UCSF

ZINC36124623

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 34 Yes

Popular Name: 3-[(S)-cyclopropyl-(2-hydroxy-4-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]-N-phenyl-be 3-[(S)-cyclopropyl-(2-hydroxy-4-…

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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 11.08 -17.73 2 6 0 97 479.598 6 ↓
Hi High (pH 8-9.5) 5.70 11.71 -111.71 0 6 -2 102 477.582 6 ↓
Mid Mid (pH 6-8) 5.70 11.61 -47.31 1 6 -1 99 478.59 6 ↓

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 36 0.31 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 36 0.31 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 36 0.31 Binding ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.