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Popular Name: (2S)-N-[(1S)-1-cyano-2-phenyl-ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(4-pyridyl)p (2S)-N-[(1S)-1-cyano-2-phenyl-et…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 54 0.24 Binding ≤ 10μM
CATF-1-E Cathepsin F (cluster #1 Of 1), Eukaryotic Eukaryotes 51 0.24 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 436 0.21 Binding ≤ 10μM
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATB_HUMAN P07858 Cathepsin B, Human 54 0.24 Binding ≤ 1μM
CATF_HUMAN Q9UBX1 Cathepsin F, Human 51 0.24 Binding ≤ 1μM
CATL1_HUMAN P07711 Cathepsin L, Human 436 0.21 Binding ≤ 1μM
CYSP_TRYCR P25779 Cruzipain, Trycr 8 0.26 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 54 0.24 Binding ≤ 10μM
CATF_HUMAN Q9UBX1 Cathepsin F, Human 51 0.24 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 436 0.21 Binding ≤ 10μM
CYSP_TRYCR P25779 Cruzipain, Trycr 8 0.26 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) 6.95 16.91 -15.36 2 5 0 78 588.649 12 ↓
Hi High (pH 8-9.5) 7.14 14.45 -38.59 1 5 -1 84 587.641 12 ↓
Lo Low (pH 4.5-6) 6.95 16.78 -47.06 3 5 1 79 589.657 12 ↓

Parameters Provided:

ring.id = 370016
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 = 370016 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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