UCSF

ZINC28712667

Substance Information

In ZINC since Heavy atoms Benign functionality
March 6th, 2009 36 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) 5.01 9.76 -21.63 2 7 0 90 477.52 6
Mid Mid (pH 6-8) 5.01 10.12 -47.35 3 7 1 91 478.528 6

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 4800 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50417 Z50417 Leishmania Infantum 1100 0.23 Functional ≤ 10μM

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