UCSF

ZINC00597385

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 28 No

Popular Name: MINALRESTAT MINALRESTAT

Find On: PubMed — Wikipedia — Google

CAS Number: 129688-50-2

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) 1.08 -0.4 -10.22 1 6 0 83 449.207 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.20e-02 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 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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AK1A1_PIG P50578 Aldehyde Reductase, Pig 40 0.37 Binding ≤ 1μM
AK1A1_HUMAN P14550 Aldehyde Reductase, Human 6.7 0.41 Binding ≤ 1μM
AK1BA_HUMAN O60218 Aldo-keto Reductase Family 1 Member B10, Human 740 0.31 Binding ≤ 1μM
ALDR_BOVIN P16116 Aldose Reductase, Bovin 14 0.39 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 12.2 0.40 Binding ≤ 1μM
ALDR_RAT P07943 Aldose Reductase, Rat 26.9 0.38 Binding ≤ 1μM
PPBT_RAT P08289 Alkaline Phosphatase Tissue-nonspecific, Rat 26.9 0.38 Binding ≤ 1μM
AK1A1_HUMAN P14550 Aldehyde Reductase, Human 6.7 0.41 Binding ≤ 10μM
AK1A1_PIG P50578 Aldehyde Reductase, Pig 40 0.37 Binding ≤ 10μM
AK1BA_HUMAN O60218 Aldo-keto Reductase Family 1 Member B10, Human 740 0.31 Binding ≤ 10μM
ALDR_BOVIN P16116 Aldose Reductase, Bovin 14 0.39 Binding ≤ 10μM
ALDR_HUMAN P15121 Aldose Reductase, Human 12.2 0.40 Binding ≤ 10μM
ALDR_RAT P07943 Aldose Reductase, Rat 26.9 0.38 Binding ≤ 10μM
PPBT_RAT P08289 Alkaline Phosphatase Tissue-nonspecific, Rat 26.9 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis
Retinoid metabolism and transport

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