UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[4-(2-chlorophenyl)thiazol-2-yl]guanidine 1-[4-(2-chlorophenyl)thiazol-2-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.44 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.44 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) 3.09 5.74 -11.54 4 4 0 77 252.73 2 ↓
Mid Mid (pH 6-8) 2.23 6.22 -37.51 5 4 1 77 253.738 3 ↓

Analogs

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Popular Name: 2-[4-(2-methyl-1H-indol-3-yl)thiazol-2-yl]guanidine 2-[4-(2-methyl-1H-indol-3-yl)thi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.37 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.37 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) 2.83 5.43 -11.88 5 5 0 93 271.349 2 ↓
Mid Mid (pH 6-8) 1.97 7.14 -37.1 6 5 1 92 272.357 3 ↓

Analogs

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Popular Name: 2-[4-(6-methyl-1H-indol-3-yl)thiazol-2-yl]guanidine 2-[4-(6-methyl-1H-indol-3-yl)thi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.43 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 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) 3.04 5.6 -14.97 5 5 0 93 271.349 2 ↓
Mid Mid (pH 6-8) 2.17 5.97 -38.66 6 5 1 92 272.357 3 ↓

Analogs

4676424
4676424

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Popular Name: Pantoprazole Pantoprazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.32 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.32 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) 1.95 2.48 -24.9 1 7 0 86 383.376 7 ↓
Ref Reference (pH 7) 1.95 2.49 -24.17 1 7 0 86 383.376 7 ↓
Hi High (pH 8-9.5) 1.95 2.02 -54.17 0 7 -1 85 382.368 7 ↓

Analogs

4099200
4099200

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Popular Name: Pantoprazole Pantoprazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.32 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.32 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) 1.95 2.48 -16.82 1 7 0 86 383.376 7 ↓
Hi High (pH 8-9.5) 1.95 2.01 -55.16 0 7 -1 85 382.368 7 ↓
Hi High (pH 8-9.5) 1.95 2.01 -55.75 0 7 -1 85 382.368 7 ↓

Analogs

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Popular Name: Omeprazole Omeprazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 501 0.37 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 501 0.37 Binding ≤ 10μM
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 370 0.38 Functional ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 370 0.38 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) 2.41 4.06 -43.78 2 6 1 78 346.432 5 ↓
Hi High (pH 8-9.5) 2.41 3.62 -13.05 1 6 0 77 345.424 5 ↓

Analogs

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Popular Name: Omeprazole Omeprazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 501 0.37 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 501 0.37 Binding ≤ 10μM
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 370 0.38 Functional ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 370 0.38 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) 2.41 3.99 -43.94 2 6 1 78 346.432 5 ↓
Hi High (pH 8-9.5) 2.41 3.56 -24.45 1 6 0 77 345.424 5 ↓

Analogs

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Popular Name: NC-1300 NC-1300

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.41 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.41 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) 2.40 5.51 -10.88 1 4 0 49 299.399 4 ↓

Analogs

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Popular Name: NC-1300 NC-1300

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.41 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.41 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) 2.40 5.72 -11.29 1 4 0 49 299.399 4 ↓

Analogs

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Popular Name: 2-Methyl-8-(phenylmethoxy)imidazo[1,2-a]pyridine-3-acetonitrile 2-Methyl-8-(phenylmethoxy)imidaz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.48 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.48 Binding ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.38 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 9000 0.34 ADME/T ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 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) 3.33 9.9 -17.91 0 4 0 50 277.327 4 ↓
Mid Mid (pH 6-8) 3.33 10.35 -35.25 1 4 1 52 278.335 4 ↓

Analogs

3830986
3830986

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Popular Name: Lansoprazole Lansoprazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 398 0.36 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 398 0.36 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 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) 2.88 5.41 -43.96 2 5 1 69 370.376 6 ↓

Analogs

599734
599734

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Popular Name: Lansoprazole Lansoprazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 398 0.36 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 398 0.36 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 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) 2.88 5.61 -62.66 2 5 1 69 370.376 6 ↓

Analogs

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Popular Name: Ranitidine Hydrochloride Ranitidine Hydrochloride

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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

Analogs

Draw Identity 99% 90% 80% 70%

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 ↓

Parameters Provided:

annotation.name = ATP4A_HUMAN
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 'ATP4A\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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