UCSF

ZINC02008220

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 24 Yes

Popular Name: 6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL 6-(3',5'-DIMETHYLBENZYL)-1-ETHOX…

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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) 3.73 -0.26 -11.64 1 5 0 64 330.428 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.63e-02 g/l DrugBank-experimental

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 1 0.53 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 1 0.53 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 1 0.53 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 40 0.43 Functional ≤ 10μM
Z81247-7-O HeLa (Cervical Adenocarcinoma Cells) (cluster #7 Of 9), Other Other 40 0.43 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 0.6 0.54 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 0.6 0.54 Binding ≤ 10μM
Z80076 Z80076 CEM-SS (T-cell Leukemia) 0.6 0.54 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1 0.53 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 0.6 0.54 Functional ≤ 10μM
Z80295 Z80295 MT4 (Lymphocytes) 1 0.53 Functional ≤ 10μM

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