UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26238
26238
589572
589572
3993958
3993958

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Popular Name: (2R)-2-[[5-[2-(4-ethylphenyl)ethynyl]-2-thienyl]sulfonylamino]-3-methyl-butanoic (2R)-2-[[5-[2-(4-ethylphenyl)eth…

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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 5 0.45 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 4.4 0.45 Binding ≤ 1μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 4.8 0.45 Binding ≤ 1μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 4.4 0.45 Binding ≤ 10μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 4.8 0.45 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) 2.43 9.34 -55.19 1 5 -1 86 390.506 6 ↓

Analogs

3993958
3993958

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Popular Name: (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]-2-thienyl]sulfonylamino]-3-methyl-butanoic (2R)-2-[[5-[2-(4-butylphenyl)eth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP2-2-E 72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 210 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 210 0.33 Binding ≤ 1μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 5.4 0.41 Binding ≤ 1μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 210 0.33 Binding ≤ 10μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 5.4 0.41 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) 3.38 10.84 -54.22 1 5 -1 86 418.56 8 ↓

Analogs

3993958
3993958

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Popular Name: (2R)-2-[[5-[2-(4-butoxyphenyl)ethynyl]-2-thienyl]sulfonylamino]-3-methyl-butanoic (2R)-2-[[5-[2-(4-butoxyphenyl)et…

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Activity (Go SEA)

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 5 0.40 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 210 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 210 0.32 Binding ≤ 1μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 4.7 0.40 Binding ≤ 1μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 210 0.32 Binding ≤ 10μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 4.7 0.40 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) 3.01 9.66 -54.84 1 6 -1 96 434.559 9 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.96 8.47 -9.71 1 3 0 38 271.341 4 ↓

Parameters Provided:

ring.id = 228197
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 = 228197 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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