UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

120294
120294
2046798
2046798

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Popular Name: Progesterone Progesterone

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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 37 0.45 Binding ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
FABPL-1-E Fatty Acid-binding Protein, Liver (cluster #1 Of 4), Eukaryotic Eukaryotes 27 0.46 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 31 0.46 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.48 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.34 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.34 Binding ≤ 10μM
SGMR1-2-E Sigma Opioid Receptor (cluster #2 Of 6), Eukaryotic Eukaryotes 260 0.40 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 37 0.45 Functional ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 10000 0.30 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.30 Functional ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2770 0.34 Functional ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 30 0.46 Functional ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.52 Functional ≤ 10μM
CP2C9-2-E Cytochrome P450 2C9 (cluster #2 Of 3), Eukaryotic Eukaryotes 5500 0.32 ADME/T ≤ 10μM
ERG2-1-F C-8 Sterol Isomerase (cluster #1 Of 2), Fungal Fungi 4430 0.33 Binding ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 6310 0.32 Functional ≤ 10μM
Z80712-1-O T47D (Breast Carcinoma Cells) (cluster #1 Of 7), Other Other 1 0.55 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) 3.81 10.64 -9.9 0 2 0 34 314.469 1 ↓

Analogs

3814382
3814382

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Popular Name: MI MI

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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 89 0.31 Binding ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic Eukaryotes 5000 0.23 Binding ≤ 10μM
ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 2876 0.24 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 410 0.28 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 640 0.27 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.37 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 8 0.35 Functional ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 2244 0.25 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 812 0.27 Functional ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.38 Functional ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1155 0.26 Functional ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.37 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 4700 0.23 ADME/T ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 6310 0.23 Functional ≤ 10μM
Z80110-2-O CV-1 (Kidney Cells) (cluster #2 Of 2), Other Other 10 0.35 Functional ≤ 10μM
Z80491-2-O SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other Other 0 0.00 Functional ≤ 10μM
Z80951-1-O NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other Other 2 0.38 Functional ≤ 10μM
VP16-1-V Alpha Trans-inducing Protein (VP16) (cluster #1 Of 1), Viral Viruses 1 0.39 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) 5.60 1.26 -10.46 1 3 0 40 429.604 2 ↓

Analogs

3881944
3881944
3881945
3881945
3881946
3881946
5275964
5275964
5276791
5276791

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Popular Name: Prednisolone Prednisolone

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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 2762 0.30 Binding ≤ 10μM
FABPL-1-E Fatty Acid-binding Protein, Liver (cluster #1 Of 4), Eukaryotic Eukaryotes 2660 0.30 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
GLNA-1-E Glutamine Synthetase (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.40 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 37 0.40 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 20 0.41 Functional ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 25 0.41 Functional ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 6 0.44 Functional ≤ 10μM
Z80110-2-O CV-1 (Kidney Cells) (cluster #2 Of 2), Other Other 8 0.44 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 760 0.33 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 5 0.45 Functional ≤ 10μM
Z80954-3-O HFF (Foreskin Fibroblasts) (cluster #3 Of 4), Other Other 7 0.44 Functional ≤ 10μM
Z81011-3-O Human Cell Lines (cluster #3 Of 3), Other Other 48 0.39 Functional ≤ 10μM
Z81247-4-O HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other Other 16 0.42 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) 1.60 3.09 -16.14 3 5 0 95 360.45 2 ↓

Analogs

3881697
3881697
3881698
3881698
3881699
3881699
3977913
3977913
4475348
4475348

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Popular Name: Spironolactone Spironolactone

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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 39 0.36 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 33 0.36 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 400 0.31 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 523 0.30 Functional ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 5702 0.25 Functional ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 6920 0.25 Functional ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 13 0.38 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 10000 0.24 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) 3.03 11.84 -16.36 0 4 0 60 416.583 2 ↓

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

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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 10.59 -10.36 0 2 0 34 312.453 0 ↓

Analogs

4475232
4475232
4475234
4475234

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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 10.37 -10.88 0 2 0 34 312.453 0 ↓

Analogs

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 10.65 -12.38 0 2 0 34 312.453 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Asoprisnil Asoprisnil

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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 6 0.35 Binding ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic Eukaryotes 1900 0.24 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 85 0.30 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.25 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 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) 5.54 0.4 -14.47 1 5 0 68 449.591 5 ↓

Analogs

17003731
17003731

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Popular Name: ALDOSTERONE ALDOSTERONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 43 0.40 Binding ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.43 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) 1.16 5.71 -23.54 2 5 0 92 360.45 3 ↓

Analogs

3978012
3978012
3978013
3978013
3978014
3978014
3978043
3978043
3978044
3978044

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Popular Name: Dexamethasone Dexamethasone

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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 1000 0.30 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 22 0.38 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.41 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.30 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.42 Functional ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 5 0.42 Functional ≤ 10μM
Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 20 0.38 Functional ≤ 10μM
Z80178-2-O J774.A1 (Macrophage Cells) (cluster #2 Of 3), Other Other 48 0.37 Functional ≤ 10μM
Z80301-2-O N9 (cluster #2 Of 2), Other Other 74 0.36 Functional ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 860 0.30 Functional ≤ 10μM
Z80548-4-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #4 Of 5), Other Other 7 0.41 Functional ≤ 10μM
Z80954-3-O HFF (Foreskin Fibroblasts) (cluster #3 Of 4), Other Other 2 0.43 Functional ≤ 10μM
Z81247-4-O HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other Other 17 0.39 Functional ≤ 10μM
Z81338-2-O T-cells (cluster #2 Of 3), Other Other 5 0.42 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) 2.06 3.98 -16.38 3 5 0 95 392.467 2 ↓

Analogs

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 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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MEDROXYPROGESTERONE ACETATE MEDROXYPROGESTERONE ACETATE

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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 3 0.43 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 6 0.41 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 6 0.41 Binding ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic Eukaryotes 924 0.30 Binding ≤ 10μM
ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 924 0.30 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 13 0.39 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 13 0.39 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1197 0.30 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 11 0.40 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 11 0.40 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 6 0.41 Functional ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 6 0.41 Functional ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 924 0.30 Functional ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 924 0.30 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 924 0.30 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 924 0.30 Functional ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.40 Functional ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.40 Functional ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1197 0.30 Functional ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1197 0.30 Functional ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.45 Functional ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.25 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 11 0.40 Binding ≤ 10μM
Z80712-1-O T47D (Breast Carcinoma Cells) (cluster #1 Of 7), Other Other 0 0.00 Functional ≤ 10μM
Z80712-1-O T47D (Breast Carcinoma Cells) (cluster #1 Of 7), Other Other 1 0.45 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) 4.04 11.72 -14.72 0 4 0 60 386.532 3 ↓

Analogs

3881974
3881974
3881975
3881975
3881976
3881976
3881977
3881977
4015070
4015070

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Popular Name: STANOLONE STANOLONE

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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 3200 0.37 Binding ≤ 10μM
CP19A-2-E Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic Eukaryotes 220 0.44 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2100 0.38 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 440 0.42 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.57 Functional ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 4490 0.36 Functional ≤ 10μM
SHBG-1-E Testis-specific Androgen-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.51 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) 3.43 6.99 -5.86 1 2 0 37 290.447 0 ↓

Parameters Provided:

target.name = MCR-1-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 'MCR-1-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=MCR-1-E&target.type=B10&filter.purchasability=purchasable

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