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Popular Name: (2S)-N-[(1S)-1-cyano-3-phenyl-propyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfo (2S)-N-[(1S)-1-cyano-3-phenyl-pr…

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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 397 0.21 Binding ≤ 10μM
CATF-1-E Cathepsin F (cluster #1 Of 1), Eukaryotic Eukaryotes 3242 0.18 Binding ≤ 10μM
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 510 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATB_HUMAN P07858 Cathepsin B, Human 397 0.21 Binding ≤ 1μM
CYSP_TRYCR P25779 Cruzipain, Trycr 510 0.21 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 397 0.21 Binding ≤ 10μM
CATF_HUMAN Q9UBX1 Cathepsin F, Human 3242 0.18 Binding ≤ 10μM
CYSP_TRYCR P25779 Cruzipain, Trycr 510 0.21 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) 5.84 13.57 -21.61 2 6 0 99 603.682 13 ↓
Hi High (pH 8-9.5) 6.02 11.2 -44.31 1 6 -1 105 602.674 13 ↓

Parameters Provided:

ring.id = 370185
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 = 370185 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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