UCSF

ZINC40662897

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 10th, 2010 30 No

Popular Name: 9-[(2R,3S,5R)-3-fluoro-5-[[(4R)-7-methyl-4-oxo-3,5-dioxa-4$l^{5}-phosphabicyclo[4.4.0]deca-1(10),6,8 9-[(2R,3S,5R)-3-fluoro-5-[[(4R)-…

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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) 0.83 9.08 -33 1 10 0 118 436.336 4 ↓
Hi High (pH 8-9.5) 1.29 7.01 -67.97 0 10 -1 121 435.328 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 3570 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 3570 0.25 Functional ≤ 10μM

Rings

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