UCSF

ZINC00538557

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 29 Yes

Popular Name: ZOPOLRESTAT ZOPOLRESTAT

Find On: PubMed — Wikipedia — Google

CAS Numbers: 110703-94-1 , [110703-94-1]

Download: MOL2 SDF SMILES Flexibase

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 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.17e-03 g/l DrugBank-experimental

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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AK1BA_HUMAN O60218 Aldo-keto Reductase Family 1 Member B10, Human 620 0.30 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 1.9 0.42 Binding ≤ 1μM
ALDR_RAT P07943 Aldose Reductase, Rat 10 0.39 Binding ≤ 1μM
AK1A1_HUMAN P14550 Aldehyde Reductase, Human 2700 0.27 Binding ≤ 10μM
AK1BA_HUMAN O60218 Aldo-keto Reductase Family 1 Member B10, Human 620 0.30 Binding ≤ 10μM
ALDR_HUMAN P15121 Aldose Reductase, Human 1.9 0.42 Binding ≤ 10μM
ALDR_RAT P07943 Aldose Reductase, Rat 10 0.39 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 350 0.31 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 220 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis
Retinoid metabolism and transport

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )