UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-chloro-1-(2,6-dichlorobenzyl)-N-methyl-6-oxo-N-phenyl-1,6-dihydro-3-pyridinecarboxamide 5-chloro-1-(2,6-dichlorobenzyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 126 0.36 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) 5.20 1.36 -10.41 0 4 0 42 421.711 4 ↓

Analogs

6941598
6941598

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Popular Name: N-[(2-chloro-4-fluoro-phenyl)methyl]-1-isopropyl-5-oxo-pyrrolidine-2-carboxamide N-[(2-chloro-4-fluoro-phenyl)met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.47 Binding ≤ 10μM
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 316 0.43 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) 2.00 6.77 -14.47 1 4 0 49 312.772 4 ↓

Analogs

6941592
6941592

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Popular Name: N-[(2-chloro-4-fluoro-phenyl)methyl]-1-isopropyl-5-oxo-pyrrolidine-2-carboxamide N-[(2-chloro-4-fluoro-phenyl)met…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 316 0.43 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) 2.00 6.26 -13.33 1 4 0 49 312.772 4 ↓

Analogs

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Popular Name: A-740003 A-740003

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.31 Binding ≤ 10μM
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 92 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) 3.93 12.83 -42.14 2 9 -1 122 473.557 9 ↓
Ref Reference (pH 7) 3.76 13.91 -14.98 3 9 0 121 474.565 10 ↓
Ref Reference (pH 7) 3.76 12.03 -17.11 3 9 0 121 474.565 10 ↓

Analogs

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Popular Name: A-740003 A-740003

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.31 Binding ≤ 10μM
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 92 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) 3.93 12.82 -44 2 9 -1 122 473.557 9 ↓
Ref Reference (pH 7) 3.76 14.27 -16.14 3 9 0 121 474.565 10 ↓
Ref Reference (pH 7) 3.76 12.04 -18.02 3 9 0 121 474.565 10 ↓

Analogs

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Popular Name: 3-[[5-(2,3-dichlorophenyl)-1h-tetrazol-1-yl]methyl]pyridine hydrochloride 3-[[5-(2,3-dichlorophenyl)-1h-te…

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And 2 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 316 0.46 Binding ≤ 10μM
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 126 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) 3.05 6.91 -15.08 0 5 0 57 306.156 3 ↓

Analogs

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Popular Name: A 804598 A 804598

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.47 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) 3.66 11.77 -35.76 1 5 -1 75 314.372 4 ↓
Ref Reference (pH 7) 3.48 13.82 -12.17 2 5 0 73 315.38 5 ↓
Hi High (pH 8-9.5) 3.66 13.67 -31.74 1 5 -1 78 314.372 4 ↓

Analogs

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Popular Name: 1H-Pyrazole-4-acetamide, 3,5-dimethyl-1-phenyl-N-(phenylmethyl)-; 3,5-Dimethyl-1-phenyl-N-(phenylmethyl)-1H-pyrazole-4-acetamide; BRN 4201049; LS-127925 1H-Pyrazole-4-acetamide, 3,5-dim…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.35 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) 2.72 0.39 -15.28 1 4 0 46 319.408 5 ↓

Analogs

20887150
20887150

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Popular Name: N-cycloheptyl-2-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-acetamide N-cycloheptyl-2-(3,5-dimethyl-1-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 158 0.40 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) 3.73 0.15 -15.51 1 4 0 46 325.456 4 ↓

Analogs

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Popular Name: KN-62 KN-62

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.22 Binding ≤ 10μM
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 51 0.20 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 20 0.21 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 81 0.19 Functional ≤ 10μM
Z81011-1-O Human Cell Lines (cluster #1 Of 3), Other Other 51 0.20 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) 5.08 -9.06 -32.14 0 11 0 130 721.861 10 ↓

Parameters Provided:

target.name = P2RX7-1-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 'P2RX7-1-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=P2RX7-1-E&target.type=B10&filter.purchasability=purchasable

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