UCSF

ZINC40980194

Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 14 Yes

Other Names:

MFCD17277764

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) 2.15 6.07 -6.35 0 3 0 35 208.648 1

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
MP 96 - 98 Enamine Building Blocks
MP 96...98 Enamine Building Blocks

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 132 0.69 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 50 0.73 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50468 Z50468 Giardia Intestinalis 50.3 0.73 Functional ≤ 10μM
Z50467 Z50467 Trichomonas Vaginalis 131.8 0.69 Functional ≤ 10μM

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

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