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Analogs

38412187
38412187

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 ↓

Parameters Provided:

ring.id = 168938
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 = 168938 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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