UCSF

ZINC66123968

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 44 No

Popular Name: N-[[(5R,5aR,8aS,9S)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-isobenzofuro[5, N-[[(5R,5aR,8aS,9S)-5-(4-hydroxy…

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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) 3.98 11.38 -28.6 3 10 0 125 612.66 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 6000 0.17 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 2200 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 6000 0.17 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 2200 0.18 Functional ≤ 10μM

Rings

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

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