UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13742590
13742590

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Popular Name: JWH 200 JWH 200

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADCY5-1-E Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic Eukaryotes 275 0.32 Binding ≤ 10μM
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.39 Binding ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.39 Binding ≤ 10μM
PTGDS-1-E Prostaglandin-H2 D-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.40 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 6 0.40 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) 4.65 11.33 -13.19 0 4 0 34 384.479 5 ↓

Analogs

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Popular Name: (4-Methoxyphenyl)(2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)methanone (4-Methoxyphenyl)(2-methyl-1-(2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 3155 0.28 Binding ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3155 0.28 Binding ≤ 10μM
PTGDS-1-E Prostaglandin-H2 D-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.27 Binding ≤ 10μM
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 453 0.32 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 530 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) 3.77 8.87 -10.91 0 5 0 44 378.472 6 ↓

Analogs

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Popular Name: Clometacin Clometacin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTGDS-1-E Prostaglandin-H2 D-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 200 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) 3.79 11.06 -50.8 0 5 -1 71 356.785 5 ↓

Analogs

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Popular Name: (4-Methoxyphenyl)[1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl]-methanone (4-Methoxyphenyl)[1-[2-(4-morpho…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 390 0.33 Binding ≤ 10μM
PTGDS-1-E Prostaglandin-H2 D-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.27 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 101 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) 3.54 8.18 -14.5 0 5 0 44 364.445 6 ↓

Analogs

11012
11012

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Popular Name: Ketorolac Ketorolac

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTGDS-1-E Prostaglandin-H2 D-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.49 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) 2.20 8.67 -49.33 0 4 -1 62 254.265 3 ↓

Analogs

2279
2279

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Popular Name: Ketorolac Ketorolac

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTGDS-1-E Prostaglandin-H2 D-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.49 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) 2.20 8.61 -49.61 0 4 -1 62 254.265 3 ↓

Analogs

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Popular Name: Indomethacin Indomethacin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 6000 0.29 Binding ≤ 10μM
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.29 Binding ≤ 10μM
IL8-1-E Interleukin-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.41 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 9 0.45 Binding ≤ 10μM
PTGDS-1-E Prostaglandin-H2 D-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.35 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic Eukaryotes 7000 0.29 Functional ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.38 Functional ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.43 Functional ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.39 Functional ≤ 10μM
Z102213-1-O Blood (cluster #1 Of 2), Other Other 400 0.36 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 800 0.34 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 500 0.35 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 800 0.34 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 53 0.41 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 4 0.47 Functional ≤ 10μM
Z81267-1-O Mononuclear Cell Line (cluster #1 Of 1), Other Other 300 0.37 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) 3.99 11.18 -50.91 0 5 -1 71 356.785 4 ↓

Parameters Provided:

annotation.name = PTGDS_MOUSE
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 'PTGDS\\_MOUSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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