251 4 ↓
Mid Mid (pH 6-8) 0.58 -4.86 -56.09 4 7 0 128 285.259 3 ↓
Mid Mid (pH 6-8) -0.85 0.21 -15.83 3 7 0 116 285.259 4 ↓

Analogs

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Popular Name: 3-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-4-[[(3Z)-4-oxo-3-(1H-pyrimidin-2-ylidene)cyclohexa-1,5-dien 3-[[(1R)-1-(3-hydroxyphenyl)ethy…

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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) 1.26 4.03 -40.8 3 8 0 125 402.41 4 ↓

Analogs

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Popular Name: 3-amino-4-(benzylamino)cyclobut-3-ene-1,2-dione 3-amino-4-(benzylamino)cyclobut-…

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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) -0.62 1.56 -6.73 2 4 0 70 202.213 3 ↓
Hi High (pH 8-9.5) -0.62 1.7 -8.4 1 4 0 68 201.205 3 ↓
Mid Mid (pH 6-8) -0.29 0.67 -34.55 4 4 1 75 203.221 3 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.62 4.99 -11.67 1 7 0 88 361.373 5 ↓
Ref Reference (pH 7) 3.49 1.72 -14.32 2 7 0 95 361.373 4 ↓
Hi High (pH 8-9.5) 3.49 2.52 -37.73 1 7 -1 98 360.365 4 ↓

Analogs

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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

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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

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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

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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,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

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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

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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

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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-[[(1R)-2,2,2-trifluoro-1-phenyl-ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dim 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 40 0.33 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 40 0.33 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 14 0.35 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 40 0.33 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) 1.63 4.85 -18.44 2 7 0 99 433.386 6 ↓
Hi High (pH 8-9.5) 1.63 5.81 -33.73 1 7 0 102 432.378 6 ↓
Hi High (pH 8-9.5) 1.63 5.5 -30.37 1 7 0 102 432.378 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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-[3-[benzyl(methyl)amino]propylamino]-4-(p-tolyl)cyclobut-3-ene-1,2-dione 3-[3-[benzyl(methyl)amino]propyl…

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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) 2.66 10.57 -57.98 1 4 0 51 349.454 7 ↓
Hi High (pH 8-9.5) 2.66 8.22 -9.58 0 4 0 50 348.446 7 ↓
Hi High (pH 8-9.5) 2.66 8.25 -7.48 0 4 0 50 348.446 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(p-tolyl)-4-(2-pyrrolidin-1-ylethylamino)cyclobut-3-ene-1,2-dione 3-(p-tolyl)-4-(2-pyrrolidin-1-yl…

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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) 1.40 7.39 -40.94 1 4 0 51 285.367 4 ↓
Hi High (pH 8-9.5) 1.40 4.91 -7.29 0 4 0 50 284.359 4 ↓
Hi High (pH 8-9.5) 1.40 4.94 -6.21 0 4 0 50 284.359 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[(3S)-3-methyl-1-piperidyl]propylamino]-4-(p-tolyl)cyclobut-3-ene-1,2-dione 3-[3-[(3S)-3-methyl-1-piperidyl]…

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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) 2.42 9.45 -48.01 1 4 0 51 327.448 5 ↓
Mid Mid (pH 6-8) 2.42 9.43 -59.46 1 4 0 51 327.448 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[(3R)-3-methyl-1-piperidyl]propylamino]-4-(p-tolyl)cyclobut-3-ene-1,2-dione 3-[3-[(3R)-3-methyl-1-piperidyl]…

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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) 2.42 9.45 -47.99 1 4 0 51 327.448 5 ↓
Mid Mid (pH 6-8) 2.42 9.43 -59.35 1 4 0 51 327.448 5 ↓

Analogs

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Popular Name: 3-[[1-(m-tolylmethyl)-4-piperidyl]methylamino]-4-(p-tolyl)cyclobut-3-ene-1,2-dione 3-[[1-(m-tolylmethyl)-4-piperidy…

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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) 3.59 12.38 -52.93 1 4 0 51 389.519 5 ↓
Mid Mid (pH 6-8) 3.59 12.27 -63.97 1 4 0 51 389.519 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-benzylpiperazin-1-yl)ethylamino]-4-(p-tolyl)cyclobut-3-ene-1,2-dione 3-[2-(4-benzylpiperazin-1-yl)eth…

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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 9.24 -73.41 1 5 0 54 390.507 6 ↓
Mid Mid (pH 6-8) 2.29 9.22 -84.73 1 5 0 54 390.507 6 ↓
Mid Mid (pH 6-8) 2.29 6.98 -7.75 0 5 0 53 389.499 6 ↓

Analogs

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Popular Name: 3-[3-(azepan-1-yl)propylamino]-4-phenyl-cyclobut-3-ene-1,2-dione 3-[3-(azepan-1-yl)propylamino]-4…

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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) 2.23 8.75 -47.37 1 4 0 51 313.421 5 ↓
Mid Mid (pH 6-8) 2.23 8.73 -59.44 1 4 0 51 313.421 5 ↓

Analogs

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Popular Name: 3-(3,4-dimethylphenyl)-4-[2-(4-methylpiperazin-1-yl)anilino]cyclobut-3-ene-1,2-dione 3-(3,4-dimethylphenyl)-4-[2-(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) 2.98 11.55 -59.5 1 5 0 54 376.48 3 ↓
Hi High (pH 8-9.5) 2.98 9.2 -7.76 0 5 0 53 375.472 3 ↓

Analogs

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Popular Name: 3-[2-(azepan-1-yl)ethylamino]-4-(4-isopropylphenyl)cyclobut-3-ene-1,2-dione 3-[2-(azepan-1-yl)ethylamino]-4-…

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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) 3.47 9.93 -39.48 1 4 0 51 341.475 5 ↓
Hi High (pH 8-9.5) 3.47 7.83 -6.52 0 4 0 50 340.467 5 ↓
Hi High (pH 8-9.5) 3.47 7.85 -5.71 0 4 0 50 340.467 5 ↓

Analogs

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Popular Name: 3-(4-isopropylphenyl)-4-[2-[(2R)-2-methyl-1-piperidyl]ethylamino]cyclobut-3-ene-1,2-dione 3-(4-isopropylphenyl)-4-[2-[(2R)…

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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) 3.30 9.79 -38.61 1 4 0 51 341.475 5 ↓
Hi High (pH 8-9.5) 3.30 7.65 -6.28 0 4 0 50 340.467 5 ↓
Hi High (pH 8-9.5) 3.30 7.68 -6.14 0 4 0 50 340.467 5 ↓

Analogs

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Popular Name: 3-(4-isopropylphenyl)-4-[2-[(2S)-2-methyl-1-piperidyl]ethylamino]cyclobut-3-ene-1,2-dione 3-(4-isopropylphenyl)-4-[2-[(2S)…

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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) 3.30 9.8 -37.61 1 4 0 51 341.475 5 ↓
Hi High (pH 8-9.5) 3.30 7.66 -6.73 0 4 0 50 340.467 5 ↓
Hi High (pH 8-9.5) 3.30 7.69 -5.75 0 4 0 50 340.467 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-isopropylphenyl)-4-[3-[(3R)-3-methyl-1-piperidyl]propylamino]cyclobut-3-ene-1,2-dione 3-(4-isopropylphenyl)-4-[3-[(3R)…

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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) 3.48 10.67 -47.5 1 4 0 51 355.502 6 ↓
Mid Mid (pH 6-8) 3.48 10.64 -59.13 1 4 0 51 355.502 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-isopropylphenyl)-4-[3-[(3S)-3-methyl-1-piperidyl]propylamino]cyclobut-3-ene-1,2-dione 3-(4-isopropylphenyl)-4-[3-[(3S)…

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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) 3.48 10.67 -47.52 1 4 0 51 355.502 6 ↓
Mid Mid (pH 6-8) 3.48 10.64 -59.27 1 4 0 51 355.502 6 ↓

Analogs

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Popular Name: 3-[2-(4-benzylpiperazin-1-yl)ethylamino]-4-(4-isopropylphenyl)cyclobut-3-ene-1,2-dione 3-[2-(4-benzylpiperazin-1-yl)eth…

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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) 3.35 10.49 -73.23 1 5 0 54 418.561 7 ↓
Mid Mid (pH 6-8) 3.35 10.47 -84.74 1 5 0 54 418.561 7 ↓
Mid Mid (pH 6-8) 3.35 8.23 -7.5 0 5 0 53 417.553 7 ↓

Analogs

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Popular Name: 3-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-4-(4-isopropylphenyl)cyclobut-3-ene-1,2-dione 3-[3-(4-cyclohexylpiperazin-1-yl…

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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) 4.13 10.71 -53.81 1 5 0 54 424.609 7 ↓
Hi High (pH 8-9.5) 4.13 8.5 -6.36 0 5 0 53 423.601 7 ↓
Hi High (pH 8-9.5) 4.13 8.47 -7.91 0 5 0 53 423.601 7 ↓

Analogs

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Popular Name: 3-[(1-benzyl-4-piperidyl)amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione 3-[(1-benzyl-4-piperidyl)amino]-…

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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) 3.06 12.08 -52.49 1 4 0 51 389.519 4 ↓
Hi High (pH 8-9.5) 3.06 9.84 -7.06 0 4 0 50 388.511 4 ↓
Hi High (pH 8-9.5) 3.06 9.79 -8.57 0 4 0 50 388.511 4 ↓

Analogs

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Popular Name: [benzoyloxy-[2-(4,4-diethyl-8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-6-yl)ethyl]phosphoryl] [benzoyloxy-[2-(4,4-diethyl-8,9-…

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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) 3.07 11.98 -16.91 0 9 0 119 524.51 11 ↓

Analogs

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Popular Name: N-(4-cyanophenyl)-N-[3,4-dioxo-2-[[(1S)-1,2,2-trimethylpropyl]amino]cyclobuten-1-yl]benzamide N-(4-cyanophenyl)-N-[3,4-dioxo-2…

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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) 2.98 10.28 -12.95 0 6 0 91 401.466 5 ↓
Mid Mid (pH 6-8) 2.98 9.91 -11.18 0 6 0 91 401.466 5 ↓

Analogs

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Popular Name: N-(4-cyanophenyl)-N-[3,4-dioxo-2-[[(1R)-1,2,2-trimethylpropyl]amino]cyclobuten-1-yl]benzamide N-(4-cyanophenyl)-N-[3,4-dioxo-2…

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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) 2.98 10.7 -13.2 0 6 0 91 401.466 5 ↓
Mid Mid (pH 6-8) 2.98 9.52 -11.67 0 6 0 91 401.466 5 ↓

Analogs

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Popular Name: (E)-N-(4-cyanophenyl)-N-[3,4-dioxo-2-[[(1S)-1,2,2-trimethylpropyl]amino]cyclobuten-1-yl]-3-phenyl-pr (E)-N-(4-cyanophenyl)-N-[3,4-dio…

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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) 3.62 13.11 -15.58 0 6 0 91 427.504 6 ↓
Mid Mid (pH 6-8) 3.62 13.1 -17.19 0 6 0 91 427.504 6 ↓

Analogs

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Popular Name: N-(4-cyanophenyl)-N-[3,4-dioxo-2-[[(1S)-1,2,2-trimethylpropyl]amino]cyclobuten-1-yl]acetamide N-(4-cyanophenyl)-N-[3,4-dioxo-2…

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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) 1.31 7.25 -10.69 0 6 0 91 339.395 4 ↓
Mid Mid (pH 6-8) 1.31 6.93 -13.71 0 6 0 91 339.395 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-cyanophenyl)-N-[3,4-dioxo-2-[[(1R)-1,2,2-trimethylpropyl]amino]cyclobuten-1-yl]acetamide N-(4-cyanophenyl)-N-[3,4-dioxo-2…

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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) 1.31 7.09 -12.36 0 6 0 91 339.395 4 ↓
Mid Mid (pH 6-8) 1.31 7.11 -14.04 0 6 0 91 339.395 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-cyanophenyl)-N-[2-(isopropylamino)-3,4-dioxo-cyclobuten-1-yl]acetamide N-(4-cyanophenyl)-N-[2-(isopropy…

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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) -0.05 5.33 -11.54 0 6 0 91 297.314 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyanophenyl)-N-[3,4-dioxo-2-[[(1S)-1,2,2-trimethylpropyl]amino]cyclobuten-1-yl]acetamide N-(3-cyanophenyl)-N-[3,4-dioxo-2…

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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) 1.29 7.1 -12.26 0 6 0 91 339.395 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyanophenyl)-N-[3,4-dioxo-2-[[(1R)-1,2,2-trimethylpropyl]amino]cyclobuten-1-yl]acetamide N-(3-cyanophenyl)-N-[3,4-dioxo-2…

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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) 1.29 7.1 -12.51 0 6 0 91 339.395 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(tert-butylamino)-3,4-dioxo-cyclobuten-1-yl]-N-(3-pyridyl)acetamide N-[2-(tert-butylamino)-3,4-dioxo…

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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) -0.36 3.34 -9.54 0 6 0 80 287.319 3 ↓

Parameters Provided:

ring.id = 9036
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 = 9036 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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