UCSF

ZINC19132424

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 10.37 -11.66 0 2 0 34 312.453 0
Ref Reference (pH 7) 3.62 10.62 -10.79 0 2 0 34 312.453 0

Vendor Notes

Note Type Comments Provided By
Purity 97.0% APIChem
SOLUBILITY DMSO: 5 mg/mL Indofine

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 660 0.38 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 6060 0.32 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 37 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 740 0.37 Binding ≤ 10μM
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 4100 0.33 Functional ≤ 10μM
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.30 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 6310 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 315 0.40 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 252 0.40 Binding ≤ 1μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 37 0.45 Binding ≤ 1μM
NR1I2_HUMAN O75469 Pregnane X Receptor, Human 2.4 0.52 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 224 0.40 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 315 0.40 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 252 0.40 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1880 0.35 Binding ≤ 10μM
NR1I2_HUMAN O75469 Pregnane X Receptor, Human 2.4 0.52 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 224 0.40 Binding ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 4100 0.33 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 6309.57344 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Endogenous sterols
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4
PPARA activates gene expression
Recycling of bile acids and salts
Synthesis of bile acids and bile salts
Synthesis of bile acids and bile salts via 27-hydroxycholesterol
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol

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

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