UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(o-tolyl)ethynyl]-2-thienyl]sulfonylamino]propanoic (2R)-3-(1H-indol-3-yl)-2-[[5-[2-…

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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 81 0.31 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 1700 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 81 0.31 Binding ≤ 1μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 1700 0.25 Binding ≤ 10μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 81 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) 2.75 10.95 -59.8 2 6 -1 102 463.56 6 ↓

Analogs

579000
579000

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Popular Name: (2R)-2-[[5-[2-(4-ethylphenyl)ethynyl]-2-thienyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic (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 2 0.37 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 7.3 0.35 Binding ≤ 1μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 1.5 0.37 Binding ≤ 1μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 7.3 0.35 Binding ≤ 10μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 1.5 0.37 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) 3.27 11.81 -59.64 2 6 -1 102 477.587 7 ↓

Analogs

579000
579000

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Popular Name: (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]-2-thienyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic (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
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.34 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 2700 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 4.4 0.33 Binding ≤ 1μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 2700 0.22 Binding ≤ 10μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 4.4 0.33 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) 4.22 13.38 -59.2 2 6 -1 102 505.641 9 ↓

Analogs

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Popular Name: (2R)-2-[[5-[2-(4-butoxyphenyl)ethynyl]-2-thienyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic (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 4 0.33 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 3.9 0.33 Binding ≤ 1μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 2000 0.22 Binding ≤ 10μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 3.9 0.33 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) 3.85 12.2 -59.74 2 7 -1 111 521.64 10 ↓

Parameters Provided:

ring.id = 228196
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 = 228196 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=228196&filter.purchasability=annotated

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