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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-[1-[9-(4-ethoxyphenyl)-10-oxo-5,7,9-triazabicyclo[4.4.0]deca-2,4,7,11-tetraen-8-yl]ethyl]-2-[4-flu N-[1-[9-(4-ethoxyphenyl)-10-oxo-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.26 Binding ≤ 10μM
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 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) 4.60 3.27 -15.85 0 8 0 90 605.592 10 ↓
Lo Low (pH 4.5-6) 4.60 3.38 -55.67 1 8 1 91 606.6 10 ↓

Analogs

36184714
36184714
16427428
16427428
16427430
16427430

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Popular Name: N-(2-dimethylaminoethyl)-N-[(1S)-1-[3-(4-fluorophenyl)-4-oxo-quinazolin-2-yl]ethyl]decanamide N-(2-dimethylaminoethyl)-N-[(1S)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.21 Binding ≤ 10μM
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 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) 6.78 17.31 -50.55 1 6 1 60 509.69 14 ↓

Analogs

16427428
16427428
16427430
16427430
36184713
36184713

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Popular Name: N-(2-dimethylaminoethyl)-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxo-quinazolin-2-yl]ethyl]decanamide N-(2-dimethylaminoethyl)-N-[(1R)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 146 0.26 Binding ≤ 10μM
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.21 Binding ≤ 10μM
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 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) 6.78 18.02 -58.27 1 6 1 60 509.69 14 ↓

Analogs

5311319
5311319

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Popular Name: 1-(4-bromophenyl)-2-(2-imino-3-methyl-benzoimidazol-1-yl)-ethanone 1-(4-bromophenyl)-2-(2-imino-3-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 800 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) -0.41 11.91 -34.35 2 4 1 52 345.22 3 ↓

Analogs

1240798
1240798
1254944
1254944
19707427
19707427
19790097
19790097
19790308
19790308

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Popular Name: 1-(3,4-dichlorophenyl)-2-(2-imino-3-methyl-benzoimidazol-1-yl)-ethanone 1-(3,4-dichlorophenyl)-2-(2-imin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 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) 0.06 12.25 -37.87 2 4 1 52 335.214 3 ↓

Analogs

40148848
40148848

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Popular Name: 1-(4-chlorophenyl)-2-(2-imino-3-propyl-benzoimidazol-1-yl)-ethanone 1-(4-chlorophenyl)-2-(2-imino-3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1100 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) 0.34 13.46 -33.7 2 4 1 52 328.823 5 ↓

Analogs

40148848
40148848

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Popular Name: 1-(4-chlorophenyl)-2-(2-imino-3-methyl-benzoimidazol-1-yl)-ethanone 1-(4-chlorophenyl)-2-(2-imino-3-…

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And 12 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.41 Binding ≤ 10μM
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 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) -0.54 11.81 -34.33 2 4 1 52 300.769 3 ↓
Ref Reference (pH 7) -0.54 11.79 -34.38 2 4 1 52 300.769 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-acetylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone 2-(2-acetylbenzimidazol-1-yl)-1-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.32 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 10.07 -15.12 0 7 0 98 323.308 5 ↓

Analogs

34979824
34979824
34979826
34979826
34980405
34980405
34980406
34980406
34980669
34980669

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-acetylbenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone 2-(2-acetylbenzimidazol-1-yl)-1-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.32 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) 3.33 9.92 -12.43 0 4 0 52 312.756 4 ↓

Analogs

40148848
40148848

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-2-(3-ethyl-2-imino-benzoimidazol-1-yl)-ethanone 1-(4-chlorophenyl)-2-(3-ethyl-2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.39 Binding ≤ 10μM
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.35 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) -0.17 12.7 -33.75 2 4 1 52 314.796 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-adamantyl)-1-benzyl-piperidin-4-amine N-(2-adamantyl)-1-benzyl-piperid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR3-2-E C-X-C Chemokine Receptor Type 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 3981 0.32 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) 4.69 10.14 -37.75 2 2 1 20 325.52 4 ↓
Mid Mid (pH 6-8) 4.84 9.39 -7.1 1 3 0 28 352.865 3 ↓
Mid Mid (pH 6-8) 4.84 11.05 -32.07 2 3 1 30 353.873 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-{[Benzyl-(4-chloro-benzenesulfonyl)-amino]-methyl}-benzoic acid 4-{[Benzyl-(4-chloro-benzenesulf…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2940 0.28 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) 4.64 11.16 -56.94 0 5 -1 78 414.89 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[benzyl-(4-chlorophenyl)sulfonyl-amino]methyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzamide 4-[[benzyl-(4-chlorophenyl)sulfo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2275 0.23 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) 4.29 10.02 -14.53 1 6 0 76 499.032 9 ↓

Analogs

23001960
23001960

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Popular Name: 7,7-dimethyl-1-[({4-[5-(trifluoromethyl)-2-pyridinyl]piperazino}sulfonyl)methyl]bicyclo[2.2.1]heptan-2-one 7,7-dimethyl-1-[({4-[5-(trifluor…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 251 0.31 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) 2.61 8.41 -15.46 0 6 0 71 445.507 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(((4-(3-chloro-5-(trifluoromethyl)(2-pyridyl))piperazinyl)sulfonyl)methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one 1-(((4-(3-chloro-5-(trifluoromet…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 398 0.29 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) 3.22 8.87 -14.4 0 6 0 71 479.952 5 ↓

Parameters Provided:

annotation.name = CXCR3_HUMAN
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 'CXCR3\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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