UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[1-methyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]pyridine 3-[1-methyl-5-(4-pyridyl)-1,2,4-…

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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) 1.33 5.58 -11.33 0 5 0 57 237.266 2 ↓
Lo Low (pH 4.5-6) 1.33 6.04 -46.78 1 5 1 58 238.274 2 ↓

Analogs

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Popular Name: 2-isobutoxy-5-[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]pyridine 2-isobutoxy-5-[5-(4-pyridyl)-1H-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XDH-1-E Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 24 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
XDH_BOVIN P80457 Xanthine Dehydrogenase, Bovin 24 0.48 Binding ≤ 1μM
XDH_BOVIN P80457 Xanthine Dehydrogenase, Bovin 24 0.48 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) 2.78 5.57 -8.57 1 6 0 77 295.346 5 ↓
Hi High (pH 8-9.5) 2.78 5.43 -38.92 0 6 -1 75 294.338 5 ↓

Parameters Provided:

ring.id = 196446
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 = 196446 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=196446&filter.purchasability=annotated

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