UCSF

ZINC00021675

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 20 Yes

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) 3.76 -2.21 -9.21 2 5 0 77 306.778 3
Lo Low (pH 4.5-6) 3.76 -2.08 -33.39 3 5 1 79 307.786 3

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 8.89e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-2-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #2 Of 6), Viral Viruses 55 0.51 Binding ≤ 10μM
Q72547-2-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #2 Of 6), Viral Viruses 77 0.50 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 8 0.57 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 60 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 17 0.54 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 17 0.54 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 1 0.63 Functional ≤ 10μM

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