UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34361438
34361438
34361439
34361439
34616494
34616494
34616495
34616495

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Popular Name: Formamide, N-cyclopentyl-N-cyclopropyl- (9CI) Formamide, N-cyclopentyl-N-cyclo…

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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 880 0.77 Binding ≤ 10μM
ADH1G-2-E Alcohol Dehydrogenase Gamma Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 4600 0.68 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) 1.49 5.27 -5.8 0 2 0 20 153.225 2 ↓

Analogs

34596323
34596323

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Popular Name: N-Benzylformamide N-Benzylformamide

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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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Popular Name: N-cyclohexylformamide N-cyclohexylformamide

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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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Popular Name: N-[(1R)-1-methylheptyl]formamide N-[(1R)-1-methylheptyl]formamide

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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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Popular Name: N-1-Methylheptylformamide N-1-Methylheptylformamide

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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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Popular Name: N-(cyclohexylmethyl)formamide N-(cyclohexylmethyl)formamide

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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 ↓

Parameters Provided:

target.name = ADH1G-2-E
target.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 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 'ADH1G-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=ADH1G-2-E&target.type=B10&filter.purchasability=purchasable

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