UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Cimetidine Cimetidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH2-2-E Histamine H2 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 501 0.52 Binding ≤ 10μM
ATP4A-2-E Potassium-transporting ATPase Alpha Chain 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 820 0.50 Functional ≤ 10μM
ATP4B-2-E Potassium-transporting ATPase Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 820 0.50 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) 0.14 8.62 -36.92 4 6 1 90 253.355 7 ↓
Ref Reference (pH 7) 0.14 7.63 -35.87 4 6 1 90 253.355 7 ↓
Ref Reference (pH 7) 0.14 7.9 -14.24 3 6 0 89 252.347 7 ↓

Analogs

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Popular Name: Ranitidine Hydrochloride Ranitidine Hydrochloride

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 650 0.41 Binding ≤ 10μM
HRH2-1-E Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 501 0.42 Binding ≤ 10μM
ATP4A-2-E Potassium-transporting ATPase Alpha Chain 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 40 0.49 Functional ≤ 10μM
ATP4B-2-E Potassium-transporting ATPase Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 40 0.49 Functional ≤ 10μM
HRH2-2-E Histamine H2 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3400 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

Parameters Provided:

target.name = ATP4A-2-E
target.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 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 'ATP4A-2-E' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=ATP4A-2-E&target.type=F10&filter.purchasability=purchasable

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