UCSF

ZINC03871501

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 19 No

Popular Name: Alrestatin Alrestatin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 51411-04-2 , 51411-04-2, 51876-97-2 [a , 51411-04-2, 51876-97-2 [alrestatin sodium] , 51876-97-2

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 1.30 7.14 -66.25 0 5 -1 79 254.221 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.14e-02 g/l DrugBank-experimental
mechanism Aldose reductase inhibitor IBScreen Bioactives
biological_use Aldose reductase inhibitor investigated for treatment of diabetic polyneuropathy IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDR-2-E Aldose Reductase (cluster #2 Of 5), Eukaryotic Eukaryotes 6500 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_HUMAN P15121 Aldose Reductase, Human 10000 0.37 Binding ≤ 10μM
ALDR_RAT P07943 Aldose Reductase, Rat 1500 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.