UCSF

ZINC36139683

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 43 No

Popular Name: (2S)-2-[[(1R)-1-[(6S)-6-benzyl-1-[(1S)-2-[[(1S)-1-[[(1R)-1-methoxycarbonyl-2-methyl-propyl]carbamoyl (2S)-2-[[(1R)-1-[(6S)-6-benzyl-1…

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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) 2.21 15.34 -80.13 4 10 1 134 601.809 15 ↓
Hi High (pH 8-9.5) 2.21 14.78 -33.81 3 10 0 132 600.801 15 ↓

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 430 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 430 0.21 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 430 0.21 Binding ≤ 10μM

Rings

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