UCSF

ZINC28383270

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 26th, 2009 27 No

Popular Name: (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15, (8S,9R,10S,11S,13S,14S,16R,17R)-…

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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) 2.08 6.36 -52.9 2 5 -1 98 377.432 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z80110-2-O CV-1 (Kidney Cells) (cluster #2 Of 2), Other Other 6 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 1.4 0.46 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 5 0.43 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 1.4 0.46 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 5 0.43 Binding ≤ 10μM
Z80110 Z80110 CV-1 (Kidney Cells) 5.6 0.43 Functional ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 5.6 0.43 Functional ≤ 10μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 0.2 0.50 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression

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

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