UCSF

ZINC04475234

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 3rd, 2005 23 No

Popular Name: (Z)-Guggulsterone (Z)-Guggulsterone

Find On: PubMed — Wikipedia — Google

CAS Number: 39025-23-5

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) 3.62 10.59 -10.36 0 2 0 34 312.453 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 240 0.40 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 224 0.40 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 39 0.45 Binding ≤ 10μM
NR1I2-2-E Pregnane X Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 201 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 220 0.41 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 224 0.40 Binding ≤ 1μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1000 0.37 Binding ≤ 1μM
NR1I2_HUMAN O75469 Pregnane X Receptor, Human 2.4 0.52 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 201 0.41 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 220 0.41 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 1740 0.35 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1000 0.37 Binding ≤ 10μM
NR1I2_HUMAN O75469 Pregnane X Receptor, Human 2.4 0.52 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 1200 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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