UCSF

ZINC13673317

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 12 No

Popular Name: (5S)-4-methoxy-5-methyl-3-propyl-5H-thiophen-2-one (5S)-4-methoxy-5-methyl-3-propyl…

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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) 1.83 5.26 -7.07 0 2 0 26 186.276 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50725-3-O Trypanosoma Brucei Rhodesiense (cluster #3 Of 7), Other Other 9000 0.59 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 9000 0.59 Functional ≤ 10μM

Rings

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

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