UCSF

ZINC00002094

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 21 Yes

Popular Name: Sulfadoxine Sulfadoxine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 2447-57-6 , 37338-39-9 , [2447-57-6]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 0.36 -0.16 -49.37 2 8 -1 119 309.327 5 ↓
Mid Mid (pH 6-8) 0.36 0.34 -12.2 3 8 0 116 310.335 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.96e-01 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Therapy antibacterial SMDC Iconix
Target Antifection Selleck Chemicals
Indications antimalarial KeyOrganics Bioactives
Target Others Selleck Chemicals
Patent Database Links US2002107266; US2003105066; US2005038024; US2006160827; US2007207222; US2007244259; US2008188462; US2008287433; WO2006088541; WO2006097472; WO2007103687 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-2-O Plasmodium Falciparum (cluster #2 Of 22), Other Other 6100 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 30 0.50 Functional ≤ 10μM

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

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