UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1548704
1548704

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Popular Name: 6-[[(2S)-4-(5-fluoro-2-methoxy-phenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-4-methyl- 6-[[(2S)-4-(5-fluoro-2-methoxy-p…

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Activity (Go SEA)

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 1000 0.25 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.25 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 16 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 1000 0.25 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 10 0.34 Binding ≤ 1μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1000 0.25 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 15.8489319 0.33 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 1000 0.25 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 10 0.34 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1000 0.25 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 15.8489319 0.33 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) 4.88 8.97 -20.96 2 6 0 85 468.447 8 ↓

Analogs

1548704
1548704

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(2R)-4-(5-fluoro-2-methoxy-phenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-4-methyl- 6-[[(2R)-4-(5-fluoro-2-methoxy-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 1000 0.25 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.25 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 16 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 1000 0.25 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 10 0.34 Binding ≤ 1μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1000 0.25 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 15.8489319 0.33 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 1000 0.25 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 10 0.34 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1000 0.25 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 15.8489319 0.33 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) 4.88 8.89 -20.76 2 6 0 85 468.447 8 ↓

Parameters Provided:

ring.id = 14253
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 = 14253 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=14253&filter.purchasability=annotated

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