UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: UNIBLUE A SODIUM SALT UNIBLUE A SODIUM SALT

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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 800 0.26 Binding ≤ 10μM
P2RX1-1-E P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7500 0.22 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) 1.12 2.79 -51.66 3 9 -1 163 483.503 5 ↓

Analogs

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Popular Name: 1,5-DIHYDRO-3-HYDROXY-8-METHYL[1,3,2]DIOXAPHOSPHEPINO[5,6-C]PYRIDIN-9-OL-3-OXIDE 1,5-DIHYDRO-3-HYDROXY-8-METHYL[1…

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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 5900 0.49 Binding ≤ 10μM
P2RX1-1-E P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5900 0.49 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) -0.44 0.72 -61.54 2 6 0 93 231.144 0 ↓
Hi High (pH 8-9.5) -0.44 1.07 -102.1 0 6 -2 95 229.128 0 ↓
Mid Mid (pH 6-8) -0.44 0.32 -48.54 1 6 -1 92 230.136 0 ↓

Analogs

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Popular Name: 1,5-DIHYDRO-3-HYDROXY-8-METHYL[1,3,2]DIOXAPHOSPHEPINO[5,6-C]PYRIDIN-9-OL-3-OXIDE 1,5-DIHYDRO-3-HYDROXY-8-METHYL[1…

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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 5900 0.49 Binding ≤ 10μM
P2RX1-1-E P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5900 0.49 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
Hi High (pH 8-9.5) -0.44 1.07 -102.08 0 6 -2 95 229.128 0 ↓
Mid Mid (pH 6-8) -0.44 1.48 -72.75 1 6 -1 96 230.136 0 ↓

Analogs

13704137
13704137

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Popular Name: 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridyl]azo]benzoic 4-[[4-formyl-5-hydroxy-6-methyl-…

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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 9 0.42 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 140 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) 1.63 4.76 -211.02 1 11 -3 187 392.24 7 ↓
Hi High (pH 8-9.5) 1.63 5.76 -289.42 0 11 -4 190 391.232 7 ↓

Analogs

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Popular Name: 7-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridyl]azo]-3-nitro-naphthalene-1,5-disulf 7-[[4-formyl-5-hydroxy-6-methyl-…

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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 14 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) -3.32 -0.54 -305.35 1 18 -4 308 602.408 9 ↓
Hi High (pH 8-9.5) -3.32 0.45 -400.52 0 18 -5 310 601.4 9 ↓

Analogs

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Popular Name: 1-Amino-4-(2'-(4",6"-dichloro-s-triazin-2-yl)amino)phenylamino)9,10-dihydro-9,10-dioxoanthracene-2,4'-disulphonic acid; 2-Anthracenesulfonic acid, 1-amino-4-((3-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-; 2-Anth 1-Amino-4-(2'-(4",6"-dichloro-s-…

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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 422 0.22 Functional ≤ 10μM
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 79 0.24 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 494 0.22 Functional ≤ 10μM
P2RY2-1-E Purinergic Receptor P2Y2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.17 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) 0.56 4.68 -94.13 4 14 -2 237 635.423 6 ↓

Analogs

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Popular Name: PPADStetrasodiumsalt PPADStetrasodiumsalt

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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 99 0.31 Functional ≤ 10μM
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.25 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.29 Functional ≤ 10μM
P2RX4-1-E P2X Purinoceptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.22 Functional ≤ 10μM
P2RX5-1-E P2X Purinoceptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.24 Functional ≤ 10μM
P2RX6-1-E P2X Purinoceptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.25 Functional ≤ 10μM
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.26 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 -290.48 1 15 -4 262 507.351 8 ↓
Hi High (pH 8-9.5) -4.31 -2.32 -388.42 0 15 -5 265 506.343 8 ↓
Mid Mid (pH 6-8) -4.31 -4.47 -174.22 2 15 -3 259 508.359 8 ↓

Analogs

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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 ↓

Analogs

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Popular Name: Pyridoxal phosphate Pyridoxal phosphate

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And 28 More

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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 3000 0.48 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) -0.76 0.89 -129.43 1 7 -2 123 245.127 4 ↓
Hi High (pH 8-9.5) -0.76 1.89 -195.99 0 7 -3 125 244.119 4 ↓
Mid Mid (pH 6-8) -0.76 -0.27 -42.2 2 7 -1 120 246.135 4 ↓

Parameters Provided:

annotation.name = P2RX1_RAT
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 'P2RX1\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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