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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide N-[6-(2-hydroxyethoxy)-5-(3-meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 160 0.29 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.25 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.09 4.92 -55.34 1 9 -1 122 472.543 10 ↓

Analogs

21815492
21815492

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-(3,4-dimethylisoxazol-5-yl)-benzenesulfonamide 2-amino-N-(3,4-dimethylisoxazol-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 5900 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) 1.34 -0.16 -49.39 2 6 -1 100 266.302 3 ↓
Lo Low (pH 4.5-6) 1.34 0.52 -50.86 4 6 1 100 268.318 3 ↓
Lo Low (pH 4.5-6) 1.34 -0.3 -45.89 3 6 0 102 267.31 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Bosentan Bosentan

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And 2 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 8 0.29 Binding ≤ 10μM
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 8 0.29 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.25 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 310 0.23 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.16 6 -72.95 1 11 -1 148 550.617 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Darusentan Darusentan

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.38 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 16 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) 2.81 -2.52 -56.15 0 8 -1 102 409.418 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-34623 LS-34623

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.34 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 340 0.24 Binding ≤ 10μM
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
EDNRB-1-E Endothelin Receptor ET-B (cluster #1 Of 1), Eukaryotic Eukaryotes 417 0.24 Functional ≤ 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) 3.88 2.85 -68 0 9 -1 112 505.499 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethylisoxazol-5-yl)-4-fluoro-benzenesulfonamide N-(3,4-dimethylisoxazol-5-yl)-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 1000 0.47 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) 2.07 1.63 -44.18 0 5 -1 74 269.277 3 ↓
Lo Low (pH 4.5-6) 2.07 2.3 -11.75 1 5 0 72 270.285 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: INN) INN)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 5000 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) 0.99 1.7 -56.47 2 6 -1 100 266.302 3 ↓
Lo Low (pH 4.5-6) 0.99 1.75 -14.47 3 6 0 98 267.31 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC003707 DNC003707

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 55 0.42 Binding ≤ 10μM
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 1), Eukaryotic Eukaryotes 570 0.36 Functional ≤ 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 5.13 -52.58 0 6 -1 78 344.416 4 ↓
Lo Low (pH 4.5-6) 3.12 5.81 -49.53 2 6 1 77 346.432 4 ↓
Lo Low (pH 4.5-6) 3.12 5.18 -77.15 1 6 0 79 345.424 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(3,4-dimethylisoxazol-5-yl)sulfamoyl]phenyl]-3-phenyl-thiourea 1-[4-[(3,4-dimethylisoxazol-5-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 4100 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) 2.38 4.84 -58.36 2 7 -1 98 401.493 7 ↓
Lo Low (pH 4.5-6) 2.38 5.51 -22.81 3 7 0 96 402.501 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Sitaxsentan Sitaxsentan

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And 11 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9800 0.24 Binding ≤ 10μM
EDNRB-1-E Endothelin Receptor ET-B (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.39 Functional ≤ 10μM
Z50597-5-O Rattus Norvegicus (cluster #5 Of 5), Other Other 1 0.43 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) 3.56 5.18 -61.5 0 8 -1 110 453.905 6 ↓

Analogs

36724057
36724057

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethylisoxazol-5-yl)-4-hydroxy-benzenesulfonamide N-(3,4-dimethylisoxazol-5-yl)-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 9200 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) 1.43 -1.28 -48.5 1 6 -1 95 267.286 3 ↓
Lo Low (pH 4.5-6) 1.43 -0.62 -13.75 2 6 0 92 268.294 3 ↓

Analogs

21798853
21798853
21814181
21814181
37053663
37053663

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide 3-amino-N-(3,4-dimethylisoxazol-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 1300 0.46 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) 0.96 -0.55 -51.43 2 6 -1 100 266.302 3 ↓
Lo Low (pH 4.5-6) 0.96 0.11 -13.4 3 6 0 98 267.31 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethylisoxazol-5-yl)-4-ethylamino-benzenesulfonamide N-(3,4-dimethylisoxazol-5-yl)-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 5000 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) 2.14 1.18 -51.1 1 6 -1 86 294.356 5 ↓
Lo Low (pH 4.5-6) 2.14 1.74 -71.08 2 6 0 91 295.364 5 ↓
Lo Low (pH 4.5-6) 2.14 2.4 -48.69 3 6 1 89 296.372 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-yl)-5-dimethylamino-naphthalene-1-sulfonamide N-(1,3-benzodioxol-5-yl)-5-dimet…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 370 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) 3.81 6.62 -10.67 1 6 0 68 370.43 4 ↓
Hi High (pH 8-9.5) 3.81 6.63 -46.54 0 6 -1 70 369.422 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-[(2S)-3-hydroxy-2-methyl-3-oxo-propyl]-4-methoxy-ph (5S,6R,7R)-5-(1,3-benzodioxol-5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 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
Lo Low (pH 4.5-6) 5.45 12.76 -51.26 2 8 0 119 531.605 10 ↓

Analogs

5091174
5091174
5729377
5729377
37052608
37052608
37053076
37053076
37053079
37053079

Draw Identity 99% 90% 80% 70%

Popular Name: Sulfamethoxazole Sulfamethoxazole

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And 65 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.58 Binding ≤ 10μM
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 4000 0.44 Binding ≤ 10μM
Q72874-3-V Human Immunodeficiency Virus Type 1 Protease (cluster #3 Of 3), Viral Viruses 577 0.51 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) 0.61 1.11 -55.19 2 6 -1 100 252.275 3 ↓
Lo Low (pH 4.5-6) 0.61 1.11 -14.38 3 6 0 98 253.283 3 ↓

Analogs

37053661
37053661

Draw Identity 99% 90% 80% 70%

Popular Name: Sulfisoxazole Sulfisoxazole

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And 26 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 9000 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) 1.16 -0.53 -50.8 2 6 -1 100 266.302 2 ↓
Mid Mid (pH 6-8) 1.16 -0.6 -22.44 3 6 0 101 267.31 2 ↓
Lo Low (pH 4.5-6) 0.99 -0.7 -81.74 3 6 0 102 267.31 3 ↓

Analogs

605688
605688
39560000
39560000

Draw Identity 99% 90% 80% 70%

Popular Name: DNC013752 DNC013752

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And 1 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 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) 3.05 5.06 -75.7 2 8 -1 125 347.299 6 ↓
Hi High (pH 8-9.5) 3.05 5.82 -116.91 1 8 -2 128 346.291 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: entan entan

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 23 0.25 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) 2.82 3.5 -95.8 2 15 -1 202 604.629 12 ↓
Lo Low (pH 4.5-6) 2.82 3.66 -50.58 3 15 0 203 605.637 12 ↓

Analogs

37052707
37052707

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethylisoxazol-5-yl)-2-fluoro-benzenesulfonamide N-(3,4-dimethylisoxazol-5-yl)-2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 4700 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) 2.02 1.63 -53.91 0 5 -1 74 269.277 3 ↓
Lo Low (pH 4.5-6) 2.02 2.45 -13.31 1 5 0 72 270.285 3 ↓

Analogs

34559160
34559160
37053661
37053661

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-N-(3,4-dimethylisoxazol-5-yl)-benzenesulfonamide 2-bromo-N-(3,4-dimethylisoxazol-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 8000 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) 2.67 2.32 -50.05 0 5 -1 74 330.183 3 ↓
Lo Low (pH 4.5-6) 2.67 3.11 -12.44 1 5 0 72 331.191 3 ↓

Analogs

34026477
34026477
3812144
3812144

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-(4-methoxyphenyl)pyrrolidine- (2R,3S,4S)-4-(1,3-benzodioxol-5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 515 0.24 Binding ≤ 10μM
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
EDNRB-1-E Endothelin Receptor ET-B (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.64 13.4 -57.6 1 8 0 93 510.631 12 ↓
Hi High (pH 8-9.5) 5.64 11.89 -56.97 0 8 -1 91 509.623 12 ↓

Analogs

34026476
34026476
3812144
3812144

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-(4-methoxyphenyl)pyrrolidine- (2R,3S,4R)-4-(1,3-benzodioxol-5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 515 0.24 Binding ≤ 10μM
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
EDNRB-1-E Endothelin Receptor ET-B (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.64 13.81 -58.85 1 8 0 93 510.631 12 ↓
Hi High (pH 8-9.5) 5.64 12.1 -59.51 0 8 -1 91 509.623 12 ↓

Analogs

13740975
13740975

Draw Identity 99% 90% 80% 70%

Popular Name: CI1020 CI1020

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 780 0.23 Binding ≤ 10μM
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
EDNRB-1-E Endothelin Receptor ET-B (cluster #1 Of 1), Eukaryotic Eukaryotes 480 0.24 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 1 0.34 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.22 8.93 -20.37 1 9 0 102 506.507 8 ↓

Analogs

13740974
13740974

Draw Identity 99% 90% 80% 70%

Popular Name: CI1020 CI1020

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 780 0.23 Binding ≤ 10μM
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
EDNRB-1-E Endothelin Receptor ET-B (cluster #1 Of 1), Eukaryotic Eukaryotes 480 0.24 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 1 0.34 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.22 8.88 -20.54 1 9 0 102 506.507 8 ↓

Analogs

34026476
34026476
34026477
34026477

Draw Identity 99% 90% 80% 70%

Popular Name: Atrasentan Atrasentan

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 520 0.24 Binding ≤ 10μM
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
EDNRB-1-E Endothelin Receptor ET-B (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.64 1.68 -51.98 1 8 0 92 510.631 12 ↓

Parameters Provided:

annotation.name = EDNRA_RAT
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'EDNRA\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=EDNRA_RAT&filter.purchasability=purchasable

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