UCSF

ZINC66074185

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 29 Yes

Popular Name: 5-[1-(2,6-difluorophenyl)triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl 5-[1-(2,6-difluorophenyl)triazol…

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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) -0.36 -0.78 -20.02 3 10 0 135 407.333 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50527-1-O Human Herpesvirus 3 (cluster #1 Of 3), Other Other 6100 0.25 Functional ≤ 10μM
Z80193-3-O L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other Other 2900 0.27 ADME/T ≤ 10μM
Z80874-3-O CEM (T-cell Leukemia) (cluster #3 Of 4), Other Other 1500 0.28 ADME/T ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 510 0.30 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50527 Z50527 Human Herpesvirus 3 6100 0.25 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 1500 0.28 ADME/T ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 510 0.30 ADME/T ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 2900 0.27 ADME/T ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.