UCSF
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Analogs

3935277
3935277

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Popular Name: (2S)-N-[(1S)-2-[[(1S,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]amino]-1-ethoxy-2-oxo- (2S)-N-[(1S)-2-[[(1S,2R,3S)-1-(c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.25 Binding ≤ 10μM
RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATD_BOVIN P80209 Cathepsin D, Bovin 14 0.25 Binding ≤ 1μM
RENI_HUMAN P00797 Renin, Human 0.25 0.31 Binding ≤ 1μM
CATD_BOVIN P80209 Cathepsin D, Bovin 14 0.25 Binding ≤ 10μM
RENI_HUMAN P00797 Renin, Human 0.25 0.31 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) 2.75 1.67 -18.47 5 12 0 167 640.844 17 ↓

Parameters Provided:

ring.id = 235190
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 = 235190 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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