UCSF

ZINC00171743

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 2nd, 2005 20 Yes

Popular Name: 2-[2-ethyl-4-(4-methoxyphenyl)-2-methyl-tetrahydropyran-4-yl]ethanamine 2-[2-ethyl-4-(4-methoxyphenyl)-2…

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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) 2.81 -1.62 -50.92 3 3 1 46 278.416 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 5000 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP51_MYCTU P0A512 Lanosterol 14-alpha Demethylase, Myctu 5000 0.37 Binding ≤ 10μM

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

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