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

Draw Identity 99% 90% 80% 70%

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

3995746
3995746

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Popular Name: CNc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O CNc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR17-1-E Uracil Nucleotide/cysteinyl Leukotriene Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 508 0.33 Binding ≤ 10μM
P2RX1-1-E P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1150 0.31 Binding ≤ 10μM
P2RY1-1-E Purinergic Receptor P2Y1 (cluster #1 Of 2), Eukaryotic Eukaryotes 980 0.31 Binding ≤ 10μM
P2RX1-1-E P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1150 0.31 Functional ≤ 10μM
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 331 0.34 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) -1.85 2.8 -341.79 1 14 -4 210 421.199 7 ↓
Mid Mid (pH 6-8) -1.85 1.64 -214.99 2 14 -3 207 422.207 7 ↓
Mid Mid (pH 6-8) -1.85 1.65 -216.4 2 14 -3 207 422.207 7 ↓

Parameters Provided:

target.name = P2RX1-1-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 'P2RX1-1-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=P2RX1-1-E&target.type=B10&filter.purchasability=purchasable

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