UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (E)-N-(5-bromo-2-methoxy-phenyl)sulfonyl-3-[2-(2-naphthylmethyl)phenyl]prop-2-enamide (E)-N-(5-bromo-2-methoxy-phenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PE2R3-1-E Prostanoid EP3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.34 Binding ≤ 10μM
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 890 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) 6.57 10.31 -67.16 0 5 -1 79 535.439 7 ↓
Lo Low (pH 4.5-6) 6.39 12.28 -17.67 1 5 0 72 536.447 7 ↓

Analogs

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Popular Name: CAY10598 CAY10598

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.43 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) 2.50 8.18 -47.87 1 7 -1 93 382.488 11 ↓
Mid Mid (pH 6-8) 2.51 8.18 -15.41 2 7 0 95 383.496 11 ↓

Analogs

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Popular Name: MF498 MF498

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.19 Binding ≤ 10μM
PE2R2-1-E Prostanoid EP2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.19 Binding ≤ 10μM
PE2R3-1-E Prostanoid EP3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4000 0.18 Binding ≤ 10μM
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.27 Binding ≤ 10μM
PF2R-1-E Prostaglandin F2-alpha Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.19 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 630 0.20 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) 4.47 10.46 -61.22 0 10 -1 130 602.689 11 ↓

Analogs

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Popular Name: MK-2894 MK-2894

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PE2R2-1-E Prostanoid EP2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.22 Binding ≤ 10μM
PE2R3-1-E Prostanoid EP3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.36 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 250 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) 5.89 14.08 -59.26 1 4 -1 69 472.508 7 ↓

Parameters Provided:

target.name = PE2R4-1-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 'PE2R4-1-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=PE2R4-1-E&target.type=B10&filter.purchasability=purchasable

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