UCSF

ZINC40442101

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 30 No

Popular Name: 2-[[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-1-hydroxy-ant 2-[[(2R,4R,5R,6R)-4-(dimethylami…

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Annotations

Vendors

    None

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) 3.13 7.14 -44 3 7 1 98 412.462 4 ↓
Hi High (pH 8-9.5) 3.13 4.72 -11.59 2 7 0 96 411.454 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 8800 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1900 0.27 Functional ≤ 10μM

Rings

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