Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_53rfoh26nk46ud8i8cavql97d2, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide (1R,2R)-N-(cyanomethyl)-2-[2-(4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 2.6 0.46 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 2.6 0.46 Binding ≤ 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) 4.76 11.2 -9.68 1 3 0 53 364.514 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide (1S,2R)-N-(cyanomethyl)-5,5-difl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 38 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_RABIT P43236 Cathepsin K, Rabit 0.3 0.48 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 0.3 0.48 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 0.3 0.48 Binding ≤ 10μM
CATK_RABIT P43236 Cathepsin K, Rabit 0.3 0.48 Binding ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 16 0.39 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) 4.66 10.85 -12.49 1 3 0 53 400.494 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide (1S,2S)-N-(cyanomethyl)-5,5-difl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.40 Binding ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 38 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_RABIT P43236 Cathepsin K, Rabit 0.3 0.48 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 0.3 0.48 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 0.3 0.48 Binding ≤ 10μM
CATK_RABIT P43236 Cathepsin K, Rabit 0.3 0.48 Binding ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 16 0.39 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) 4.66 11.28 -10.38 1 3 0 53 400.494 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide (1R,2S)-N-(cyanomethyl)-5,5-difl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 38 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_RABIT P43236 Cathepsin K, Rabit 0.3 0.48 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 0.3 0.48 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 0.3 0.48 Binding ≤ 10μM
CATK_RABIT P43236 Cathepsin K, Rabit 0.3 0.48 Binding ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 16 0.39 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) 4.66 11.27 -9.55 1 3 0 53 400.494 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-fluorophenyl)phenyl]cyclohexane-1-carboxamide (1R,2R)-N-(cyanomethyl)-5,5-difl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_RABIT P43236 Cathepsin K, Rabit 9.2 0.42 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 36 0.39 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 36 0.39 Binding ≤ 10μM
CATK_RABIT P43236 Cathepsin K, Rabit 9.2 0.42 Binding ≤ 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) 4.39 10.59 -8.75 1 3 0 53 372.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5S)-N-(cyanomethyl)-5-fluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide (1R,2R,5S)-N-(cyanomethyl)-5-flu…

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) 4.31 11.23 -9.41 1 3 0 53 382.504 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5R)-N-(cyanomethyl)-5-fluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide (1R,2R,5R)-N-(cyanomethyl)-5-flu…

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) 4.31 11.28 -11.25 1 3 0 53 382.504 5 ↓

Parameters Provided:

ring.id = 224873
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 = 224873 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=224873&filter.purchasability=annotated

Embed Link to Results