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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: (2Z,5Z)-5-(3-Chloro-4-((R)-2,3-dihydroxypropoxy)benzylidene)-2-(propylimino)-3-(o-tolyl)thiazolidin-4-one (2Z,5Z)-5-(3-Chloro-4-((R)-2,3-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S1PR1-1-E Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.36 Binding ≤ 10μM
S1PR1-1-E Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.36 Binding ≤ 10μM
S1PR3-2-E Sphingosine 1-phosphate Receptor Edg-3 (cluster #2 Of 3), Eukaryotic Eukaryotes 109 0.31 Binding ≤ 10μM
S1PR3-2-E Sphingosine 1-phosphate Receptor Edg-3 (cluster #2 Of 3), Eukaryotic Eukaryotes 174 0.31 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) 5.16 6.98 -16.1 2 6 0 84 460.983 8 ↓

Analogs

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Popular Name: W146 (trifluoroacetate salt) W146 (trifluoroacetate salt)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S1PR1-1-E Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 77 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) 1.84 4.13 -48.14 5 6 0 117 342.376 10 ↓
Mid Mid (pH 6-8) 1.84 5.24 -103.59 4 6 -1 120 341.368 10 ↓

Analogs

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Popular Name: W140 (trifluoroacetate salt) W140 (trifluoroacetate salt)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S1PR1-1-E Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4630 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) 1.84 4.14 -47.89 5 6 0 117 342.376 10 ↓
Mid Mid (pH 6-8) 1.84 5.25 -103.22 4 6 -1 120 341.368 10 ↓

Analogs

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Popular Name: 1-(4-(5-(4-Isobutylphenyl)-1,2,4-oxadiazol-3-yl)benzyl)azetidine-3-carboxylic acid 1-(4-(5-(4-Isobutylphenyl)-1,2,4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S1PR1-1-E Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
S1PR3-1-E Sphingosine 1-phosphate Receptor Edg-3 (cluster #1 Of 3), Eukaryotic Eukaryotes 12 0.38 Binding ≤ 10μM
S1PR4-1-E Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.35 Binding ≤ 10μM
S1PR5-1-E Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 2), Eukaryotic Eukaryotes 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) 4.31 0.68 -54.96 1 6 0 83 391.471 7 ↓

Analogs

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Popular Name: 2-{5-[4-(tert-butyl)phenyl]-1,3,4-oxadiazol-2-yl}aniline 2-{5-[4-(tert-butyl)phenyl]-1,3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S1PR1-1-E Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 27 0.48 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) 4.87 -1.08 -7.47 2 4 0 64 293.37 3 ↓

Analogs

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Popular Name: 5-[4-phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole 5-[4-phenyl-5-(trifluoromethyl)-…

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And 15 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S1PR1-1-E Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 37 0.35 Binding ≤ 10μM
S1PR5-1-E Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 2), Eukaryotic Eukaryotes 4600 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) 7.24 11.26 -7.5 0 3 0 39 440.368 5 ↓

Analogs

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Popular Name: Fingolimod hydrochloride Fingolimod hydrochloride

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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
S1PR1-1-E Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.39 Binding ≤ 10μM
S1PR5-2-E Sphingosine 1-phosphate Receptor Edg-8 (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.36 Binding ≤ 10μM
Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 6 0.52 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5000 0.34 Functional ≤ 10μM
Z80475-2-O SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other Other 5000 0.34 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 5000 0.34 Functional ≤ 10μM
Z81252-7-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other Other 5000 0.34 Functional ≤ 10μM
Z81331-6-O SW-620 (Colon Adenocarcinoma Cells) (cluster #6 Of 6), Other Other 5000 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) 4.72 5.01 -42.74 5 3 1 68 308.486 12 ↓

Analogs

2143795
2143795

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Popular Name: 3-phenyl-5-[4-phenyl-5-(trifluoromethyl)-2-thienyl]-1,2,4-oxadiazole 3-phenyl-5-[4-phenyl-5-(trifluor…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S1PR1-1-E Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 25 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) 6.37 1.68 -6.01 0 3 0 38 372.371 4 ↓

Analogs

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Popular Name: 3-phenyl-1-(trimethylBLAHyl)-prop-2-en-1-one 3-phenyl-1-(trimethylBLAHyl)-pro…

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And 3 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S1PR1-1-E Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 34 0.48 Binding ≤ 10μM
S1PR5-1-E Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 2), Eukaryotic Eukaryotes 1760 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) 4.19 2.43 -8.31 0 3 0 34 292.382 2 ↓

Analogs

16040284
16040284

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Popular Name: 3-phenyl-1-(trimethylBLAHyl)propan-1-one 3-phenyl-1-(trimethylBLAHyl)prop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S1PR1-1-E Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 86 0.45 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 2.31 -6.97 0 3 0 34 294.398 3 ↓

Parameters Provided:

target.name = S1PR1-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'S1PR1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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