UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44126678
44126678

Draw Identity 99% 90% 80% 70%

Popular Name: ZOPOLRESTAT ZOPOLRESTAT

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1A1-1-E Aldehyde Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 2700 0.27 Binding ≤ 10μM
AK1BA-1-E Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic Eukaryotes 620 0.30 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 9 0.39 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 350 0.31 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 220 0.32 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) 3.54 0.96 -59.14 0 6 -1 87 418.376 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(2,5-dimethoxyphenyl)imino]-7-hydroxy-N-pyridin-2-yl-2H-chromene-3-carboxamide (2Z)-2-[(2,5-dimethoxyphenyl)imi…

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1BA-1-E Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.35 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 36 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) 3.88 5.35 -28.08 3 8 1 108 418.429 5 ↓
Lo Low (pH 4.5-6) 3.88 -3.15 -47.34 3 8 1 107 418.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(3,4-dimethoxyphenyl)imino]-7-hydroxy-N-(6-methylpyridin-2-yl)-2H-chromene-3-carboxamide (2Z)-2-[(3,4-dimethoxyphenyl)imi…

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1BA-1-E Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic Eukaryotes 36 0.33 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 34 0.33 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) 3.54 6.43 -33.11 3 8 1 108 432.456 5 ↓
Lo Low (pH 4.5-6) 3.54 -2.76 -46.75 3 8 1 107 432.456 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(2,4-dimethoxyphenyl)imino]-7-hydroxy-N-pyridin-2-yl-2H-chromene-3-carboxamide (2Z)-2-[(2,4-dimethoxyphenyl)imi…

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1BA-1-E Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.35 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 21 0.35 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) 3.88 -2.8 -30.78 2 8 0 106 417.421 5 ↓
Lo Low (pH 4.5-6) 3.88 -3.12 -46.15 3 8 1 107 418.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-7-hydroxy-2-[(4-methoxyphenyl)imino]-N-pyridin-2-yl-2H-chromene-3-carboxamide (2Z)-7-hydroxy-2-[(4-methoxyphen…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1BA-1-E Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.40 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 11 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) 3.90 5.93 -30.4 3 7 1 99 388.403 4 ↓
Lo Low (pH 4.5-6) 3.90 -3.24 -44.77 3 7 1 98 388.403 4 ↓

Analogs

2574862
2574862

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Fluoro-4-chromanone hydantoin 6-Fluoro-4-chromanone hydantoin

Find On: PubMed — Wikipedia — Google

Vendors

And 14 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1A1-1-E Aldehyde Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 29 0.62 Binding ≤ 10μM
AK1BA-1-E Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic Eukaryotes 9600 0.41 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 1100 0.49 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.56 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2200 0.47 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) 0.86 0.48 -8.57 2 5 0 67 236.202 0 ↓
Hi High (pH 8-9.5) 1.05 -2.11 -43.04 1 5 -1 74 235.194 0 ↓

Analogs

1492564
1492564

Draw Identity 99% 90% 80% 70%

Popular Name: MINALRESTAT MINALRESTAT

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1A1-1-E Aldehyde Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.37 Binding ≤ 10μM
AK1BA-1-E Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.31 Binding ≤ 10μM
ALDR-2-E Aldose Reductase (cluster #2 Of 5), Eukaryotic Eukaryotes 14 0.39 Binding ≤ 10μM
PPBT-1-E Alkaline Phosphatase Tissue-nonspecific (cluster #1 Of 1), Eukaryotic Eukaryotes 27 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) 1.08 -0.4 -10.22 1 6 0 83 449.207 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Tolrestat Tolrestat

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1A1-1-E Aldehyde Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 1210 0.35 Binding ≤ 10μM
AK1BA-1-E Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic Eukaryotes 54 0.42 Binding ≤ 10μM
ALDR-2-E Aldose Reductase (cluster #2 Of 5), Eukaryotic Eukaryotes 30 0.44 Binding ≤ 10μM
PPBT-1-E Alkaline Phosphatase Tissue-nonspecific (cluster #1 Of 1), Eukaryotic Eukaryotes 27 0.44 Binding ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 15 0.46 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 540 0.37 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) 2.71 10.02 -52.28 0 4 -1 53 356.345 6 ↓

Analogs

5371008
5371008
5371009
5371009
5371011
5371011
5376115
5376115
13507152
13507152

Draw Identity 99% 90% 80% 70%

Popular Name: Epalrestat Epalrestat

Find On: PubMed — Wikipedia — Google

Vendors

And 27 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1A1-1-E Aldehyde Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.39 Binding ≤ 10μM
AK1BA-1-E Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.43 Binding ≤ 10μM
ALDR-2-E Aldose Reductase (cluster #2 Of 5), Eukaryotic Eukaryotes 170 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) 2.44 9.92 -56.16 0 4 -1 62 318.399 4 ↓

Parameters Provided:

annotation.name = AK1BA_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 'AK1BA\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=AK1BA_HUMAN&filter.purchasability=purchasable

Embed Link to Results