UCSF

ZINC14096573

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 3rd, 2008 21 No

Popular Name: (1R)-1-[(2R,5R)-5-(hydroxymethyl)tetrahydrofuran-2-yl]tridecan-1-ol (1R)-1-[(2R,5R)-5-(hydroxymethyl…

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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) 5.38 6.75 -4.48 2 3 0 50 300.483 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81252-2-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #2 Of 11), Other Other 7000 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 7000 0.34 Functional ≤ 10μM

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