UCSF
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Analogs

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Popular Name: 1-methyl-6-[4-[2-(3-oxopiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-car 1-methyl-6-[4-[2-(3-oxopiperazin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 1175 0.26 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATS_HUMAN P25774 Cathepsin S, Human 7.8 0.35 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 1175 0.26 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 7.8 0.35 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) 2.67 6.31 -28.04 1 8 0 96 444.417 6 ↓
Mid Mid (pH 6-8) 2.67 8.63 -68.81 2 8 1 97 445.425 6 ↓

Parameters Provided:

ring.id = 188197
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 = 188197 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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