UCSF

ZINC05390389

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 31st, 2006 19 Yes

Popular Name: Neplanocin A; (-)-Neplanocin A; 3-Cyclopentene-1,2-diol, 5-(6-amino-9H-purin-9-yl)- 3-(hydroxymethyl)-, [1S-(1.ALPHA.,2.ALPHA.,5.BETA.)]- Neplanocin A; (-)-Neplanocin A; …

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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) -1.31 -3.13 -14.07 5 8 0 130 263.257 2 ↓
Lo Low (pH 4.5-6) -1.31 -7.24 -33.87 6 8 1 132 264.265 2 ↓
Lo Low (pH 4.5-6) -1.31 -2.86 -34.16 6 8 1 132 264.265 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 100 0.52 Functional ≤ 10μM
Z80583-7-O Vero (Kidney Cells) (cluster #7 Of 7), Other Other 3500 0.40 Functional ≤ 10μM
Z80874-7-O CEM (T-cell Leukemia) (cluster #7 Of 7), Other Other 1200 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 1200 0.44 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 100 0.52 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 3500 0.40 Functional ≤ 10μM

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