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Analogs

40897924
40897924

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Popular Name: N-[(3S,5R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-(hydroxycarbamoyl)pyrrolidin-3-yl]pyridine- N-[(3S,5R)-1-[(E)-3-(3,4-dimetho…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 9 0.35 Binding ≤ 1μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 5600 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) 0.14 3.19 -29.15 3 10 0 130 440.456 7 ↓
Hi High (pH 8-9.5) 0.14 4.41 -71.49 2 10 -1 133 439.448 7 ↓

Parameters Provided:

ring.id = 168090
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 = 168090 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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