UCSF

ZINC03118291

Substance Information

In ZINC since Heavy atoms Benign functionality
November 6th, 2004 26 No

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) 6.23 4.56 -6.62 0 6 0 91 427.187 5

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 3400 0.29 Functional ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 560 0.34 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 5300 0.28 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 9700 0.27 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50457 Z50457 Leishmania Amazonensis 3400 0.29 Functional ≤ 10μM
Z50459 Z50459 Leishmania Donovani 500 0.34 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 5300 0.28 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 9700 0.27 ADME/T ≤ 10μM

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

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