UCSF

ZINC40655780

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 10th, 2010 29 No

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

Find On: PubMed — Wikipedia — Google

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) 1.40 8.52 -20.28 2 10 0 124 421.325 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80737-1-O C3H/3T3 (Embryonic Fibroblast Cells) (cluster #1 Of 1), Other Other 1700 0.28 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 4530 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80737 Z80737 C3H/3T3 (Embryonic Fibroblast Cells) 1700 0.28 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 1850 0.28 Functional ≤ 10μM

Rings

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

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