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Popular Name: (2S)-4-(2-amino-4-methyl-thiazol-5-yl)sulfonyl-1-(4-methoxyphenyl)sulfonyl-piperazine-2-carbohydroxa (2S)-4-(2-amino-4-methyl-thiazol…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP1-1-E Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 31 0.34 Binding ≤ 10μM
MMP13-3-E Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 1283 0.27 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 2 0.39 Binding ≤ 1μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 2.5 0.39 Binding ≤ 1μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 2.1 0.39 Binding ≤ 1μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 31 0.34 Binding ≤ 1μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 2 0.39 Binding ≤ 10μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 2.5 0.39 Binding ≤ 10μM
MMP7_HUMAN P09237 Matrix Metalloproteinase 7, Human 1283 0.27 Binding ≤ 10μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 2.1 0.39 Binding ≤ 10μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 31 0.34 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) -0.07 -2.46 -25.13 4 12 0 172 491.573 6 ↓
Hi High (pH 8-9.5) 0.12 -3.56 -59.94 3 12 -1 179 490.565 6 ↓
Hi High (pH 8-9.5) -0.07 -1.25 -67.81 3 12 -1 175 490.565 6 ↓

Parameters Provided:

ring.id = 55485
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 = 55485 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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