UCSF

ZINC40576264

Substance Information

In ZINC since Heavy atoms Benign functionality
April 9th, 2010 24 Yes

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) 4.84 10.84 -107.68 3 2 2 21 322.496 3
Mid Mid (pH 6-8) 4.84 9.79 -40.42 2 2 1 16 321.488 3
Mid Mid (pH 6-8) 4.84 8.57 -40.25 2 2 1 20 321.488 3

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 280 0.38 Functional ≤ 10μM
Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 280 0.38 Functional ≤ 10μM
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 600 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 280 0.38 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 280 0.38 Functional ≤ 10μM
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 600 0.36 Functional ≤ 10μM

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