UCSF

ZINC19855813

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 11th, 2008 23 Yes

Popular Name: 4,6,8-trimethyl-N-(4,4,6-trimethyl-1H-pyrimidin-2-yl)quinazolin-2-amine 4,6,8-trimethyl-N-(4,4,6-trimeth…

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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) 4.32 12.63 -36.95 2 5 1 64 310.425 2 ↓
Hi High (pH 8-9.5) 1.22 12.49 -16.64 2 5 0 64 309.417 2 ↓
Mid Mid (pH 6-8) 1.41 12.63 -13.25 2 5 0 64 309.417 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 6000 0.32 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 5300 0.32 Functional ≤ 10μM
Z50725-7-O Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other Other 1000 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 1000 0.37 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 6000 0.32 Functional ≤ 10μM
Z50600 Z50600 Vaccinia Virus 5300 0.32 Functional ≤ 10μM

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

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