UCSF

ZINC00538211

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 24 Yes

Popular Name: Statil Statil

Find On: PubMed — Wikipedia — Google

CAS Number: 72702-95-5

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) 3.41 9.91 -51.78 0 5 -1 75 390.188 4 ↓

Vendor Notes

Note Type Comments Provided By
Therapy aldose reductase inhibitor SMDC MicroSource

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 2000 0.33 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 21 0.45 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.48 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 37 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_PIG P80276 Aldose Reductase, Pig 21 0.45 Binding ≤ 1μM
ALDR_BOVIN P16116 Aldose Reductase, Bovin 37 0.43 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 21 0.45 Binding ≤ 1μM
ALDR_RAT P07943 Aldose Reductase, Rat 16 0.45 Binding ≤ 1μM
AK1A1_PIG P50578 Aldehyde Reductase, Pig 2000 0.33 Binding ≤ 10μM
ALDR_BOVIN P16116 Aldose Reductase, Bovin 37 0.43 Binding ≤ 10μM
ALDR_HUMAN P15121 Aldose Reductase, Human 21 0.45 Binding ≤ 10μM
ALDR_RAT P07943 Aldose Reductase, Rat 16 0.45 Binding ≤ 10μM
ALDR_PIG P80276 Aldose Reductase, Pig 21 0.45 Binding ≤ 10μM
ALDR_BOVIN P16116 Aldose Reductase, Bovin 7 0.48 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1400 0.34 Functional ≤ 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.