UCSF

ZINC43617229

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2010 28 No

Popular Name: (1S,2S,3R)-2-(hexylamino)-3-tetradecyl-cyclohexanol (1S,2S,3R)-2-(hexylamino)-3-tetr…

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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) 9.15 14.94 -34.22 3 2 1 37 396.724 19 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50457-3-O Leishmania Amazonensis (cluster #3 Of 3), Other Other 500 0.32 Functional ≤ 10μM
Z50458-3-O Leishmania Braziliensis (cluster #3 Of 4), Other Other 1500 0.29 Functional ≤ 10μM
Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 1500 0.29 Functional ≤ 10μM
Z50466-5-O Trypanosoma Cruzi (cluster #5 Of 8), Other Other 120 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50457 Z50457 Leishmania Amazonensis 500 0.32 Functional ≤ 10μM
Z50458 Z50458 Leishmania Braziliensis 1500 0.29 Functional ≤ 10μM
Z50459 Z50459 Leishmania Donovani 1500 0.29 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 120 0.35 Functional ≤ 10μM

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