UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-morpholino-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
CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 4400 0.28 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 72 0.37 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 4800 0.28 Binding ≤ 10μM
Z100750-1-O Osteoclasts (cluster #1 Of 1), Other Other 580 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_RABIT P43236 Cathepsin K, Rabit 72 0.37 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 19 0.40 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 4400 0.28 Binding ≤ 10μM
CATK_RABIT P43236 Cathepsin K, Rabit 72 0.37 Binding ≤ 10μM
CATK_HUMAN P43235 Cathepsin K, Human 19 0.40 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 4800 0.28 Binding ≤ 10μM
CATS_MOUSE O70370 Cathepsin S, Mouse 4500 0.28 Binding ≤ 10μM
Z100750 Z100750 Osteoclasts 580 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) 1.95 4.43 -15.4 2 7 0 94 370.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-morpholinobenzoyl)amino]cyclohexanecarboxylic 1-[(4-morpholinobenzoyl)amino]cy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.32 7.87 -62.68 1 6 -1 82 331.392 4 ↓

Parameters Provided:

ring.id = 223240
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 = 223240 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=223240&filter.purchasability=annotated

Embed Link to Results