UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-2-[(5-isoxazol-3-yl-2-thienyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carbohydroxamic (3R)-2-[(5-isoxazol-3-yl-2-thien…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 50 0.38 Binding ≤ 10μM
MMP8-1-E Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
MMP8-1-E Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 50 0.38 Binding ≤ 1μM
MMP8_HUMAN P22894 Matrix Metalloproteinase 8, Human 8 0.42 Binding ≤ 1μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 50 0.38 Binding ≤ 10μM
MMP8_HUMAN P22894 Matrix Metalloproteinase 8, Human 8 0.42 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) 1.65 4.28 -23.76 2 8 0 113 405.457 4 ↓
Hi High (pH 8-9.5) 1.83 2.85 -50.98 1 8 -1 119 404.449 4 ↓
Hi High (pH 8-9.5) 1.65 5.47 -60.21 1 8 -1 116 404.449 4 ↓

Analogs

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Popular Name: 2-[(3R)-2-[(5-isoxazol-3-yl-2-thienyl)sulfonyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxo-acetic 2-[(3R)-2-[(5-isoxazol-3-yl-2-th…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
MMP8-4-E Matrix Metalloproteinase 8 (cluster #4 Of 4), Eukaryotic Eukaryotes 600 0.31 Binding ≤ 10μM
MMP8-4-E Matrix Metalloproteinase 8 (cluster #4 Of 4), Eukaryotic Eukaryotes 600 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP8_HUMAN P22894 Matrix Metalloproteinase 8, Human 600 0.31 Binding ≤ 1μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 2000 0.28 Binding ≤ 10μM
MMP8_HUMAN P22894 Matrix Metalloproteinase 8, Human 600 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) 1.27 8.07 -50.58 0 8 -1 121 417.444 5 ↓

Parameters Provided:

ring.id = 228308
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 = 228308 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=228308&filter.purchasability=annotated

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