UCSF

ZINC40163549

Substance Information

In ZINC since Heavy atoms Benign functionality
March 31st, 2010 45 No

CAS Numbers: 436-77-1 , [436-77-1]

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) 6.27 9.97 -15.29 1 8 0 73 608.735 3
Lo Low (pH 4.5-6) 6.27 13.22 -54.24 2 8 1 74 609.743 3
Lo Low (pH 4.5-6) 6.27 12.88 -46.4 2 8 1 74 609.743 3

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 378 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 199 0.21 Functional ≤ 10μM

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