UCSF

ZINC27190241

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 14th, 2009 24 No

Popular Name: N-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-N-[(E)-4-hydroxy-1-methyl-2-propyldisulfanyl-but-1-enyl] N-[(4-amino-2-methyl-pyrimidin-5…

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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) 1.13 6.34 -10.54 3 6 0 92 370.544 9 ↓
Mid Mid (pH 6-8) 1.13 6.77 -39.85 4 6 1 94 371.552 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 11 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 10.5 0.47 Functional ≤ 10μM

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