UCSF

ZINC01535009

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 25 Yes

Popular Name: Sitamaquine tosylate Sitamaquine tosylate

Find On: PubMed — Wikipedia — Google

CAS Number: 1019640-33-5

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) 4.77 0.65 -37.65 2 4 1 38 344.523 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 7800 0.29 Functional ≤ 10μM
Z50458-4-O Leishmania Braziliensis (cluster #4 Of 4), Other Other 9500 0.28 Functional ≤ 10μM
Z50459-8-O Leishmania Donovani (cluster #8 Of 8), Other Other 9500 0.28 Functional ≤ 10μM
Z50460-4-O Leishmania Major (cluster #4 Of 4), Other Other 4300 0.30 Functional ≤ 10μM
Z50461-2-O Leishmania Mexicana (cluster #2 Of 3), Other Other 9500 0.28 Functional ≤ 10μM
Z50462-1-O Leishmania Tropica (cluster #1 Of 1), Other Other 9500 0.28 Functional ≤ 10μM
Z50717-1-O Leishmania Sp. (cluster #1 Of 1), Other Other 5700 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50458 Z50458 Leishmania Braziliensis 9500 0.28 Functional ≤ 10μM
Z50459 Z50459 Leishmania Donovani 9500 0.28 Functional ≤ 10μM
Z50417 Z50417 Leishmania Infantum 9500 0.28 Functional ≤ 10μM
Z50460 Z50460 Leishmania Major 3900 0.30 Functional ≤ 10μM
Z50461 Z50461 Leishmania Mexicana 9500 0.28 Functional ≤ 10μM
Z50717 Z50717 Leishmania Sp. 5700 0.29 Functional ≤ 10μM
Z50462 Z50462 Leishmania Tropica 9500 0.28 Functional ≤ 10μM

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