UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4051004
4051004

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Popular Name: 6-methoxy-1-(2-methoxyphenyl)-4-methyl-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline 6-methoxy-1-(2-methoxyphenyl)-4-…

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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 0.34 Binding ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 230 0.39 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) 4.40 8.96 -22.49 1 4 1 36 321.4 3 ↓

Analogs

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Popular Name: Omeprazole Omeprazole

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And 79 More

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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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And 87 More

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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

4051001
4051001
4050991
4050991

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Popular Name: 6-methoxy-4-methyl-1-phenyl-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline 6-methoxy-4-methyl-1-phenyl-2,3-…

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Vendors

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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 2400 0.36 Binding ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 84 0.45 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) 4.39 9.55 -22.04 1 3 1 27 291.374 2 ↓

Analogs

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Popular Name: N'-(o-tolyl)quinazoline-2,4-diamine N'-(o-tolyl)quinazoline-2,4-diamine

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Vendors

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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 1320 0.43 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1320 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) 3.86 9.04 -9.08 3 4 0 64 250.305 2 ↓

Analogs

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Popular Name: N-(o-tolyl)-N'-phenyl-quinazoline-2,4-diamine N-(o-tolyl)-N'-phenyl-quinazolin…

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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 940 0.34 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 940 0.34 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) 6.37 0.68 -9.93 2 4 0 49 326.403 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

4192432
4192432
4192441
4192441

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Popular Name: 4-anilino-8-methoxy-quinoline-3-carboxylic-acid-ethyl-ester 4-anilino-8-methoxy-quinoline-3-…

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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 3540 0.32 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 3540 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) 4.36 8.65 -9.96 1 5 0 60 322.364 6 ↓
Lo Low (pH 4.5-6) 4.36 9.14 -31.09 2 5 1 62 323.372 6 ↓

Analogs

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Popular Name: N-(o-tolyl)quinolin-4-amine N-(o-tolyl)quinolin-4-amine

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And 3 More

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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 1430 0.45 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1430 0.45 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) 4.57 8.01 -5.92 1 2 0 25 234.302 2 ↓

Analogs

6783937
6783937
40175694
40175694
40175698
40175698
40175699
40175699

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Popular Name: 4-(o-toluidino)quinoline-3-carboxylic-acid-ethyl-ester 4-(o-toluidino)quinoline-3-carbo…

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And 5 More

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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 600 0.38 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.38 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) 4.75 1.62 -7.54 1 4 0 51 306.365 5 ↓

Analogs

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Popular Name: N'-methyl-N'-phenyl-quinazoline-2,4-diamine N'-methyl-N'-phenyl-quinazoline-…

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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 3300 0.40 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 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) 3.26 8.6 -9.06 2 4 0 55 250.305 2 ↓

Analogs

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Popular Name: N,N'-bis(o-tolyl)quinazoline-2,4-diamine N,N'-bis(o-tolyl)quinazoline-2,4…

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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 600 0.34 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.34 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) 6.77 1.29 -9.81 2 4 0 49 340.43 4 ↓

Analogs

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Popular Name: N-ethyl-N'-(o-tolyl)quinazoline-2,4-diamine N-ethyl-N'-(o-tolyl)quinazoline-…

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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 1390 0.39 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1390 0.39 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) 5.03 11 -9.09 2 4 0 50 278.359 4 ↓

Parameters Provided:

annotation.name = ATP4A_PIG
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\\_PIG' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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