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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Methoxyestrone 2-Methoxyestrone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 207 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 207 0.43 Binding ≤ 1μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 207 0.43 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) 3.06 0.19 -9.4 1 3 0 46 300.398 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cortexolone Cortexolone

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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) 2.53 -1.85 -13.19 2 4 0 74 346.467 2 ↓

Analogs

5273724
5273724
11678687
11678687
11678690
11678690
11678694
11678694
11678697
11678697

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Popular Name: CORTEXOLONE CORTEXOLONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 10000 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 3981.07171 0.30 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) 2.53 5.26 -12.98 2 4 0 75 346.467 2 ↓

Analogs

4340391
4340391
4416912
4416912
4416913
4416913
4416914
4416914
4416915
4416915

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Popular Name: Desoxycorticosterone Desoxycorticosterone

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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) 2.80 8.44 -13.86 1 3 0 54 330.468 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: EPIANDROSTERONE EPIANDROSTERONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
G6PD-1-E Glucose-6-phosphate 1-dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.36 Binding ≤ 10μM
Q9GRG7-1-E Glucose-6-phosphate 1-dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 490 0.42 Binding ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3200 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9GRG7_9TRYP Q9GRG7 Glucose-6-phosphate 1-dehydrogenase, 9tryp 460 0.42 Binding ≤ 1μM
G6PD_HUMAN P11413 Glucose-6-phosphate 1-dehydrogenase, Human 3000 0.37 Binding ≤ 10μM
Q9GRG7_9TRYP Q9GRG7 Glucose-6-phosphate 1-dehydrogenase, 9tryp 460 0.42 Binding ≤ 10μM
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 3200 0.37 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 6.76 -6.06 1 2 0 37 290.447 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ANDROSTERONE ANDROSTERONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA2-4-E GABA Receptor Alpha-2 Subunit (cluster #4 Of 8), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRA3-4-E GABA Receptor Alpha-3 Subunit (cluster #4 Of 8), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRA4-4-E GABA Receptor Alpha-4 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRA5-2-E GABA Receptor Alpha-5 Subunit (cluster #2 Of 8), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRA6-3-E GABA Receptor Alpha-6 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRB1-2-E GABA Receptor Beta-1 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRB3-4-E GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRD-3-E GABA Receptor Delta Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRE-3-E GABA Receptor Epsilon Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRG1-2-E GABA Receptor Gamma-1 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRG3-3-E GABA Receptor Gamma-3 Subunit (cluster #3 Of 7), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRP-3-E GABA Receptor Pi Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
Q91ZM7-2-E GABA Receptor Theta Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 6220 0.35 Functional ≤ 10μM
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other Other 1367 0.39 Binding ≤ 10μM
Z50573-2-O Xenopus Laevis (cluster #2 Of 2), Other Other 3380 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRA4_RAT P28471 GABA Receptor Alpha-4 Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRA6_RAT P30191 GABA Receptor Alpha-6 Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRD_RAT P18506 GABA Receptor Delta Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRE_RAT Q9ES14 GABA Receptor Epsilon Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRG3_RAT P28473 GABA Receptor Gamma-3 Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRP_RAT O09028 GABA Receptor Pi Subunit, Rat 410 0.43 Binding ≤ 1μM
Q91ZM7_RAT Q91ZM7 GABA Receptor Theta Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRA4_RAT P28471 GABA Receptor Alpha-4 Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRA6_RAT P30191 GABA Receptor Alpha-6 Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRD_RAT P18506 GABA Receptor Delta Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRE_RAT Q9ES14 GABA Receptor Epsilon Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRG3_RAT P28473 GABA Receptor Gamma-3 Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRP_RAT O09028 GABA Receptor Pi Subunit, Rat 410 0.43 Binding ≤ 10μM
Q91ZM7_RAT Q91ZM7 GABA Receptor Theta Subunit, Rat 410 0.43 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 1367 0.39 Binding ≤ 10μM
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 6220 0.35 Functional ≤ 10μM
Z50573 Z50573 Xenopus Laevis 3380 0.36 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 6.9 -6.34 1 2 0 37 290.447 0 ↓

Analogs

5758784
5758784
5761104
5761104
5761339
5761339
5922924
5922924
5925643
5925643

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Popular Name: 7-Dehydrocholesterol 7-Dehydrocholesterol

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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) 7.44 12.7 -2.05 1 1 0 20 384.648 5 ↓

Analogs

120294
120294
2046798
2046798

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Popular Name: ANDROSTENEDIONE ANDROSTENEDIONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-2-E Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic Eukaryotes 300 0.43 Binding ≤ 10μM
DHB3-3-E Estradiol 17-beta-dehydrogenase 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 758 0.41 Binding ≤ 10μM
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2700 0.37 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 84 0.47 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 64 0.48 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 10000 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 20 0.51 Binding ≤ 1μM
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 489 0.42 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 83.9 0.47 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 20 0.51 Binding ≤ 10μM
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 489 0.42 Binding ≤ 10μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 2700 0.37 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 83.9 0.47 Binding ≤ 10μM
ANDR_RAT P15207 Androgen Receptor, Rat 64 0.48 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.33 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) 3.06 9.29 -10.68 0 2 0 34 286.415 0 ↓
Ref Reference (pH 7) 3.06 9.39 -9.03 0 2 0 34 286.415 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cortisol Cortisol

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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) 1.62 -3.47 -14.16 3 5 0 94 362.466 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cholesterol Cholesterol

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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) 7.62 12.78 -1.53 1 1 0 20 386.664 5 ↓

Analogs

3978429
3978429
3978430
3978430
3978780
3978780
3978781
3978781
3978783
3978783

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Popular Name: Cholesterol Cholesterol

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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) 7.62 12.94 -1.98 1 1 0 20 386.664 5 ↓

Analogs

3882018
3882018
3882019
3882019
3882020
3882020
3882021
3882021
3977900
3977900

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Popular Name: PRASTERONE PRASTERONE

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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) 3.25 7.14 -6.11 1 2 0 37 288.431 0 ↓

Analogs

3882018
3882018
3882019
3882019
3882020
3882020
3882021
3882021
5275781
5275781

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Popular Name: PRASTERONE PRASTERONE

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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) 3.25 7.25 -6.07 1 2 0 37 288.431 0 ↓

Analogs

490588
490588
1036928
1036928

Draw Identity 99% 90% 80% 70%

Popular Name: PRASTERONE PRASTERONE

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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) 3.25 7.09 -6.2 1 2 0 37 288.431 0 ↓

Analogs

3882018
3882018
3882019
3882019
3882020
3882020
3882021
3882021
3977900
3977900

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Popular Name: DEHYDROEPIANDROSTERONE DEHYDROEPIANDROSTERONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
G6PD-1-E Glucose-6-phosphate 1-dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 8900 0.34 Binding ≤ 10μM
Q9GRG7-1-E Glucose-6-phosphate 1-dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.38 Binding ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3330 0.37 Functional ≤ 10μM
Z80178-2-O J774.A1 (Macrophage Cells) (cluster #2 Of 3), Other Other 141 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
G6PD_HUMAN P11413 Glucose-6-phosphate 1-dehydrogenase, Human 6200 0.35 Binding ≤ 10μM
Q9GRG7_9TRYP Q9GRG7 Glucose-6-phosphate 1-dehydrogenase, 9tryp 1100 0.40 Binding ≤ 10μM
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 3330 0.37 Functional ≤ 10μM
Z80178 Z80178 J774.A1 (Macrophage Cells) 141 0.46 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) 3.25 6.94 -6.17 1 2 0 37 288.431 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Choline chloride Choline chloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-9-E Acetylcholinesterase (cluster #9 Of 12), Eukaryotic Eukaryotes 3 1.70 Binding ≤ 10μM
SC5A7-1-E High Affinity Choline Transporter 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1600 1.16 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_TORCA P04058 Acetylcholinesterase, Torca 3.01 1.70 Binding ≤ 1μM
SC5A7_MOUSE Q8BGY9 Choline Transporter, Mouse 680.769359 1.23 Binding ≤ 1μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 3.01 1.70 Binding ≤ 10μM
SC5A7_MOUSE Q8BGY9 Choline Transporter, Mouse 680.769359 1.23 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) -4.24 2.42 -27.92 1 2 1 20 104.173 2 ↓

Analogs

1532640
1532640

Draw Identity 99% 90% 80% 70%

Popular Name: Galactitol Galactitol

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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) -3.09 -12.44 -11.19 6 6 0 121 182.172 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Estrone Estrone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 810 0.43 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 96 0.49 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.45 Functional ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 120 0.48 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 26 0.53 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 0 0.00 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 26 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 109 0.49 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.7 0.64 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 2.1 0.61 Binding ≤ 1μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 109 0.49 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.7 0.64 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1135 0.42 Binding ≤ 10μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 330 0.45 Functional ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 120 0.48 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 120 0.48 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 166 0.47 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.1 0.70 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) 3.24 7.14 -7.63 1 2 0 37 270.372 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Estradiol Estradiol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 26 0.53 Binding ≤ 10μM
ERR1-1-E Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
ERR2-1-E Estrogen-related Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
GPER-1-E G-protein Coupled Estrogen Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
SHBG-1-E Testis-specific Androgen-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.51 Binding ≤ 10μM
ERR1-1-E Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.58 Functional ≤ 10μM
ERR2-1-E Estrogen-related Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.58 Functional ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 50 0.51 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.56 Functional ≤ 10μM
GPER-1-E G-protein Coupled Estrogen Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ADO-2-E Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic Eukaryotes 3000 0.39 ADME/T ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1 0.63 Functional ≤ 10μM
Z80226-1-O MCF7-2A (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z80475-2-O SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other Other 0 0.00 Functional ≤ 10μM
Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 1 0.63 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 19.1 0.54 Binding ≤ 1μM
ESR1_BOVIN P49884 Estrogen Receptor Alpha, Bovin 0.1 0.70 Binding ≤ 1μM
ESR1_MOUSE P19785 Estrogen Receptor Alpha, Mouse 2.2 0.61 Binding ≤ 1μM
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 0.354 0.66 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.1 0.70 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.1 0.70 Binding ≤ 1μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 0.354 0.66 Binding ≤ 1μM
ESR2_MOUSE O08537 Estrogen Receptor Beta, Mouse 0.5 0.65 Binding ≤ 1μM
ERR1_HUMAN P11474 Estrogen-related Receptor Alpha, Human 3.6 0.59 Binding ≤ 1μM
ERR2_HUMAN O95718 Estrogen-related Receptor Beta, Human 3.2 0.59 Binding ≤ 1μM
GPER_HUMAN Q99527 G-protein Coupled Estrogen Receptor 1, Human 5.7 0.58 Binding ≤ 1μM
SHBG_HUMAN P04278 Testis-specific Androgen-binding Protein, Human 50 0.51 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 19.1 0.54 Binding ≤ 10μM
ESR1_BOVIN P49884 Estrogen Receptor Alpha, Bovin 0.1 0.70 Binding ≤ 10μM
ESR1_MOUSE P19785 Estrogen Receptor Alpha, Mouse 2.2 0.61 Binding ≤ 10μM
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 0.354 0.66 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.1 0.70 Binding ≤ 10μM
ESR2_MOUSE O08537 Estrogen Receptor Beta, Mouse 0.5 0.65 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.1 0.70 Binding ≤ 10μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 0.354 0.66 Binding ≤ 10μM
ERR1_HUMAN P11474 Estrogen-related Receptor Alpha, Human 3.6 0.59 Binding ≤ 10μM
ERR2_HUMAN O95718 Estrogen-related Receptor Beta, Human 3.2 0.59 Binding ≤ 10μM
GPER_HUMAN Q99527 G-protein Coupled Estrogen Receptor 1, Human 5.7 0.58 Binding ≤ 10μM
SHBG_HUMAN P04278 Testis-specific Androgen-binding Protein, Human 50 0.51 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.1 0.70 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.1 0.70 Functional ≤ 10μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 0.14 0.69 Functional ≤ 10μM
ERR1_HUMAN P11474 Estrogen-related Receptor Alpha, Human 5.9 0.58 Functional ≤ 10μM
ERR2_HUMAN O95718 Estrogen-related Receptor Beta, Human 4.6 0.58 Functional ≤ 10μM
GPER_HUMAN Q99527 G-protein Coupled Estrogen Receptor 1, Human 0.3 0.67 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 0.59 0.65 Functional ≤ 10μM
Z81068 Z81068 Ishikawa (Uterine Carcinoma Cells) 0.1 0.70 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.1 0.70 Functional ≤ 10μM
Z80226 Z80226 MCF7-2A 0.1 0.70 Functional ≤ 10μM
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 0.1 0.70 Functional ≤ 10μM
ADO_RAT Q9Z0U5 Aldehyde Oxidase, Rat 3000 0.39 ADME/T ≤ 10μM
ADO_HUMAN Q06278 Aldehyde Oxidase, Human 80 0.50 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
Ref Reference (pH 7) 3.43 4.8 -5.19 2 2 0 40 272.388 0 ↓

Analogs

3881360
3881360
3977996
3977996
3977997
3977997
3977998
3977998
4213126
4213126

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Popular Name: Estriol Estriol

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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) 2.51 1.56 -6.31 3 3 0 61 288.387 0 ↓

Analogs

11592545
11592545
11592546
11592546
103270
103270
490793
490793

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Popular Name: Testosterone Testosterone

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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 5 0.55 Binding ≤ 10μM
CP19A-2-E Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.38 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.38 Binding ≤ 10μM
SGMR1-2-E Sigma Opioid Receptor (cluster #2 Of 6), Eukaryotic Eukaryotes 1200 0.39 Binding ≤ 10μM
SHBG-1-E Testis-specific Androgen-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.52 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.57 Functional ≤ 10μM
CP3A4-3-E Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.33 ADME/T ≤ 10μM
ERG2-1-F C-8 Sterol Isomerase (cluster #1 Of 2), Fungal Fungi 7760 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_RAT P15207 Androgen Receptor, Rat 1.4 0.59 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 2.7 0.57 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 600 0.41 Binding ≤ 1μM
SHBG_HUMAN P04278 Testis-specific Androgen-binding Protein, Human 14 0.52 Binding ≤ 1μM
ANDR_RAT P15207 Androgen Receptor, Rat 1.4 0.59 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 2.7 0.57 Binding ≤ 10μM
ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 7760 0.34 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 600 0.41 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 1200 0.39 Binding ≤ 10μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 1900 0.38 Binding ≤ 10μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 1900 0.38 Binding ≤ 10μM
SHBG_HUMAN P04278 Testis-specific Androgen-binding Protein, Human 14 0.52 Binding ≤ 10μM
ANDR_RAT P15207 Androgen Receptor, Rat 3.2 0.57 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 10000 0.33 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
Ref Reference (pH 7) 3.25 7.07 -7.05 1 2 0 37 288.431 0 ↓
Ref Reference (pH 7) 3.99 5.16 -4.08 2 2 0 40 288.431 0 ↓

Analogs

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Popular Name: Thiamine Thiamine

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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) -3.45 2.52 -31.62 3 5 1 76 265.362 4 ↓
Lo Low (pH 4.5-6) -3.45 2.98 -89.37 4 5 2 77 266.37 4 ↓

Analogs

3650334
3650334
11565587
11565587
1532585
1532585

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Popular Name: Riboflavin Riboflavin

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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) -0.76 -5.52 -24.21 5 10 0 162 376.369 5 ↓

Analogs

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Popular Name: Mannitol Mannitol

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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) -3.09 -11.21 -11.01 6 6 0 121 182.172 5 ↓

Analogs

3882018
3882018
3882019
3882019
3882020
3882020
3882021
3882021
3977900
3977900

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Popular Name: Pregnenolone Pregnenolone

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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) 3.99 0.11 -5.83 1 2 0 37 316.485 1 ↓

Analogs

32785907
32785907
32785909
32785909
1531533
1531533
6845904
6845904

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Popular Name: Squalene Squalene

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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) 9.62 21.67 -1.06 0 0 0 0 410.73 15 ↓

Analogs

4556538
4556538
4556539
4556539
4556540
4556540
4556541
4556541
5224785
5224785

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Popular Name: Sucrose Sucrose

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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) -3.75 -15.29 -14.88 8 11 0 189 342.297 5 ↓

Analogs

6067785
6067785
17020799
17020799
36371061
36371061
36371062
36371062
40164529
40164529

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Popular Name: TETRAHYDROCORTICOSTERONE TETRAHYDROCORTICOSTERONE

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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) 2.25 -3.96 -11.22 3 4 0 77 350.499 2 ↓

Analogs

8637880
8637880
12484934
12484934
12496764
12496764
12496767
12496767
12496774
12496774

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Popular Name: Retinol Retinol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LACB-1-E Beta-lactoglobulin (cluster #1 Of 1), Eukaryotic Eukaryotes 36 0.50 Binding ≤ 10μM
RET1-1-E Cellular Retinol-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.48 Binding ≤ 10μM
RET2-1-E Cellular Retinol-binding Protein II (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.48 Binding ≤ 10μM
RET3-1-E Interstitial Retinol-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.48 Binding ≤ 10μM
RET4-1-E Plasma Retinol-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.48 Binding ≤ 10μM
RET5-1-E Cellular Retinol-binding Protein III (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.48 Binding ≤ 10μM
RET7-1-E Cellular Retinol-binding Protein IV (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LACB_BOVIN P02754 Beta-lactoglobulin, Bovin 36 0.50 Binding ≤ 1μM
RET1_HUMAN P09455 Cellular Retinol-binding Protein, Human 70 0.48 Binding ≤ 1μM
RET2_HUMAN P50120 Cellular Retinol-binding Protein II, Human 70 0.48 Binding ≤ 1μM
RET5_HUMAN P82980 Cellular Retinol-binding Protein III, Human 70 0.48 Binding ≤ 1μM
RET7_HUMAN Q96R05 Cellular Retinol-binding Protein IV, Human 70 0.48 Binding ≤ 1μM
RET3_HUMAN P10745 Interstitial Retinol-binding Protein, Human 70 0.48 Binding ≤ 1μM
RET4_HUMAN P02753 Plasma Retinol-binding Protein, Human 70 0.48 Binding ≤ 1μM
LACB_BOVIN P02754 Beta-lactoglobulin, Bovin 36 0.50 Binding ≤ 10μM
RET1_HUMAN P09455 Cellular Retinol-binding Protein, Human 70 0.48 Binding ≤ 10μM
RET2_HUMAN P50120 Cellular Retinol-binding Protein II, Human 70 0.48 Binding ≤ 10μM
RET5_HUMAN P82980 Cellular Retinol-binding Protein III, Human 70 0.48 Binding ≤ 10μM
RET7_HUMAN Q96R05 Cellular Retinol-binding Protein IV, Human 70 0.48 Binding ≤ 10μM
RET3_HUMAN P10745 Interstitial Retinol-binding Protein, Human 70 0.48 Binding ≤ 10μM
RET4_HUMAN P02753 Plasma Retinol-binding Protein, Human 70 0.48 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) 5.92 9.9 -4.1 1 1 0 20 286.459 5 ↓

Analogs

26301
26301

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Popular Name: 16b-Hydroxyestrone 16b-Hydroxyestrone

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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) 2.33 -2.91 -7.64 2 3 0 57 286.371 0 ↓

Analogs

6692759
6692759
6692771
6692771
6692791
6692791
6692801
6692801

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Popular Name: 16alpha-hydroxypregnenolone 16alpha-hydroxypregnenolone

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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) 3.08 -2.79 -6.61 2 3 0 57 332.484 1 ↓

Analogs

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Popular Name: 18-hydroxycorticosterone 18-hydroxycorticosterone

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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) 0.71 -2.73 -14.1 3 5 0 94 362.466 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 16-Oxoandrostenediol 16-Oxoandrostenediol

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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) 2.33 4.09 -5.74 2 3 0 58 304.43 0 ↓

Analogs

6067733
6067733

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Popular Name: 16alpha-Hydroxyestrone 16alpha-Hydroxyestrone

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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) 2.33 3.78 -7.98 2 3 0 58 286.371 0 ↓

Analogs

4546563
4546563
25757123
25757123

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Popular Name: 2-Hydroxyestradiol 2-Hydroxyestradiol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADCYA-1-E Adenylate Cyclase Type 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.37 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 1660 0.39 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 1660 0.39 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 504 0.42 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 504 0.42 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 504 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADCYA_HUMAN Q96PN6 Adenylate Cyclase Type 10, Human 3000 0.37 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1660 0.39 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1660 0.39 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 504 0.42 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 504 0.42 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 504 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) 2.94 2.72 -7.57 3 3 0 61 288.387 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Hydroxyestrone 2-Hydroxyestrone

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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) 2.75 -1.75 -10.23 2 3 0 57 286.371 0 ↓

Analogs

585979
585979
1736208
1736208

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Popular Name: 16-EPIESTRIOL 16-EPIESTRIOL

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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) 2.51 2.81 -7.02 3 3 0 61 288.387 0 ↓

Analogs

1373
1373
525563
525563
525565
525565
525566
525566
585979
585979

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Popular Name: 17-Epiestriol 17-Epiestriol

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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) 2.51 -4.62 -6.56 3 3 0 61 288.387 0 ↓

Analogs

1373
1373
525563
525563
525565
525565
525566
525566
585979
585979

Draw Identity 99% 90% 80% 70%

Popular Name: estriol estriol

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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) 2.51 -4.57 -7.02 3 3 0 61 288.387 0 ↓

Analogs

585979
585979
1736208
1736208

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Popular Name: 17-EPIESTRIOL 17-EPIESTRIOL

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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) 2.51 2.65 -6.17 3 3 0 61 288.387 0 ↓

Analogs

3843834
3843834

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Popular Name: 17ALPHA-HYDROXYPREGNENOLONE 17ALPHA-HYDROXYPREGNENOLONE

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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) 3.05 5.06 -5.89 2 3 0 58 332.484 1 ↓

Analogs

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Popular Name: Epietiocholanolone Epietiocholanolone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2620 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 2620 0.37 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 -0.33 -5.82 1 2 0 37 290.447 0 ↓

Analogs

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Popular Name: 3b,17b-Dihydroxyetiocholane 3b,17b-Dihydroxyetiocholane

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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) 3.61 4.6 -3.48 2 2 0 40 292.463 0 ↓

Analogs

4972803
4972803
4972805
4972805
5275254
5275254
5275294
5275294
5275632
5275632

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Popular Name: ANDROSTANDIOL ANDROSTANDIOL

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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) 3.61 -3.11 -3.45 2 2 0 40 292.463 0 ↓

Analogs

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Popular Name: 16-Oxoestrone 16-Oxoestrone

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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) 2.14 -0.14 -11.03 1 3 0 54 284.355 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 17ALPHA-HYDROXYPROGESTERONE 17ALPHA-HYDROXYPROGESTERONE

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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) 2.86 7.5 -9.66 1 3 0 54 330.468 1 ↓

Analogs

1682410
1682410
2114387
2114387
2114389
2114389
2114390
2114390
2539717
2539717

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Popular Name: 3a,17a-Dihydroxy-5b-androstane 3a,17a-Dihydroxy-5b-androstane

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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) 3.61 -2.88 -4.12 2 2 0 40 292.463 0 ↓

Analogs

1682410
1682410
2114387
2114387
2114389
2114389
2114390
2114390
2539717
2539717

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Popular Name: 5a-Androstane-3a,17a-diol 5a-Androstane-3a,17a-diol

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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) 3.61 -2.93 -4.33 2 2 0 40 292.463 0 ↓

Analogs

3996018
3996018
5855431
5855431
6482664
6482664
22062280
22062280
34019293
34019293

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Popular Name: 2-Methoxyestradiol 2-Methoxyestradiol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 4700 0.34 Binding ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 4700 0.34 Binding ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4700 0.34 Binding ≤ 10μM
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 3100 0.35 Functional ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 3100 0.35 Functional ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 5300 0.34 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 900 0.38 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 842 0.39 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 2650 0.35 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 867 0.39 Functional ≤ 10μM
Z81057-2-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 4), Other Other 840 0.39 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 500 0.40 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 1000 0.38 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 608 0.40 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 790 0.39 Functional ≤ 10μM
Z81057-2-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 5), Other Other 840 0.39 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q862F3_BOVIN Q862F3 Tubulin Alpha Chain, Bovin 4700 0.34 Binding ≤ 10μM
Q862L2_BOVIN Q862L2 Tubulin Alpha-1 Chain, Bovin 4700 0.34 Binding ≤ 10μM
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 2900 0.35 Binding ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 586 0.40 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 3400 0.35 Functional ≤ 10μM
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 523 0.40 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 500 0.40 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 2390 0.36 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 1000 0.38 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 1000 0.38 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 2650 0.35 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 2268 0.36 Functional ≤ 10μM
Q862F3_BOVIN Q862F3 Tubulin Alpha Chain, Bovin 1400 0.37 Functional ≤ 10μM
Q862L2_BOVIN Q862L2 Tubulin Alpha-1 Chain, Bovin 3100 0.35 Functional ≤ 10μM
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 1400 0.37 Functional ≤ 10μM
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 840 0.39 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
Ref Reference (pH 7) 3.25 4.79 -6.89 2 3 0 50 302.414 1 ↓

Analogs

4556638
4556638

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Popular Name: 16-Ketoestradiol 16-Ketoestradiol

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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) 2.33 -2.73 -7.53 2 3 0 57 286.371 0 ↓

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