UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[3-(hydroxycarbamoyl)tetrahydropyran-4-yl]-4-[(2-methyl-4-quinolyl)methoxy]benzamide N-[3-(hydroxycarbamoyl)tetrahydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA17-1-E ADAM17 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
MMP10-1-E Matrix Metalloproteinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.31 Binding ≤ 10μM
MMP12-1-E Macrophage Metalloelastase (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.31 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.31 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.31 Binding ≤ 10μM
Z102213-1-O Blood (cluster #1 Of 2), Other Other 130 0.30 Functional ≤ 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) 2.72 -3.53 -24.34 3 8 0 109 435.48 6 ↓
Hi High (pH 8-9.5) 2.91 -2.96 -59.34 2 8 -1 116 434.472 6 ↓

Analogs

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Popular Name: N-[(3R,4R)-3-(hydroxycarbamoyl)tetrahydropyran-4-yl]-4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl N-[(3R,4R)-3-(hydroxycarbamoyl)t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA17-1-E ADAM17 (cluster #1 Of 2), Eukaryotic Eukaryotes 130 0.29 Binding ≤ 10μM
ATS4-1-E ADAMTS4 (cluster #1 Of 1), Eukaryotic Eukaryotes 6700 0.22 Binding ≤ 10μM
ATS5-1-E ADAMTS5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.24 Binding ≤ 10μM
MMP12-1-E Macrophage Metalloelastase (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.22 Binding ≤ 10μM
Z102213-1-O Blood (cluster #1 Of 2), Other Other 232 0.28 Functional ≤ 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) 2.55 6.11 -22.99 3 8 0 105 462.428 6 ↓

Parameters Provided:

annotation.name = ADA17_PIG
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'ADA17\\_PIG' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=ADA17_PIG&filter.purchasability=purchasable

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