UCSF
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Analogs

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Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-benzyl-2-pyridyl)vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahyd (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3681 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 3681 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) 5.36 15.43 -9.74 0 3 0 39 401.55 4 ↓
Lo Low (pH 4.5-6) 5.36 15.65 -46.2 1 3 1 40 402.558 4 ↓

Parameters Provided:

ring.id = 221934
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 = 221934 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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