UCSF

ZINC36124687

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 38 No

Popular Name: N-[3-[(1S)-1-[(2R)-6-hydroxy-4-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methyl-imidaz N-[3-[(1S)-1-[(2R)-6-hydroxy-4-o…

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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) 5.70 14.52 -53.05 1 8 0 111 537.682 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 0 0.00 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 580 0.23 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral Viruses 130 0.25 Functional ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral Viruses 500 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.1 0.37 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.1 0.37 Binding ≤ 10μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 130 0.25 Functional ≤ 10μM

Rings

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