UCSF

ZINC02562608

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 14 No

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) 2.02 5.6 -8.3 0 5 0 75 187.158 1

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q962Y6-1-E Thioredoxin Glutathione Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.52 Binding ≤ 10μM
Z50587-8-O Homo Sapiens (cluster #8 Of 9), Other Other 4200 0.54 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 10 0.80 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q962Y6_SCHMA Q962Y6 Thioredoxin Glutathione Reductase, Schma 6300 0.52 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 199 0.67 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 2.3 0.86 Functional ≤ 10μM

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