UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino]oxyacetic 2-[[(1R,5S)-8-methyl-8-azabicycl…

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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) 0.26 6.07 -71.24 1 5 0 66 212.249 3 ↓
Mid Mid (pH 6-8) 0.26 3.74 -49.43 0 5 -1 65 211.241 3 ↓

Analogs

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Popular Name: (1R,5S)-N-[(1S)-2-(4-chlorophenyl)-1-phenyl-ethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine (1R,5S)-N-[(1S)-2-(4-chloropheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 1900 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50466 Z50466 Trypanosoma Cruzi 1900 0.31 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) 5.08 13.58 -39.25 1 3 1 26 369.916 5 ↓
Hi High (pH 8-9.5) 5.08 11.25 -4.59 0 3 0 25 368.908 5 ↓

Parameters Provided:

ring.id = 243308
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 = 243308 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=243308&filter.purchasability=annotated

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