UCSF
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Analogs

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Popular Name: (3S,3aR)-2-(3-chloro-4-cyano-phenyl)-3-(4-fluorophenyl)-3a,5-dihydro-3H-isochromeno[4,3-c]pyrazole-7 (3S,3aR)-2-(3-chloro-4-cyano-phe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 849 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 849 0.27 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) 5.16 12.81 -53.28 0 6 -1 89 446.845 3 ↓

Analogs

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Popular Name: (3R,3aS)-2-(3-chloro-4-cyano-phenyl)-3-cyclopentyl-3a,5-dihydro-3H-isochromeno[4,3-c]pyrazole-7-carb (3R,3aS)-2-(3-chloro-4-cyano-phe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 146 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 146 0.32 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) 5.18 12.12 -48.03 0 6 -1 89 420.876 3 ↓

Analogs

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Popular Name: (3S,3aR)-2-(4-cyano-3-methyl-phenyl)-3-cyclopentyl-3a,5-dihydro-3H-isochromeno[4,3-c]pyrazole-7-carb (3S,3aR)-2-(4-cyano-3-methyl-phe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 26 0.35 Functional ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1880 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 26 0.35 Functional ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 1880 0.27 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 12.21 -49.5 0 6 -1 89 400.458 3 ↓

Parameters Provided:

ring.id = 192311
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 = 192311 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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