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Popular Name: N-[(1R)-1-[(3aR,6aR)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c]isoxazole-1-carbonyl]-3-methy N-[(1R)-1-[(3aR,6aR)-4-benzoyl-6…

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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 40 0.29 Binding ≤ 10μM
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 2500 0.22 Binding ≤ 10μM
LMCPB-1-E Cysteine Proteinase B (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 40.1 0.29 Binding ≤ 1μM
LMCPB_LEIME P36400 Cysteine Proteinase B, Leime 1000 0.23 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 40.1 0.29 Binding ≤ 10μM
CYSP_TRYCR P25779 Cruzipain, Trycr 2500 0.22 Binding ≤ 10μM
LMCPB_LEIME P36400 Cysteine Proteinase B, Leime 1000 0.23 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) 1.64 9.34 -14.01 1 9 0 99 492.576 7 ↓

Parameters Provided:

ring.id = 164968
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 = 164968 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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