UCSF

ZINC49017435

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 22nd, 2010 25 No

Popular Name: (3R,4S)-6,7-dihydroxy-4-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-3,4-dihydronaphthalene-2-carb (3R,4S)-6,7-dihydroxy-4-(4-hydro…

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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) 1.71 -0.89 -17.12 4 6 0 107 342.347 4 ↓
Hi High (pH 8-9.5) 1.71 0.02 -50.9 3 6 -1 110 341.339 4 ↓
Hi High (pH 8-9.5) 1.71 0.03 -61 3 6 -1 110 341.339 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 380 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 380 0.36 Functional ≤ 10μM

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