UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADH1A-3-E Alcohol Dehydrogenase Alpha Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 3600 0.76 Binding ≤ 10μM
ADH1B-2-E Alcohol Dehydrogenase Beta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.84 Binding ≤ 10μM
ADH1G-2-E Alcohol Dehydrogenase Gamma Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 5800 0.73 Binding ≤ 10μM
ADH4-1-E Alcohol Dehydrogenase Class II (cluster #1 Of 2), Eukaryotic Eukaryotes 7100 0.72 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) 1.77 3.15 -8.82 1 2 0 29 141.214 2

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADH1A-3-E Alcohol Dehydrogenase Alpha Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 3900 0.95 Binding ≤ 10μM
ADH1B-2-E Alcohol Dehydrogenase Beta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 7300 0.90 Binding ≤ 10μM
ADH1E-1-E Alcohol Dehydrogenase E Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 7600 0.90 Binding ≤ 10μM
ADH1S-1-E Alcohol Dehydrogenase S Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 7600 0.90 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) 0.88 1.87 -7.58 1 2 0 29 113.16 1

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADH1A-3-E Alcohol Dehydrogenase Alpha Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 5600 1.23 Binding ≤ 10μM
ADH1B-2-E Alcohol Dehydrogenase Beta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 5500 1.23 Binding ≤ 10μM
ADH1E-1-E Alcohol Dehydrogenase E Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 1.17 Binding ≤ 10μM
ADH1S-1-E Alcohol Dehydrogenase S Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 1.17 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) 0.36 0.53 -7.63 1 2 0 29 87.122 2

Analogs

34596323
34596323

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And 9 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADH1B-2-E Alcohol Dehydrogenase Beta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 330 0.91 Binding ≤ 10μM
ADH1E-1-E Alcohol Dehydrogenase E Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.86 Binding ≤ 10μM
ADH1G-2-E Alcohol Dehydrogenase Gamma Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 4900 0.74 Binding ≤ 10μM
ADH1S-1-E Alcohol Dehydrogenase S Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.86 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) 0.93 1.12 -41.03 2 2 1 34 136.174 2
Mid Mid (pH 6-8) 0.93 -0.6 -8.69 1 2 0 33 135.166 2
Mid Mid (pH 6-8) 0.93 -0.46 -7.88 1 2 0 33 135.166 2

Analogs

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And 12 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADH1A-3-E Alcohol Dehydrogenase Alpha Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 2300 0.88 Binding ≤ 10μM
ADH1B-2-E Alcohol Dehydrogenase Beta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 3400 0.85 Binding ≤ 10μM
ADH1E-1-E Alcohol Dehydrogenase E Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 8700 0.79 Binding ≤ 10μM
ADH1G-2-E Alcohol Dehydrogenase Gamma Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 5200 0.82 Binding ≤ 10μM
ADH1S-1-E Alcohol Dehydrogenase S Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 8700 0.79 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) 1.39 2.47 -7.58 1 2 0 29 127.187 1

Analogs

12501629
12501629
39334917
39334917
5978207
5978207
5978228
5978228

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADH1A-3-E Alcohol Dehydrogenase Alpha Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 7000 0.66 Binding ≤ 10μM
ADH1B-2-E Alcohol Dehydrogenase Beta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 1700 0.73 Binding ≤ 10μM
ADH1E-1-E Alcohol Dehydrogenase E Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 5400 0.67 Binding ≤ 10μM
ADH1G-2-E Alcohol Dehydrogenase Gamma Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 410 0.81 Binding ≤ 10μM
ADH1S-1-E Alcohol Dehydrogenase S Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 5400 0.67 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) 2.77 4.67 -7.25 1 2 0 29 157.257 6
Ref Reference (pH 7) 2.82 2.97 -36.63 2 2 1 34 158.265 6
Hi High (pH 8-9.5) 2.82 1.33 -6.49 1 2 0 33 157.257 6

Analogs

39334917
39334917
12501627
12501627
5978207
5978207
5978228
5978228

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADH1A-3-E Alcohol Dehydrogenase Alpha Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 7000 0.66 Binding ≤ 10μM
ADH1B-2-E Alcohol Dehydrogenase Beta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 1700 0.73 Binding ≤ 10μM
ADH1E-1-E Alcohol Dehydrogenase E Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 5400 0.67 Binding ≤ 10μM
ADH1G-2-E Alcohol Dehydrogenase Gamma Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 410 0.81 Binding ≤ 10μM
ADH1S-1-E Alcohol Dehydrogenase S Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 5400 0.67 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) 2.77 4.67 -7.25 1 2 0 29 157.257 6

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADH1A-3-E Alcohol Dehydrogenase Alpha Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 3800 1.08 Binding ≤ 10μM
ADH1B-2-E Alcohol Dehydrogenase Beta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 2900 1.11 Binding ≤ 10μM
ADH1E-1-E Alcohol Dehydrogenase E Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 1.15 Binding ≤ 10μM
ADH1S-1-E Alcohol Dehydrogenase S Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 1.15 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) 0.14 1.2 -7.59 1 2 0 29 99.133 1

Analogs

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And 11 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADH1B-2-E Alcohol Dehydrogenase Beta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 6400 1.21 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) -0.15 0.64 -7.62 1 2 0 29 85.106 1

Parameters Provided:

annotation.name = ADH1B_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 'ADH1B\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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