UCSF

ZINC56711102

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 7th, 2011 46 No

Popular Name: (2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1 (2R,3S,4S,5R,6R)-3,4,5-trihydrox…

Find On: PubMed — Wikipedia — Google

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) 3.92 10.01 -74.76 4 9 0 151 632.774 7 ↓
Lo Low (pH 4.5-6) 3.92 10.45 -67.51 5 9 0 152 633.782 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.17 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 550 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 16.7 0.24 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 2800 0.17 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 16.7 0.24 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 550 0.19 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression

Rings

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

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