UCSF

ZINC36152349

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 22 No

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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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) -1.23 -1.88 -18.48 6 8 0 132 327.341 3 ↓

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 70 0.46 Binding ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 220 0.42 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 8700 0.32 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 5000 0.34 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 2000 0.36 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 3100 0.35 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 3000 0.35 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 70 0.46 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 70 0.46 Binding ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 2000 0.36 Functional ≤ 10μM
Z80954 Z80954 HFF (Foreskin Fibroblasts) 3100 0.35 Functional ≤ 10μM
Z50602 Z50602 Human Herpesvirus 1 8700 0.32 Functional ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 220 0.42 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 3000 0.35 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 5000 0.34 Functional ≤ 10μM

Rings

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