UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-{2-ethyl[(4-methylphenyl)sulfonyl]anilino}-N-(4-methoxybenzyl)acetamide 2-{2-ethyl[(4-methylphenyl)sulfo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PE2R1-1-E Prostanoid EP1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.33 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) 5.33 9.29 -16.66 1 6 0 76 452.576 9 ↓

Analogs

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Popular Name: GW 848687X GW 848687X

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PE2R1-1-E Prostanoid EP1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 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) 5.16 2.74 -53.55 0 4 -1 62 440.853 6 ↓

Analogs

27646610
27646610
34826099
34826099

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Popular Name: 2-(4-(4-Chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid 2-(4-(4-Chlorobenzyl)-7-fluoro-5…

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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
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 745 0.30 Binding ≤ 10μM
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.39 Binding ≤ 10μM
PE2R1-1-E Prostanoid EP1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1160 0.29 Binding ≤ 10μM
PE2R2-1-E Prostanoid EP2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 136 0.33 Binding ≤ 10μM
PE2R3-1-E Prostanoid EP3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 892 0.29 Binding ≤ 10μM
PF2R-1-E Prostaglandin F2-alpha Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9991 0.24 Binding ≤ 10μM
PI2R-1-E Prostanoid IP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6628 0.25 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.41 Binding ≤ 10μM
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.41 Functional ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 770 0.30 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) 1.07 -1.2 -48.64 0 5 -1 79 434.896 5 ↓
Hi High (pH 8-9.5) 7.27 15.64 -7.97 0 3 0 36 414.545 3 ↓

Parameters Provided:

target.name = PE2R1-1-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 'PE2R1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=PE2R1-1-E&target.type=B10&filter.purchasability=purchasable

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