UCSF

ZINC66157174

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 31 No

Popular Name: 4-[[3-amino-6-[4-[(1S)-1-hydroxy-2-nitro-ethyl]-2,6-dimethyl-phenoxy]-2-pyridyl]amino]benzonitrile 4-[[3-amino-6-[4-[(1S)-1-hydroxy…

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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) 4.04 7.51 -15.2 4 9 0 150 419.441 7 ↓

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 68 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 10.1 0.36 Functional ≤ 10μM

Rings

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

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