UCSF

ZINC13677707

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 33 No

Popular Name: 9-[2-[[(4S)-7,9-ditert-butyl-4-oxo-3,5-dioxa-4$l^{5}-phosphabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl] 9-[2-[[(4S)-7,9-ditert-butyl-4-o…

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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) 4.37 11.68 -16.45 2 9 0 114 473.514 7 ↓
Lo Low (pH 4.5-6) 4.37 11.93 -40.32 3 9 1 116 474.522 7 ↓
Lo Low (pH 4.5-6) 4.37 7.52 -38.03 3 9 1 116 474.522 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 5500 0.22 Functional ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 5300 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 5500 0.22 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 5300 0.22 Functional ≤ 10μM

Rings

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

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