UCSF

ZINC04623964

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 14th, 2005 38 No

Popular Name: N-[3-[1-(2,4-dioxo-6-phenethyl-6-propyl-tetrahydropyran-3-yl)propyl]phenyl]-1-methyl-imidazole-4-sul N-[3-[1-(2,4-dioxo-6-phenethyl-6…

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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 14.53 -54.21 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 1 0.33 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 500 0.23 Functional ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral Viruses 580 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 0.12 0.37 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.12 0.37 Binding ≤ 10μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 580 0.23 Functional ≤ 10μM

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