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Analogs

38412187
38412187

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Popular Name: (1R,2E,3aS,3bS,5aR,9aS,9bR,11aR)-2-[(3-fluorophenyl)methylene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3 (1R,2E,3aS,3bS,5aR,9aS,9bR,11aR)…

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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 27 0.35 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 29 0.35 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 12 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 27 0.35 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 29 0.35 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 27 0.35 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 29 0.35 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 12 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) 5.09 10.05 -12.7 1 3 0 41 409.545 1 ↓

Analogs

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Popular Name: (1R,2E,3aS,3bS,5aR,9aS,9bR,11aS)-2-[(3,5-difluorophenyl)methylene]-1-hydroxy-6,9a,11a-trimethyl-1,3, (1R,2E,3aS,3bS,5aR,9aS,9bR,11aS)…

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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 41 0.33 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 46 0.33 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 8 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 41 0.33 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 46 0.33 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 41 0.33 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 46 0.33 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 8 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) 5.21 10.08 -10.28 1 3 0 41 427.535 1 ↓

Analogs

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Popular Name: (1R,2E,3aS,3bS,5aR,9aS,9bR,11aR)-2-benzylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,1 (1R,2E,3aS,3bS,5aR,9aS,9bR,11aR)…

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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 116 0.33 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 225 0.32 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 26 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 116 0.33 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 225 0.32 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 116 0.33 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 225 0.32 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 26 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) 4.95 9.98 -11.65 1 3 0 41 391.555 1 ↓

Analogs

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Popular Name: (1R,2E,3aS,3bS,5aR,9aS,9bR,11aR)-2-ethylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11 (1R,2E,3aS,3bS,5aR,9aS,9bR,11aR)…

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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 35 0.43 Binding ≤ 10μM
KCNH2-4-E HERG (cluster #4 Of 5), Eukaryotic Eukaryotes 8050 0.30 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 17 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 35 0.43 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 35 0.43 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 8050 0.30 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 17 0.45 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.50 7.24 -9.97 1 3 0 41 329.484 0 ↓

Analogs

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Popular Name: (1R,2E,3aS,3bS,5aR,9aS,9bR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2-(2-pyridylmethylene)-1,3,3a,3b,4,5,5 (1R,2E,3aS,3bS,5aR,9aS,9bR,11aR)…

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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 292 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 292 0.32 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 292 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) 3.60 8.99 -13.52 1 4 0 53 392.543 1 ↓
Lo Low (pH 4.5-6) 3.60 9.15 -33.03 2 4 1 55 393.551 1 ↓

Analogs

38411859
38411859

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Popular Name: (1R,2E,3aS,3bS,5aR,9aS,9bR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2-(4-pyridylmethylene)-1,3,3a,3b,4,5,5 (1R,2E,3aS,3bS,5aR,9aS,9bR,11aR)…

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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 129 0.33 Binding ≤ 10μM
KCNH2-4-E HERG (cluster #4 Of 5), Eukaryotic Eukaryotes 320 0.31 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 138 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 129 0.33 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 320 0.31 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 129 0.33 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 320 0.31 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 138 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) 3.66 8.12 -13.71 1 4 0 53 392.543 1 ↓
Mid Mid (pH 6-8) 3.66 8.58 -36.32 2 4 1 55 393.551 1 ↓

Analogs

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Popular Name: (1R,2E,3aS,3bS,5aR,9aS,9bR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2-(3-pyridylmethylene)-1,3,3a,3b,4,5,5 (1R,2E,3aS,3bS,5aR,9aS,9bR,11aR)…

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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 62 0.35 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 3600 0.26 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 62 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 62 0.35 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 62 0.35 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 3600 0.26 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 62 0.35 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) 3.54 8.11 -13.05 1 4 0 53 392.543 1 ↓
Lo Low (pH 4.5-6) 3.54 8.57 -37.12 2 4 1 55 393.551 1 ↓

Analogs

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Popular Name: (1R,2E,3aS,3bS,5aR,9aS,9bR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2-(pyrimidin-5-ylmethylene)-1,3,3a,3b, (1R,2E,3aS,3bS,5aR,9aS,9bR,11aR)…

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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 59 0.35 Binding ≤ 10μM
KCNH2-4-E HERG (cluster #4 Of 5), Eukaryotic Eukaryotes 9400 0.24 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 17 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 59 0.35 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 59 0.35 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 9400 0.24 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 17 0.38 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) 2.66 7.89 -14.76 1 5 0 66 393.531 1 ↓

Analogs

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Popular Name: (1R,2E,3aR,3bS,5aR,9aS,9bR,11aR)-2-[(2-cyclopropylpyrimidin-5-yl)methylene]-1-hydroxy-6,9a,11a-trime (1R,2E,3aR,3bS,5aR,9aS,9bR,11aR)…

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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 9.54 -14.59 1 5 0 66 433.596 2 ↓

Analogs

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Popular Name: (1R,2E,3aS,3bS,5aR,9aS,9bR,11aS)-1-hydroxy-2-[(2-methoxypyrimidin-5-yl)methylene]-6,9a,11a-trimethyl (1R,2E,3aS,3bS,5aR,9aS,9bR,11aS)…

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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 11 0.36 Binding ≤ 10μM
KCNH2-4-E HERG (cluster #4 Of 5), Eukaryotic Eukaryotes 7900 0.23 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 11 0.36 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 11 0.36 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 7900 0.23 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 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) 3.04 4.61 -14.23 1 6 0 76 423.557 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2E,3aS,3bS,5aR,9aS,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-[[2-(methylamino)pyrimidin-5-yl]meth (1R,2E,3aS,3bS,5aR,9aS,9bR,11aS)…

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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 31 0.34 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 31 0.34 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 31 0.34 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 5 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) 3.26 8.42 -13 2 6 0 78 422.573 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2E,3aR,3bS,5aR,9aS,9bR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2-[[2-(2-pyridyl)pyrimidin-5-yl]methyl (1R,2E,3aR,3bS,5aR,9aS,9bR,11aR)…

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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 715 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 715 0.25 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 715 0.25 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 9.31 -19.13 1 6 0 79 470.617 2 ↓

Analogs

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Popular Name: (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-[[2-(2-pyridyl)pyrimidin-5-yl]methyl (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)…

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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) 3.63 9.44 -18.95 1 6 0 79 470.617 2 ↓

Parameters Provided:

ring.id = 168939
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 = 168939 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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