UCSF

ZINC43649746

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2010 42 No

Popular Name: (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S,6S)-5-hydroxy-4-(2-hydroxyethylamino)-6-m (7S,9S)-6,9,11-trihydroxy-9-(2-h…

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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) 0.84 -2.24 -51.85 8 13 1 217 588.586 8 ↓
Hi High (pH 8-9.5) 0.84 -3.55 -24.77 7 13 0 212 587.578 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 230 0.22 Functional ≤ 10μM
Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 3900 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80362 Z80362 P388 (Lymphoma Cells) 230 0.22 Functional ≤ 10μM
Z80364 Z80364 P388/ADR (Lymphoma Cells) 3900 0.18 Functional ≤ 10μM

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