UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Ro 51 Ro 51

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.45 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 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) 2.88 3.83 -9.3 5 8 0 123 474.299 8 ↓
Lo Low (pH 4.5-6) 2.88 4.2 -33.26 6 8 1 124 475.307 8 ↓

Analogs

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Popular Name: Ormetoprim Ormetoprim

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.35 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 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) 1.39 4.67 -10.73 4 6 0 96 274.324 4 ↓
Mid Mid (pH 6-8) 1.39 5.17 -38.05 5 6 1 98 275.332 4 ↓

Analogs

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Popular Name: RO-3 RO-3

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1995 0.36 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 126 0.44 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) 1.98 5.87 -10.87 4 6 0 96 302.378 5 ↓
Mid Mid (pH 6-8) 1.98 2.46 -35.89 5 6 1 98 303.386 5 ↓

Analogs

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Popular Name: 5-(2-isopropyl-4-methoxy-phenoxy)pyrimidine-2,4-diamine 5-(2-isopropyl-4-methoxy-phenoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 398 0.45 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1585 0.41 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) 2.35 4.89 -6 4 6 0 96 274.324 4 ↓
Lo Low (pH 4.5-6) 2.35 5.38 -32.9 5 6 1 98 275.332 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(5-iodo-2-isopropyl-4-methoxy-phenoxy)pyrimidine-2,4-diamine 5-(5-iodo-2-isopropyl-4-methoxy-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 79 0.47 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.53 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) 3.36 6.02 -6.91 4 6 0 96 400.22 4 ↓
Lo Low (pH 4.5-6) 3.36 6.51 -32.33 5 6 1 98 401.228 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ISOPPADS ISOPPADS

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX1-1-E P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.32 Functional ≤ 10μM
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.28 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 84 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) -4.31 -3.32 -320.92 1 15 -4 262 507.351 8 ↓
Hi High (pH 8-9.5) -4.31 -2.32 -422.37 0 15 -5 265 506.343 8 ↓

Parameters Provided:

annotation.name = P2RX2_HUMAN
anotation.type = F10
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 'P2RX2\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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