UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-oc [2-[(8S,9S,10R,11S,13S,14S,16R,1…

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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) 2.77 7.92 -14.81 2 6 0 101 416.514 4 ↓

Analogs

8036054
8036054

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Popular Name: BRD-A59943784-001-01-8 BRD-A59943784-001-01-8

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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) 2.99 7.27 -21.05 2 5 0 92 500.579 6 ↓

Analogs

8036054
8036054

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A59943784-001-01-8 BRD-A59943784-001-01-8

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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) 2.99 7.38 -20.46 2 5 0 92 500.579 6 ↓

Analogs

8036054
8036054

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A59943784-001-01-8 BRD-A59943784-001-01-8

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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) 2.99 8.01 -22.19 2 5 0 92 500.579 6 ↓

Analogs

8036054
8036054

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A59943784-001-01-8 BRD-A59943784-001-01-8

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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) 2.99 7.25 -22.74 2 5 0 92 500.579 6 ↓

Analogs

36159590
36159590
36159593
36159593
36159597
36159597
38432300
38432300
43279037
43279037

Draw Identity 99% 90% 80% 70%

Popular Name: O5-[(8R,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O5-[(8R,9R,10S,11S,13S,14S,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 9.68 0.30 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 9.68 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) 3.78 12.98 -22.22 1 7 0 107 553.067 10 ↓

Analogs

36159593
36159593
36159597
36159597
38432300
38432300
43279037
43279037
43279039
43279039

Draw Identity 99% 90% 80% 70%

Popular Name: O5-[(8R,9R,10S,11S,13S,14R,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O5-[(8R,9R,10S,11S,13S,14R,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 9.68 0.30 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 9.68 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) 3.78 13.4 -21.16 1 7 0 107 553.067 10 ↓

Analogs

36159597
36159597
38432300
38432300
43279037
43279037
43279039
43279039
43279041
43279041

Draw Identity 99% 90% 80% 70%

Popular Name: O5-[(8R,9R,10S,11S,13R,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O5-[(8R,9R,10S,11S,13R,14S,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 9.68 0.30 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 9.68 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) 3.78 13.57 -19.8 1 7 0 107 553.067 10 ↓

Analogs

38432300
38432300
43279037
43279037
43279039
43279039
43279041
43279041
43279043
43279043

Draw Identity 99% 90% 80% 70%

Popular Name: O5-[(8R,9R,10S,11S,13R,14R,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O5-[(8R,9R,10S,11S,13R,14R,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 9.68 0.30 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 9.68 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) 3.78 12.3 -22.59 1 7 0 107 553.067 10 ↓

Analogs

36159607
36159607
36159612
36159612
36159616
36159616
36159621
36159621
36159625
36159625

Draw Identity 99% 90% 80% 70%

Popular Name: O1-[(8S,9R,10S,11S,13S,14R,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O1-[(8S,9R,10S,11S,13S,14R,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 5.18 0.32 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 5.18 0.32 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) 2.89 11.41 -17.47 1 7 0 107 525.013 8 ↓

Analogs

36159612
36159612
36159616
36159616
36159621
36159621
36159625
36159625
36159629
36159629

Draw Identity 99% 90% 80% 70%

Popular Name: O1-[(8R,9R,10S,11S,13S,14R,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O1-[(8R,9R,10S,11S,13S,14R,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 5.18 0.32 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 5.18 0.32 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) 2.89 11.72 -15.26 1 7 0 107 525.013 8 ↓

Analogs

36159616
36159616
36159621
36159621
36159625
36159625
36159629
36159629
43278823
43278823

Draw Identity 99% 90% 80% 70%

Popular Name: O1-[(8R,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O1-[(8R,9R,10S,11S,13S,14S,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 5.18 0.32 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 5.18 0.32 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) 2.89 11.31 -14.82 1 7 0 107 525.013 8 ↓

Analogs

3924561
3924561

Draw Identity 99% 90% 80% 70%

Popular Name: O1-[(8S,9R,10S,11S,13S,14R,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O1-[(8S,9R,10S,11S,13S,14R,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 12.1 0.29 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 12.1 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) 3.63 13.04 -17.12 1 7 0 107 553.067 9 ↓

Analogs

3924561
3924561

Draw Identity 99% 90% 80% 70%

Popular Name: O1-[(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O1-[(8S,9R,10S,11S,13S,14S,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 12.1 0.29 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 12.1 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) 3.63 13.24 -16.24 1 7 0 107 553.067 9 ↓

Analogs

3924561
3924561

Draw Identity 99% 90% 80% 70%

Popular Name: O1-[(8R,9R,10S,11S,13S,14R,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O1-[(8R,9R,10S,11S,13S,14R,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 12.1 0.29 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 12.1 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) 3.63 13.35 -14.94 1 7 0 107 553.067 9 ↓

Analogs

3924561
3924561

Draw Identity 99% 90% 80% 70%

Popular Name: O1-[(8R,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo O1-[(8R,9R,10S,11S,13S,14S,16S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 12.1 0.29 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 12.1 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) 3.63 12.94 -14.46 1 7 0 107 553.067 9 ↓

Analogs

1322099
1322099
3830285
3830285

Draw Identity 99% 90% 80% 70%

Popular Name: Betamethasone Betamethasone

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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) 2.06 3.19 -12.39 3 5 0 95 392.467 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[2-[(8R,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11, 1-[2-[2-[(8R,9R,10S,11S,13S,14S,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 15 0.29 Binding ≤ 10μM
Z81247-3-O HeLa (Cervical Adenocarcinoma Cells) (cluster #3 Of 3), Other Other 350 0.24 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 15 0.29 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 15 0.29 Binding ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 350 0.24 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) 3.63 9.39 -25.1 4 6 0 99 566.805 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[2-[2-[(8R,9S,10S,11R,13S,14R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8, N-[2-[2-[2-[(8R,9S,10S,11R,13S,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.28 Binding ≤ 10μM
Z81247-3-O HeLa (Cervical Adenocarcinoma Cells) (cluster #3 Of 3), Other Other 290 0.23 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 9.8 0.28 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 9.8 0.28 Binding ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 290 0.23 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) 1.66 7.6 -29.4 5 8 0 128 595.803 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10S,11S,13S,14S,16S,17R)-17-acetoxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12, (8S,9R,10S,11S,13S,14S,16S,17R)-…

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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) 2.79 9.95 -55.59 1 6 -1 104 419.469 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,10R,11S,13R,14S,17R)-1-ethyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12, (8S,9S,10R,11S,13R,14S,17R)-1-et…

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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) 2.41 4.81 -13.07 3 5 0 95 388.504 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,10S,11S,13R,14S,17R)-1-ethyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12, (8S,9S,10S,11S,13R,14S,17R)-1-et…

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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) 2.41 4.74 -11.76 3 5 0 95 388.504 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10R,11S,13R,14S,17R)-1-ethyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12, (8S,9R,10R,11S,13R,14S,17R)-1-et…

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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) 2.41 3.56 -15.16 3 5 0 95 388.504 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10S,11S,13R,14S,17R)-1-ethyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12, (8S,9R,10S,11S,13R,14S,17R)-1-et…

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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) 2.41 3.13 -16.72 3 5 0 95 388.504 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: fluoromethyl fluoromethyl

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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) 4.65 11.82 -15.74 1 7 0 99 528.564 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DIFLORASONE DIACETATE DIFLORASONE DIACETATE

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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) 3.48 10.88 -21.52 1 7 0 107 494.531 6 ↓

Analogs

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Popular Name: DIFLORASONE DIACETATE DIFLORASONE DIACETATE

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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) 3.48 10.82 -16.54 1 7 0 107 494.531 6 ↓

Analogs

16576486
16576486
16576487
16576487
16576489
16576489
39378180
39378180
39378181
39378181

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Popular Name: (8S,9R,10S,13R,14R,17S)-17-[(1R)-2-hydroxy-1-methyl-ethyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17- (8S,9R,10S,13R,14R,17S)-17-[(1R)…

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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) 4.35 8.19 -8.94 1 2 0 37 328.496 2 ↓

Analogs

16576487
16576487
16576489
16576489
39378180
39378180
39378181
39378181
16576484
16576484

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Popular Name: (8S,9R,10S,13R,14R,17S)-17-[(1S)-2-hydroxy-1-methyl-ethyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17- (8S,9R,10S,13R,14R,17S)-17-[(1S)…

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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) 4.35 8.17 -9.12 1 2 0 37 328.496 2 ↓

Analogs

16576489
16576489
39378180
39378180
39378181
39378181
16576484
16576484
16576486
16576486

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Popular Name: (8S,9R,10S,13R,14R,17R)-17-[(1R)-2-hydroxy-1-methyl-ethyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17- (8S,9R,10S,13R,14R,17R)-17-[(1R)…

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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) 4.35 8.17 -8.49 1 2 0 37 328.496 2 ↓

Analogs

39378180
39378180
39378181
39378181
16576484
16576484
16576486
16576486
16576487
16576487

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Popular Name: (8S,9R,10S,13R,14R,17R)-17-[(1S)-2-hydroxy-1-methyl-ethyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17- (8S,9R,10S,13R,14R,17R)-17-[(1S)…

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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) 4.35 8.19 -9.03 1 2 0 37 328.496 2 ↓

Analogs

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Popular Name: PREDNICARBATE PREDNICARBATE

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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) 3.50 11.25 -17.49 1 8 0 116 488.577 9 ↓

Analogs

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Popular Name: PREDNICARBATE PREDNICARBATE

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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) 3.50 11.47 -16.36 1 8 0 116 488.577 9 ↓

Analogs

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Popular Name: PREDNICARBATE PREDNICARBATE

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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) 3.50 11.77 -17.78 1 8 0 116 488.577 9 ↓

Analogs

3927662
3927662
4213353
4213353

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Popular Name: (6S,8S,9R,10S,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8 (6S,8S,9R,10S,11S,13S,14S,16R,17…

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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) 2.35 6.32 -18.4 2 4 0 75 376.468 2 ↓

Analogs

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Popular Name: [2-[(8S,9S,10S,11S,13S,14S,17S)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahyd [2-[(8S,9S,10S,11S,13S,14S,17S)-…

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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) 2.85 7.21 -15.89 2 6 0 101 416.514 4 ↓

Analogs

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Popular Name: [2-[(8S,9S,10S,11R,13S,14S,17S)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahyd [2-[(8S,9S,10S,11R,13S,14S,17S)-…

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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) 2.85 6.9 -20.41 2 6 0 101 416.514 4 ↓

Analogs

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Popular Name: [2-[(6R,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-6,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11 [2-[(6R,8S,9R,10S,11S,13S,14S,16…

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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) 1.84 4.79 -15.05 3 7 0 121 450.503 4 ↓

Analogs

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Popular Name: [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14 [2-[(8S,9R,10S,11S,13S,14S,16S,1…

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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) 3.12 8.24 -15.12 2 6 0 101 448.531 5 ↓

Analogs

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Popular Name: [(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-acetoxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6 [(8S,9R,10S,11S,13S,14S,16S,17R)…

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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) 3.82 11.75 -18.03 1 7 0 107 490.568 7 ↓

Analogs

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Popular Name: 24-methylenecholesta-1,4-dien-3-one 24-methylenecholesta-1,4-dien-3-one

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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) 7.23 15.32 -7.85 0 1 0 17 394.643 5 ↓

Analogs

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Popular Name: (22E)-24nor-cholesta-1,4,22-trien-3-one (22E)-24nor-cholesta-1,4,22-trie…

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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) 5.66 14.43 -7.59 0 1 0 17 366.589 3 ↓

Analogs

38611810
38611810

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Popular Name: [(6S,8R,9R,10S,11S,13S,14S,17R)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-propanoyloxyacety [(6S,8R,9R,10S,11S,13S,14S,17R)-…

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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) 4.28 12.64 -17.84 1 7 0 107 522.585 9 ↓

Analogs

38611810
38611810

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Popular Name: [(6S,8R,9R,10S,11S,13S,14R,17R)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-propanoyloxyacety [(6S,8R,9R,10S,11S,13S,14R,17R)-…

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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) 4.28 13.15 -19.54 1 7 0 107 522.585 9 ↓

Analogs

38611810
38611810

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Popular Name: [(6S,8R,9R,10S,11S,13R,14S,17R)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-propanoyloxyacety [(6S,8R,9R,10S,11S,13R,14S,17R)-…

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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) 4.28 13.29 -14.33 1 7 0 107 522.585 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(6S,8R,9R,10S,11S,13R,14R,17R)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-propanoyloxyacety [(6S,8R,9R,10S,11S,13R,14R,17R)-…

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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) 4.28 11.97 -16.98 1 7 0 107 522.585 9 ↓

Analogs

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Popular Name: [2-oxo-2-[(8R,9R,10S,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12 [2-oxo-2-[(8R,9R,10S,11S,13S,14S…

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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) 1.83 4.57 -17.2 3 7 0 121 432.513 4 ↓

Analogs

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Popular Name: [2-oxo-2-[(8R,9R,10S,11S,13S,14R,16R,17S)-11,16,17-trihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12 [2-oxo-2-[(8R,9R,10S,11S,13S,14R…

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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) 1.83 5.32 -16.59 3 7 0 121 432.513 4 ↓

Analogs

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Popular Name: [2-oxo-2-[(8R,9R,10S,11S,13R,14S,16R,17S)-11,16,17-trihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12 [2-oxo-2-[(8R,9R,10S,11S,13R,14S…

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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) 1.83 4.86 -16.46 3 7 0 121 432.513 4 ↓

Analogs

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Popular Name: [2-oxo-2-[(8R,9R,10S,11S,13R,14R,16R,17S)-11,16,17-trihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12 [2-oxo-2-[(8R,9R,10S,11S,13R,14R…

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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) 1.83 4.69 -18.01 3 7 0 121 432.513 4 ↓

Parameters Provided:

ring.id = 13009
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 13009 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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