UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylphenyl)benzamide 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
CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 614 0.26 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 2274 0.24 Binding ≤ 10μM
Z100750-1-O Osteoclasts (cluster #1 Of 1), Other Other 77 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATB_HUMAN P07858 Cathepsin B, Human 614 0.26 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 0.4 0.40 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 614 0.26 Binding ≤ 10μM
CATK_HUMAN P43235 Cathepsin K, Human 0.4 0.40 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 2274 0.24 Binding ≤ 10μM
Z100750 Z100750 Osteoclasts 77 0.30 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) 3.19 7.89 -56.22 4 7 1 102 446.575 6 ↓

Analogs

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Popular Name: 4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide 4-[4-(4-tert-butylpiperazin-1-yl…

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 13 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100750 Z100750 Osteoclasts 13 0.30 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) 4.97 11.55 -47.35 3 7 1 90 502.683 7 ↓

Parameters Provided:

ring.id = 223249
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 = 223249 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=223249&filter.purchasability=annotated

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