UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

38471716
38471716

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Popular Name: N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[(3R)-3-dimethylaminopyrrolidin-1-yl]thiazol-4-yl]benzam N-[1-(cyanomethylcarbamoyl)cyclo…

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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 110 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100750 Z100750 Osteoclasts 110 0.29 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) 2.98 9.12 -54.02 3 8 1 103 481.646 7 ↓

Analogs

38471716
38471716

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[(3S)-3-dimethylaminopyrrolidin-1-yl]thiazol-4-yl]benzam 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 110 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100750 Z100750 Osteoclasts 110 0.29 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) 2.98 9.19 -52.97 3 8 1 103 481.646 7 ↓

Analogs

38471716
38471716

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(3R)-3-aminopyrrolidin-1-yl]thiazol-4-yl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide 4-[2-[(3R)-3-aminopyrrolidin-1-y…

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 52 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100750 Z100750 Osteoclasts 52 0.32 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) 1.82 5.23 -64.92 5 8 1 126 453.592 6 ↓

Parameters Provided:

ring.id = 223265
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 = 223265 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=223265&filter.purchasability=annotated

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