UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-methyl-2-(3H-triazol-4-yl)pyridine 5-methyl-2-(3H-triazol-4-yl)pyri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81057-4-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #4 Of 4), Other Other 2000 0.66 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 2000 0.66 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) 0.77 2.21 -8.68 1 4 0 54 160.18 1 ↓
Mid Mid (pH 6-8) 0.77 2.13 -42.12 0 4 -1 53 159.172 1 ↓
Lo Low (pH 4.5-6) 0.77 2.55 -32.66 2 4 1 56 161.188 1 ↓

Analogs

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Popular Name: 3-methyl-2-(3H-triazol-4-yl)pyridine 3-methyl-2-(3H-triazol-4-yl)pyri…

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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) 0.71 2.33 -8.83 1 4 0 54 160.18 1 ↓
Mid Mid (pH 6-8) 0.71 2.25 -42.29 0 4 -1 53 159.172 1 ↓
Lo Low (pH 4.5-6) 0.71 2.67 -33.87 2 4 1 56 161.188 1 ↓

Parameters Provided:

ring.id = 150663
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 = 150663 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=150663&filter.purchasability=annotated

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