UCSF

ZINC00596737

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: Zenarestat Zenarestat

Find On: PubMed — Wikipedia — Google

CAS Number: 112733-06-9

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) 3.16 0.92 -46.94 0 6 -1 84 440.632 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.01e-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 9900 0.27 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 12 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_PIG P80276 Aldose Reductase, Pig 12 0.43 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 42.4 0.40 Binding ≤ 1μM
ALDR_RAT P07943 Aldose Reductase, Rat 4.4 0.45 Binding ≤ 1μM
AK1A1_HUMAN P14550 Aldehyde Reductase, Human 9900 0.27 Binding ≤ 10μM
ALDR_HUMAN P15121 Aldose Reductase, Human 42.4 0.40 Binding ≤ 10μM
ALDR_RAT P07943 Aldose Reductase, Rat 4.4 0.45 Binding ≤ 10μM
ALDR_PIG P80276 Aldose Reductase, Pig 12 0.43 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis

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

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