UCSF

ZINC40917822

Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 25 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) 4.74 13.97 -15.31 1 5 0 55 325.375 2

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.96e-03 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q54A96-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 56 0.41 Binding ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 190 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q54A96_PLAFA Q54A96 Dihydroorotate Dehydrogenase, Plafa 56 0.41 Binding ≤ 1μM
Q54A96_PLAFA Q54A96 Dihydroorotate Dehydrogenase, Plafa 56 0.41 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 190 0.38 Functional ≤ 10μM

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