UCSF

ZINC40863353

Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 16 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) 2.46 6.96 -6.3 0 4 0 44 238.674 3

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 19 0.68 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 48 0.64 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50468 Z50468 Giardia Intestinalis 48.2 0.64 Functional ≤ 10μM
Z50467 Z50467 Trichomonas Vaginalis 18.9 0.68 Functional ≤ 10μM

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

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