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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: 1-ethyl-1-(o-tolyl)-3-phenyl-guanidine 1-ethyl-1-(o-tolyl)-3-phenyl-gua…

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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) 3.96 11.08 -23.26 3 3 1 41 254.357 5 ↓
Hi High (pH 8-9.5) 3.84 10.69 -4.75 2 3 0 42 253.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-1,3-diphenyl-guanidine 1-ethyl-1,3-diphenyl-guanidine

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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) 3.56 10.29 -24.97 3 3 1 41 240.33 5 ↓
Hi High (pH 8-9.5) 3.44 10.25 -7.04 2 3 0 42 239.322 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-cyanoethyl)-1,3-diphenyl-guanidine 1-(2-cyanoethyl)-1,3-diphenyl-gu…

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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) 2.65 9.98 -37.64 3 4 1 65 265.34 6 ↓
Mid Mid (pH 6-8) 2.52 10.75 -7.95 2 4 0 65 264.332 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-1-(m-tolyl)-3-phenyl-guanidine 1-ethyl-1-(m-tolyl)-3-phenyl-gua…

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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) 3.99 10.96 -24.95 3 3 1 41 254.357 5 ↓
Hi High (pH 8-9.5) 3.86 10.91 -7.12 2 3 0 42 253.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-1-(3-fluorophenyl)-3-phenyl-guanidine 1-ethyl-1-(3-fluorophenyl)-3-phe…

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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) 3.70 10.36 -28.07 3 3 1 41 258.32 5 ↓
Mid Mid (pH 6-8) 3.57 10.31 -6.94 2 3 0 42 257.312 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorophenyl)-1-methyl-3-phenyl-guanidine 1-(4-fluorophenyl)-1-methyl-3-ph…

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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 9.39 -30.03 3 3 1 41 244.293 4 ↓
Mid Mid (pH 6-8) 3.22 9.46 -5.14 2 3 0 42 243.285 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-methoxyphenyl)-1-methyl-3-phenyl-guanidine 1-(2-methoxyphenyl)-1-methyl-3-p…

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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) 3.20 9.22 -23.26 3 4 1 50 256.329 5 ↓
Mid Mid (pH 6-8) 3.07 8.81 -7.32 2 4 0 51 255.321 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-methoxyphenyl)-1-methyl-3-phenyl-guanidine 1-(3-methoxyphenyl)-1-methyl-3-p…

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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) 3.22 8.62 -27.62 3 4 1 50 256.329 5 ↓
Mid Mid (pH 6-8) 3.09 8.69 -6.61 2 4 0 51 255.321 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methoxyphenyl)-1-methyl-3-phenyl-guanidine 1-(4-methoxyphenyl)-1-methyl-3-p…

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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) 3.25 8.62 -28.43 3 4 1 50 256.329 5 ↓
Hi High (pH 8-9.5) 3.12 8.69 -5.88 2 4 0 51 255.321 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-ethylphenyl)-1-methyl-3-phenyl-guanidine 1-(4-ethylphenyl)-1-methyl-3-phe…

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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) 4.10 10.78 -26.16 3 3 1 41 254.357 5 ↓
Hi High (pH 8-9.5) 3.97 10.84 -4.85 2 3 0 42 253.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,5-dimethylphenyl)-1-methyl-3-phenyl-guanidine 1-(3,5-dimethylphenyl)-1-methyl-…

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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) 4.01 10.64 -26.09 3 3 1 41 254.357 4 ↓
Hi High (pH 8-9.5) 3.88 10.72 -5.02 2 3 0 42 253.349 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,4-dimethylphenyl)-1-methyl-3-phenyl-guanidine 1-(2,4-dimethylphenyl)-1-methyl-…

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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) 4.01 11.12 -23.83 3 3 1 41 254.357 4 ↓
Hi High (pH 8-9.5) 3.88 10.73 -4.87 2 3 0 42 253.349 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-3-phenyl-1-(p-tolyl)guanidine 1-ethyl-3-phenyl-1-(p-tolyl)guan…

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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) 4.01 10.97 -24.93 3 3 1 41 254.357 5 ↓
Hi High (pH 8-9.5) 3.88 10.92 -7.06 2 3 0 42 253.349 4 ↓

Analogs

13733778
13733778

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-1-(o-tolyl)-3-phenyl-guanidine 1-methyl-1-(o-tolyl)-3-phenyl-gu…

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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 10.46 -23.88 3 3 1 41 240.33 4 ↓
Mid Mid (pH 6-8) 3.46 10.06 -5.11 2 3 0 42 239.322 3 ↓

Analogs

13733781
13733781

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-1-(m-tolyl)-3-phenyl-guanidine 1-methyl-1-(m-tolyl)-3-phenyl-gu…

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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) 3.61 9.98 -26.09 3 3 1 41 240.33 4 ↓
Hi High (pH 8-9.5) 3.48 10.06 -5.11 2 3 0 42 239.322 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-3-phenyl-1-(p-tolyl)guanidine 1-methyl-3-phenyl-1-(p-tolyl)gua…

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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) 3.64 10.01 -26.15 3 3 1 41 240.33 4 ↓
Hi High (pH 8-9.5) 3.51 10.07 -5.03 2 3 0 42 239.322 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-fluorophenyl)-1-methyl-3-phenyl-guanidine 1-(2-fluorophenyl)-1-methyl-3-ph…

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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 9.92 -24.81 3 3 1 41 244.293 4 ↓
Mid Mid (pH 6-8) 3.17 9.52 -7.65 2 3 0 42 243.285 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-fluorophenyl)-1-methyl-3-phenyl-guanidine 1-(3-fluorophenyl)-1-methyl-3-ph…

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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) 3.33 9.38 -29.28 3 3 1 41 244.293 4 ↓
Mid Mid (pH 6-8) 3.20 9.46 -5.85 2 3 0 42 243.285 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-1-(2-fluorophenyl)-3-phenyl-guanidine 1-ethyl-1-(2-fluorophenyl)-3-phe…

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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) 3.68 10.72 -24.53 3 3 1 41 258.32 5 ↓
Hi High (pH 8-9.5) 3.55 10.32 -7.22 2 3 0 42 257.312 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-1-(4-fluorophenyl)-3-phenyl-guanidine 1-ethyl-1-(4-fluorophenyl)-3-phe…

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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) 3.73 10.36 -28.65 3 3 1 41 258.32 5 ↓
Hi High (pH 8-9.5) 3.60 10.32 -7.06 2 3 0 42 257.312 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chloro-4-fluoro-phenyl)-3-phenyl-guanidine 1-(3-chloro-4-fluoro-phenyl)-3-p…

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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) 3.71 8.93 -34.01 4 3 1 50 264.711 4 ↓
Hi High (pH 8-9.5) 3.58 8.7 -7.28 3 3 0 50 263.703 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxy-phenyl]-2-cyano-3-(o-tolyl)guanidine 1-[4-chloro-3-(dimethylsulfamoyl…

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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 378 0.33 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 17 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 378 0.33 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 17 0.40 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 378 0.33 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 17 0.40 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) 2.99 10.06 -31.61 2 8 -1 120 406.875 6 ↓
Hi High (pH 8-9.5) 2.99 10.74 -94.77 1 8 -2 123 405.867 6 ↓
Hi High (pH 8-9.5) 2.99 10.57 -206.24 0 8 -3 125 404.859 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxy-phenyl]-2-cyano-3-(2-fluorophenyl)guanidine 1-[4-chloro-3-(dimethylsulfamoyl…

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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 1548 0.30 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 9 0.42 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 1548 0.30 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 9 0.42 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) 2.70 9.21 -37.94 2 8 -1 120 410.838 6 ↓
Hi High (pH 8-9.5) 2.70 8.67 -102.25 1 8 -2 122 409.83 6 ↓
Hi High (pH 8-9.5) 2.70 9.6 -204.62 0 8 -3 125 408.822 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxy-phenyl]-2-cyano-3-[2-(trifluoromethyl)phenyl]guanidine 1-[4-chloro-3-(dimethylsulfamoyl…

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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 411 0.30 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 12 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 411 0.30 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 12 0.37 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 411 0.30 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 12 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) 3.44 10.34 -36.05 2 8 -1 120 460.845 7 ↓
Hi High (pH 8-9.5) 3.44 10.88 -199.51 0 8 -3 125 458.829 7 ↓
Hi High (pH 8-9.5) 3.44 9.69 -98.58 1 8 -2 122 459.837 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxy-phenyl]-2-cyano-3-(2-ethylphenyl)guanidine 1-[4-chloro-3-(dimethylsulfamoyl…

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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 512 0.31 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 15 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 512 0.31 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 15 0.39 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 512 0.31 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 15 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) 3.46 10.92 -32.05 2 8 -1 120 420.902 7 ↓
Hi High (pH 8-9.5) 3.46 11.01 -209.13 0 8 -3 125 418.886 7 ↓
Hi High (pH 8-9.5) 3.46 11.56 -95.5 1 8 -2 123 419.894 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxy-phenyl]-2-cyano-3-(2-isopropylphenyl)guanidine 1-[4-chloro-3-(dimethylsulfamoyl…

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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 7289 0.25 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 112 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 112 0.34 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 7289 0.25 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 112 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) 3.58 11.23 -32.67 2 8 -1 120 434.929 7 ↓
Hi High (pH 8-9.5) 3.58 12.15 -106.32 1 8 -2 123 433.921 7 ↓
Hi High (pH 8-9.5) 3.58 11.51 -210.35 0 8 -3 125 432.913 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-bromophenyl)-2-cyano-3-[3-(dimethylsulfamoyl)-2-hydroxy-4-methyl-phenyl]guanidine 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 187 0.35 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 187 0.35 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 7 0.42 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 187 0.35 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 7 0.42 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) 3.12 10.01 -36.81 2 8 -1 120 451.326 6 ↓
Hi High (pH 8-9.5) 3.12 10.96 -97.31 1 8 -2 123 450.318 6 ↓
Hi High (pH 8-9.5) 3.12 9.48 -102.55 1 8 -2 122 450.318 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-bromophenyl)-2-cyano-3-[3-(dimethylsulfamoyl)-4-fluoro-2-hydroxy-phenyl]guanidine 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 192 0.35 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 192 0.35 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 4 0.44 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 192 0.35 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 4 0.44 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) 2.84 9.46 -34.94 2 8 -1 120 455.289 6 ↓
Hi High (pH 8-9.5) 2.84 9.84 -198.27 0 8 -3 125 453.273 6 ↓
Mid Mid (pH 6-8) 2.84 10.38 -93.26 1 8 -2 123 454.281 6 ↓

Analogs

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Popular Name: 1-(2-bromophenyl)-2-cyano-3-[3-(dimethylsulfamoyl)-2-hydroxy-4-(trifluoromethyl)phenyl]guanidine 1-(2-bromophenyl)-2-cyano-3-[3-(…

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Activity (Go SEA)

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 0.33 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 100 0.33 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 7 0.38 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 100 0.33 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 7 0.38 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) 3.57 10.25 -33.38 2 8 -1 120 505.296 7 ↓
Hi High (pH 8-9.5) 3.57 9.42 -93.98 1 8 -2 122 504.288 7 ↓
Hi High (pH 8-9.5) 3.57 10.91 -195.21 0 8 -3 125 503.28 7 ↓

Parameters Provided:

ring.id = 21452
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 = 21452 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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