UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3918428
3918428
11680893
11680893
11680896
11680896

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Popular Name: Lasofoxifene Lasofoxifene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 270 0.30 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 270 0.30 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) 6.07 0.19 -36.52 2 3 1 33 414.569 6 ↓

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

602228
602228
34537110
34537110

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Popular Name: Raloxifene hydrochloride Raloxifene hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2B-4-E Serotonin 2b (5-HT2b) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 69 0.29 Binding ≤ 10μM
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 7 0.34 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.33 Binding ≤ 10μM
PLD1-1-E Phospholipase D1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8500 0.21 Binding ≤ 10μM
PLD2-1-E Phospholipase D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.23 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 38 0.31 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.35 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.34 Functional ≤ 10μM
ADO-1-E Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic Eukaryotes 1100 0.25 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 9900 0.21 ADME/T ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 66 0.30 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.23 Functional ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 10000 0.21 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 2000 0.23 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5 0.34 Functional ≤ 10μM
Z80561-1-O U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other Other 3 0.35 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 4 0.35 Functional ≤ 10μM
Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 23 0.31 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) 6.22 10.88 -44.71 3 5 1 71 474.602 7 ↓
Hi High (pH 8-9.5) 6.22 8.67 -11.05 2 5 0 70 473.594 7 ↓

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

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

16968675
16968675

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Popular Name: Norethindrone Norethindrone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2 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) 3.07 8.05 -6.86 1 2 0 37 298.426 0 ↓

Analogs

34553898
34553898

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Popular Name: 7-Bromo-2-(3-fluoro-4-hydroxyphenyl)benzo[d]oxazol-5-ol 7-Bromo-2-(3-fluoro-4-hydroxyphe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 199 0.49 Binding ≤ 10μM
ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 3 0.63 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) 3.75 0.25 -8.83 2 4 0 66 324.105 1 ↓

Analogs

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Popular Name: DNC005228 DNC005228

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 132 0.54 Binding ≤ 10μM
ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 2 0.68 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) 3.40 -5.28 -8.54 2 4 0 66 306.115 1 ↓

Analogs

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Popular Name: USAN) USAN)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 41 0.32 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 41 0.32 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 30 0.33 Binding ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 232 0.29 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) 6.13 2.15 -38.04 1 3 1 22 426.58 7 ↓

Analogs

11680896
11680896
537882
537882
3918428
3918428

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Popular Name: Lasofoxifene Lasofoxifene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.38 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 10 0.36 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.36 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 24 0.34 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 2 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) 6.07 0.28 -36.71 2 3 1 34 414.569 6 ↓

Analogs

11680893
11680893
11680896
11680896
537882
537882

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Popular Name: LASOFOXIFENE LASOFOXIFENE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.38 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 11 0.36 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 24 0.34 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 24 0.34 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.39 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.39 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 0 0.00 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 2 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) 6.07 0.19 -37.23 2 3 1 33 414.569 6 ↓

Analogs

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Popular Name: 1-[2-[4-[(1R,2S)-6-methoxy-2-phenyl-tetralin-1-yl]phenoxy]ethyl]pyrrolidine 1-[2-[4-[(1R,2S)-6-methoxy-2-phe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 132 0.30 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 132 0.30 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) 6.60 15.22 -36.57 1 3 1 23 428.596 7 ↓

Analogs

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Popular Name: 1-[2-[4-[(1S,2S)-6-methoxy-2-phenyl-tetralin-1-yl]phenoxy]ethyl]pyrrolidine 1-[2-[4-[(1S,2S)-6-methoxy-2-phe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 132 0.30 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 132 0.30 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) 6.60 15.74 -36.21 1 3 1 23 428.596 7 ↓

Analogs

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Popular Name: 1-[2-[4-[(1R,2R)-6-methoxy-2-phenyl-tetralin-1-yl]phenoxy]ethyl]pyrrolidine 1-[2-[4-[(1R,2R)-6-methoxy-2-phe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 132 0.30 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 132 0.30 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) 6.60 15.75 -36.22 1 3 1 23 428.596 7 ↓

Analogs

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Popular Name: 1-[2-[4-[(1S,2R)-6-methoxy-2-phenyl-tetralin-1-yl]phenoxy]ethyl]pyrrolidine 1-[2-[4-[(1S,2R)-6-methoxy-2-phe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 132 0.30 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 132 0.30 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) 6.60 15.22 -35.98 1 3 1 23 428.596 7 ↓

Analogs

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Popular Name: ERB 041 ERB 041

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 746 0.43 Binding ≤ 10μM
ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 5 0.58 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 0.73 -10.67 2 4 0 66 271.247 2 ↓
Ref Reference (pH 7) 3.16 2.74 -32.2 2 4 0 66 271.247 1 ↓
Hi High (pH 8-9.5) 3.62 1.49 -45.39 1 4 -1 69 270.239 2 ↓

Analogs

1530090
1530090
1530689
1530689
1530690
1530690
8602413
8602413
44699472
44699472

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Popular Name: (Z)-4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol (Z)-4-(1-(4-(2-(Dimethylamino)et…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERR3-1-E Estrogen-related Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.38 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 6 0.40 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 32 0.36 Binding ≤ 10μM
PLD1-1-E Phospholipase D1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.26 Binding ≤ 10μM
PLD2-1-E Phospholipase D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.36 Binding ≤ 10μM
ERR3-1-E Estrogen-related Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.37 Functional ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.39 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.39 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 8000 0.25 Functional ≤ 10μM
Z80296-1-O MVLN (cluster #1 Of 1), Other Other 3 0.41 Functional ≤ 10μM
Z80561-1-O U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other Other 2 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) 5.59 12.96 -37.36 2 3 1 34 388.531 8 ↓

Analogs

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Popular Name: Hexestrol Hexestrol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 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) 5.25 6 -6.19 2 2 0 40 270.372 5 ↓

Analogs

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Popular Name: Hexestrol Hexestrol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 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) 5.25 5.95 -5.69 2 2 0 40 270.372 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Hexestrol Hexestrol

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Vendors

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 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) 5.25 5.42 -5.73 2 2 0 40 270.372 5 ↓

Parameters Provided:

annotation.name = ESR1_RAT
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'ESR1\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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