UCSF
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Analogs

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

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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) 2.14 4.85 -20.11 2 7 0 100 415.496 4 ↓
Hi High (pH 8-9.5) 2.14 6.06 -66.9 1 7 -1 102 414.488 4 ↓
Lo Low (pH 4.5-6) 2.14 5.15 -45.65 3 7 1 101 416.504 4 ↓

Analogs

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

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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 90 0.34 Binding ≤ 10μM
MMP8-4-E Matrix Metalloproteinase 8 (cluster #4 Of 4), Eukaryotic Eukaryotes 90 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP8_HUMAN P22894 Matrix Metalloproteinase 8, Human 90 0.34 Binding ≤ 1μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 2000 0.28 Binding ≤ 10μM
MMP8_HUMAN P22894 Matrix Metalloproteinase 8, Human 90 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) 1.77 9.32 -54.12 0 7 -1 107 427.483 5 ↓

Parameters Provided:

ring.id = 228291
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 = 228291 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=228291&filter.purchasability=annotated

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