UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[[1-(2-hydroxyethyl)-4-piperidyl]oxy]phenyl]benzamide N-[1-(cyanomethylcarbamoyl)cyclo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100750-1-O Osteoclasts (cluster #1 Of 1), Other Other 59 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100750 Z100750 Osteoclasts 59 0.27 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) 2.91 9.17 -52.86 4 8 1 116 505.639 9 ↓

Analogs

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Popular Name: N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[(1-methyl-4-piperidyl)oxy]phenyl]benzamide N-[1-(cyanomethylcarbamoyl)cyclo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100750-1-O Osteoclasts (cluster #1 Of 1), Other Other 20 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100750 Z100750 Osteoclasts 20 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) 3.54 11.7 -53.97 3 7 1 96 475.613 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[[1-(2-methoxyethyl)-4-piperidyl]oxy]phenyl]benzamide N-[1-(cyanomethylcarbamoyl)cyclo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100750-1-O Osteoclasts (cluster #1 Of 1), Other Other 21 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100750 Z100750 Osteoclasts 21 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) 3.52 11.57 -52.87 3 8 1 105 519.666 10 ↓

Parameters Provided:

ring.id = 223250
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 = 223250 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=223250&filter.purchasability=annotated

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