UCSF

ZINC03796107

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 17 No

Popular Name: 2'-deoxy-4'-thiothymidine; 4'-Thiothymidine; BRN 4322066; C10H14N2O4S; LS-153786; Thymidine, 4'-thio- 2'-deoxy-4'-thiothymidine; 4'-Th…

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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) -0.89 -6.87 -15.72 3 6 0 95 258.299 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 200 0.55 Functional ≤ 10μM
Z50599-1-O Cowpox Virus (cluster #1 Of 1), Other Other 20 0.63 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 30 0.62 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 670 0.51 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 120 0.57 Functional ≤ 10μM
Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 140 0.56 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 1), Other Other 30 0.62 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 670 0.51 Functional ≤ 10μM
Z50599 Z50599 Cowpox Virus 20 0.63 Functional ≤ 10μM
Z80945 Z80945 HEp-2 (Laryngeal Carcinoma Cells) 140 0.56 Functional ≤ 10μM
Z50515 Z50515 Human Herpesvirus 2 200 0.55 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 120 0.57 Functional ≤ 10μM
Z50600 Z50600 Vaccinia Virus 30 0.62 Functional ≤ 10μM
Z80954 Z80954 HFF (Foreskin Fibroblasts) 30 0.62 ADME/T ≤ 10μM

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