UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E,5S,6S,8S,9R,10R,13S,14S,17S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,1 (3E,5S,6S,8S,9R,10R,13S,14S,17S)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AT1A1-2-E Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 10000 0.27 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 10000 0.27 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) 2.04 2.26 -43.42 5 5 1 90 365.538 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E,5S,6S,8S,9S,10R,13S,14S,17S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,1 (3E,5S,6S,8S,9S,10R,13S,14S,17S)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AT1A1-2-E Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 10000 0.27 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 10000 0.27 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) 2.04 2.17 -43.45 5 5 1 90 365.538 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E,5S,6S,8R,9R,10R,13S,14S,17S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,1 (3E,5S,6S,8R,9R,10R,13S,14S,17S)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AT1A1-2-E Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 10000 0.27 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 10000 0.27 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 10000 0.27 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) 2.04 2.34 -43.1 5 5 1 90 365.538 3 ↓

Analogs

12402552
12402552
12402553
12402553
12402554
12402554
12877346
12877346
13146629
13146629

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8R,9S,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydr (5S,8R,9S,10R,13R,14R,17S)-17-hy…

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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) 3.88 4.74 -6.24 2 3 0 53 305.462 0 ↓

Analogs

12402553
12402553
12402554
12402554
12877346
12877346
13146629
13146629
13146631
13146631

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydr (5S,8R,9S,10S,13R,14R,17S)-17-hy…

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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) 3.88 4.9 -5.3 2 3 0 53 305.462 0 ↓

Analogs

12402554
12402554
12877346
12877346
13146629
13146629
13146631
13146631
4082983
4082983

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,8R,9S,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydr (5R,8R,9S,10R,13R,14R,17S)-17-hy…

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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) 3.88 4.91 -6.27 2 3 0 53 305.462 0 ↓

Analogs

12877346
12877346
13146629
13146629
13146631
13146631
4082983
4082983
12402551
12402551

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydr (5R,8R,9S,10S,13R,14R,17S)-17-hy…

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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) 3.88 4.71 -5.25 2 3 0 53 305.462 0 ↓

Analogs

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Popular Name: methyl methyl

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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) 5.09 9.57 -10.31 3 6 0 94 445.648 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) 5.09 10.06 -10.71 3 6 0 94 445.648 6 ↓

Analogs

38802343
38802343

Draw Identity 99% 90% 80% 70%

Popular Name: ORF-9326 ORF-9326

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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) 6.84 16.06 -12.5 0 7 0 94 503.039 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(Z)-[(5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11 [(Z)-[(5S,8R,9S,10S,13R,14R,17R)…

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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) 2.63 8.57 -18.02 4 6 0 97 445.629 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(Z)-[(5R,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11 [(Z)-[(5R,8R,9S,10S,13R,14R,17R)…

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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) 2.63 8.35 -18.25 4 6 0 97 445.629 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(Z)-[(5S,8S,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11 [(Z)-[(5S,8S,9S,10S,13R,14R,17R)…

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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) 2.63 8.37 -17.92 4 6 0 97 445.629 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(Z)-[(5R,8S,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11 [(Z)-[(5R,8S,9S,10S,13R,14R,17R)…

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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) 2.63 8.17 -18.24 4 6 0 97 445.629 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5S,8S,9R,10S,13R,14S,17S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16, 1-[(5S,8S,9R,10S,13R,14S,17S)-17…

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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) 4.81 17.7 -27.28 0 1 1 3 440.78 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5S,8S,9R,10S,13R,14S,17S)-17-[(1S)-1,5-dimethylhexyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16, 1-[(5S,8S,9R,10S,13R,14S,17S)-17…

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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) 4.81 17.58 -27.73 0 1 1 3 440.78 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5S,8S,9R,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16, 1-[(5S,8S,9R,10S,13R,14S,17R)-17…

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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) 4.81 17.83 -26.69 0 1 1 3 440.78 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5S,8S,9R,10S,13R,14S,17R)-17-[(1S)-1,5-dimethylhexyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16, 1-[(5S,8S,9R,10S,13R,14S,17R)-17…

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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) 4.81 17.83 -26.86 0 1 1 3 440.78 5 ↓

Parameters Provided:

ring.id = 52169
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 52169 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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