UCSF

ZINC28262936

Substance Information

In ZINC since Heavy atoms Benign functionality
February 25th, 2009 34 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) -0.90 5.11 -141.99 4 12 -2 207 466.454 10
Hi High (pH 8-9.5) -0.44 4.01 -190.79 3 12 -3 210 465.446 10
Lo Low (pH 4.5-6) -0.90 3.98 -89.17 5 12 -1 204 467.462 10

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50266-1-O Enterococcus Faecium (cluster #1 Of 1), Other Other 250 0.27 Functional ≤ 10μM
Z50362-1-O Lactobacillus Casei (cluster #1 Of 1), Other Other 4000 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50266 Z50266 Enterococcus Faecium 250 0.27 Functional ≤ 10μM
Z50362 Z50362 Lactobacillus Casei 4000 0.22 Functional ≤ 10μM

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

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