UCSF

ZINC03780343

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 24 No

Popular Name: Tolrestat Tolrestat

Find On: PubMed — Wikipedia — Google

CAS Number: 82964-04-3

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) 2.71 10.02 -52.28 0 4 -1 53 356.345 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.60e-03 g/l DrugBank-withdrawn
UniProt Database Links AK1BA_HUMAN; ALD1_RAT ChEBI
Patent Database Links EP1136071; US2005014810; US2005124656; US2005261242; US2006030605; US2007185104; US2007203134; US2007207949; US2007232527; WO2005026155; WO2005026159; WO2005097773 ChEBI

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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AK1A1_PIG P50578 Aldehyde Reductase, Pig 540 0.37 Binding ≤ 1μM
AK1A1_HUMAN P14550 Aldehyde Reductase, Human 720 0.36 Binding ≤ 1μM
AK1BA_HUMAN O60218 Aldo-keto Reductase Family 1 Member B10, Human 11.6 0.46 Binding ≤ 1μM
ALDR_PIG P80276 Aldose Reductase, Pig 15 0.46 Binding ≤ 1μM
ALDR_BOVIN P16116 Aldose Reductase, Bovin 33 0.44 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 10 0.47 Binding ≤ 1μM
ALDR_RAT P07943 Aldose Reductase, Rat 1000 0.35 Binding ≤ 1μM
PPBT_RAT P08289 Alkaline Phosphatase Tissue-nonspecific, Rat 27.2 0.44 Binding ≤ 1μM
AK1A1_PIG P50578 Aldehyde Reductase, Pig 2190 0.33 Binding ≤ 10μM
AK1A1_HUMAN P14550 Aldehyde Reductase, Human 1940 0.33 Binding ≤ 10μM
AK1A1_RAT P51635 Aldehyde Reductase, Rat 1210 0.35 Binding ≤ 10μM
AK1BA_HUMAN O60218 Aldo-keto Reductase Family 1 Member B10, Human 11.6 0.46 Binding ≤ 10μM
ALDR_BOVIN P16116 Aldose Reductase, Bovin 33 0.44 Binding ≤ 10μM
ALDR_HUMAN P15121 Aldose Reductase, Human 10 0.47 Binding ≤ 10μM
ALDR_RAT P07943 Aldose Reductase, Rat 1000 0.35 Binding ≤ 10μM
ALDR_PIG P80276 Aldose Reductase, Pig 15 0.46 Binding ≤ 10μM
PPBT_RAT P08289 Alkaline Phosphatase Tissue-nonspecific, Rat 27.2 0.44 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 15 0.46 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1000 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis
Retinoid metabolism and transport

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

No pre-computed analogs available. Try a structural similarity search.