UCSF

ZINC58540874

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 25 Yes

Popular Name: 5-[(2-bromo-3,4,5-trimethoxy-phenyl)methyl]thieno[2,3-d]pyrimidine-2,4-diamine 5-[(2-bromo-3,4,5-trimethoxy-phe…

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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) 3.16 6.28 -11.49 4 7 0 106 425.308 5 ↓
Lo Low (pH 4.5-6) 3.16 6.76 -32.35 5 7 1 107 426.316 5 ↓

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 3000 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50424 Z50424 Cryptosporidium Parvum 3000 0.31 Functional ≤ 10μM

Rings

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

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