UCSF

ZINC36113914

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 36 No

Popular Name: difluoro-hydroxy-dimethyl-[(3R)-2-oxotetrahydrofuran-3-yl]sulfanyl-propyl-BLAHone difluoro-hydroxy-dimethyl-[(3R)-…

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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) 3.34 10.77 -16.22 1 6 0 82 526.642 4 ↓

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 6 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 6.4 0.32 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 6.4 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression

Rings

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