UCSF

ZINC66251023

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 22nd, 2011 35 No

Popular Name: (2S,6R)-6-[(3R,4R,5R,10S,13R,14R,17R)-3,4-dihydroxy-4,10,13-trimethyl-7,11-dioxo-1,2,3,5,6,12,14,15, (2S,6R)-6-[(3R,4R,5R,10S,13R,14R…

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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) 3.47 9.27 -51.51 2 6 -1 115 485.641 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81115-4-O KB (Squamous Cell Carcinoma) (cluster #4 Of 6), Other Other 300 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81115 Z81115 KB (Squamous Cell Carcinoma) 300 0.26 Functional ≤ 10μM

Rings

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

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