UCSF

ZINC13677705

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 29 No

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

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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) 2.71 9.33 -16.89 2 9 0 114 417.406 6 ↓
Lo Low (pH 4.5-6) 2.71 9.58 -36.99 3 9 1 116 418.414 6 ↓
Lo Low (pH 4.5-6) 2.71 5.17 -34.2 3 9 1 116 418.414 6 ↓

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 3000 0.27 Functional ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 4500 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 3000 0.27 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 4500 0.26 Functional ≤ 10μM

Rings

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

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