UCSF

ZINC36140150

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Substance Information

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

Popular Name: N-[3-[(1S)-1-[(4aS,9aS)-2-hydroxy-4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-3-yl]propyl]ph N-[3-[(1S)-1-[(4aS,9aS)-2-hydrox…

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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) 5.29 11.25 -49.78 0 7 -1 115 479.578 6 ↓
Mid Mid (pH 6-8) 5.29 11.25 -13.11 1 7 0 113 480.586 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 0 0.00 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 0.19 0.40 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.19 0.40 Binding ≤ 10μM

Rings

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