UCSF

ZINC44018172

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 21st, 2010 45 No

Popular Name: 4-[[(2S,3S,4R,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6, 4-[[(2S,3S,4R,6R)-3-hydroxy-2-me…

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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) 1.26 2.91 -75.72 7 14 0 237 629.615 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 240 0.21 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 950 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80088 Z80088 CHO (Ovarian Cells) 203 0.21 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 240 0.21 Functional ≤ 10μM

Rings

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

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