UCSF

ZINC03941127

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 21st, 2005 42 No

Popular Name: 3-[3-(2-ethyl-3-hydroxy-benzoyl)amino-2-hydroxy-4-phenyl-butanoyl]-5,5-dimethyl-N-(o-tolylmethyl)thi 3-[3-(2-ethyl-3-hydroxy-benzoyl)…

Find On: PubMed — Wikipedia — Google

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) 4.51 9.83 -16.81 4 8 0 119 589.758 10 ↓

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
Z80076-3-O CEM-SS (T-cell Leukemia) (cluster #3 Of 5), Other Other 11 0.27 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 0.19 0.32 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.19 0.32 Binding ≤ 10μM
Z80076 Z80076 CEM-SS (T-cell Leukemia) 11 0.27 Functional ≤ 10μM

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