UCSF

ZINC01495983

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2005 20 Yes

Popular Name: 4'-Methylsulfonyl-3-(1-piperidyl)propiophenone hydrochloride; 4'-Methylsulfonyl-3-piperidinopropiophenone hydrochloride; LS-125443; Propiophenone, 4'-methylsulfonyl-3-piperidino-, hydrochloride 4'-Methylsulfonyl-3-(1-piperidyl…

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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) 1.54 -2.04 -50.03 1 4 1 55 296.412 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 7800 0.36 Binding ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 950 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYTR_TRYBB P39051 Trypanothione Reductase, Trybb 7800 0.36 Binding ≤ 10μM
Z50418 Z50418 Trypanosoma Brucei 950 0.42 Functional ≤ 10μM

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

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