UCSF

ZINC03941836

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 21st, 2005 25 Yes

Popular Name: ethyl-(3-methoxyphenyl)-BLAHone ethyl-(3-methoxyphenyl)-BLAHone

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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) 4.60 10.15 -14.08 0 4 0 40 333.387 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 60 0.40 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 200 0.38 Functional ≤ 10μM
Z50737-1-O Human Immunodeficiency Virus 3 (cluster #1 Of 1), Other Other 7000 0.29 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 10 0.45 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 10 0.45 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 0.1 0.56 Functional ≤ 10μM
Z50737 Z50737 Human Immunodeficiency Virus 3 0.1 0.56 Functional ≤ 10μM

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