UCSF

ZINC36140193

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 32 Yes

Popular Name: (8S)-12-[(R)-cyclopropyl(phenyl)methyl]-11-hydroxy-8-[[(2S)-tetrahydropyran-2-yl]methyl]-10-oxabicyc (8S)-12-[(R)-cyclopropyl(phenyl)…

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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) 6.41 13.67 -12.16 1 4 0 60 436.592 5 ↓
Mid Mid (pH 6-8) 6.41 14.65 -45.43 0 4 -1 63 435.584 5 ↓

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 120 0.30 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 120 0.30 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 120 0.30 Binding ≤ 10μM

Rings

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