UCSF

ZINC29126206

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 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) 1.56 3 -124.08 6 4 2 57 386.384 3
Hi High (pH 8-9.5) 1.56 1.88 -46.93 5 4 1 53 385.376 3

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 6800 0.28 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 4800 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 4800 0.29 Functional ≤ 10μM
Z50418 Z50418 Trypanosoma Brucei 6800 0.28 Functional ≤ 10μM

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