UCSF

ZINC05853925

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 17th, 2006 19 Yes

Popular Name: Ebpc Ebpc

Find On: PubMed — Wikipedia — Google

CAS Numbers: 4450-98-0 , 5336-50-5 , 57056-57-2 , [4450-98-0]

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) 1.29 6.34 -53.78 0 5 -1 70 260.269 5 ↓
Lo Low (pH 4.5-6) 1.29 5.44 -12.07 1 5 0 67 261.277 5 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Therapy aldose reductase inhibitor SMDC MicroSource
Warnings IRRITANT Matrix Scientific

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 28 0.56 Binding ≤ 10μM
ALDR-2-E Aldose Reductase (cluster #2 Of 5), Eukaryotic Eukaryotes 260 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AK1A1_RAT P51635 Aldehyde Reductase, Rat 28 0.56 Binding ≤ 1μM
AK1A1_PIG P50578 Aldehyde Reductase, Pig 0.48 0.69 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 260 0.49 Binding ≤ 1μM
ALDR_RAT P07943 Aldose Reductase, Rat 0.42 0.69 Binding ≤ 1μM
AK1A1_RAT P51635 Aldehyde Reductase, Rat 28 0.56 Binding ≤ 10μM
AK1A1_PIG P50578 Aldehyde Reductase, Pig 0.48 0.69 Binding ≤ 10μM
ALDR_HUMAN P15121 Aldose Reductase, Human 260 0.49 Binding ≤ 10μM
ALDR_RAT P07943 Aldose Reductase, Rat 0.42 0.69 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis

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