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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
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Analogs

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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)…

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 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 ↓

Parameters Provided:

ring.id = 168943
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 = 168943 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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