UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: HYPERFORIN HYPERFORIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1I2-2-E Pregnane X Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 27 0.27 Binding ≤ 10μM
CP3A4-3-E Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic Eukaryotes 2300 0.20 ADME/T ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 1500 0.21 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 2100 0.20 Functional ≤ 10μM
Z81135-2-O L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 6), Other Other 2210 0.20 ADME/T ≤ 10μM
Z81135-2-O L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 6), Other Other 3290 0.20 ADME/T ≤ 10μM

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
Mid Mid (pH 6-8) 7.90 18.51 -6.65 0 4 0 68 536.797 11 ↓

Analogs

4475234
4475234
4475235
4475235

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

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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

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 10.56 -10.66 0 2 0 34 312.453 0 ↓

Analogs

4475235
4475235
4475232
4475232

Draw Identity 99% 90% 80% 70%

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

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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

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 ↓

Analogs

4475232
4475232
4475234
4475234

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Vendors

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

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 -10.88 0 2 0 34 312.453 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Vendors

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

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 10.65 -12.38 0 2 0 34 312.453 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Vendors

And 8 More

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

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 ↓

Parameters Provided:

target.name = NR1I2-2-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'NR1I2-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=NR1I2-2-E&target.type=B10&filter.purchasability=purchasable

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