UCSF

ZINC64311461

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 17th, 2011 30 Yes

Popular Name: 4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]-N-[(1R)-3-hydroxy-1-(hydroxymethyl)propyl]benzamid 4-[(2,4-diaminopteridin-6-yl)met…

Find On: PubMed — Wikipedia — Google

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) -0.54 -1.35 -19.71 7 11 0 176 412.454 8 ↓
Lo Low (pH 4.5-6) -0.54 -0.85 -36.9 8 11 1 178 413.462 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50424-1-O Cryptosporidium Parvum (cluster #1 Of 2), Other Other 2000 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50424 Z50424 Cryptosporidium Parvum 2000 0.27 Functional ≤ 10μM

Rings

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

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