UCSF

ZINC12368669

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2008 16 No

Popular Name: 5-[(4-methoxyphenyl)methylene]-2-thioxo-1,3-thiazolan-4-one 5-[(4-methoxyphenyl)methylene]-2…

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CAS Number: 5462-97-5

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) 1.88 -2.33 -9.6 1 3 0 42 251.332 2 ↓

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 5230 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_BOVIN P16116 Aldose Reductase, Bovin 5230 0.46 Binding ≤ 10μM

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

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