UCSF

ZINC40492210

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 8th, 2010 21 Yes

Popular Name: 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrrolo[2,3-d]pyri 4-amino-7-[(2S,3R,4R,5S)-3-fluor…

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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) -1.27 -0.71 -12.08 4 8 0 130 293.258 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 1000 0.40 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 6500 0.35 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 6800 0.34 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 8800 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80954 Z80954 HFF (Foreskin Fibroblasts) 6800 0.34 Functional ≤ 10μM
Z50602 Z50602 Human Herpesvirus 1 6500 0.35 Functional ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 1000 0.40 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 8800 0.34 Functional ≤ 10μM

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