UCSF

ZINC40801085

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2010 25 No

Popular Name: [(2S,3S,4R,5R)-5-(2-amino-1-methyl-6-thioxo-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3 [(2S,3S,4R,5R)-5-(2-amino-1-meth…

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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) -3.23 -0.39 -145.45 4 12 -2 184 391.302 4 ↓
Mid Mid (pH 6-8) -3.23 -1.54 -58.02 5 12 -1 181 392.31 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 30 0.42 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 80 0.40 Functional ≤ 10μM
Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 160 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80076 Z80076 CEM-SS (T-cell Leukemia) 10 0.45 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 2 0.49 Functional ≤ 10μM
Z80294 Z80294 MT2 (Lymphocytes) 160 0.38 Functional ≤ 10μM

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