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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: 3H-Imidazo[4,5-c]pyridine-4-carbonitrile, 6-[4-(phenylmethoxy)-3-(trifluoromethyl)phenyl]- 3H-Imidazo[4,5-c]pyridine-4-carb…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 676 0.30 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) 4.69 10.7 -22.37 1 5 0 75 394.356 5 ↓
Hi High (pH 8-9.5) 4.69 10.22 -35.71 0 5 -1 73 393.348 5 ↓

Analogs

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Popular Name: 3H-Imidazo[4,5-c]pyridine-4-carbonitrile, 6-[4-(ethylamino)-3-(trifluoromethyl)phenyl]- 3H-Imidazo[4,5-c]pyridine-4-carb…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 105 0.41 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) 3.28 7.15 -18.47 2 5 0 77 331.301 4 ↓
Hi High (pH 8-9.5) 3.28 6.67 -34.33 1 5 -1 76 330.293 4 ↓

Analogs

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Popular Name: Acetamide, N-[4-(4-cyano-3H-imidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenyl]- Acetamide, N-[4-(4-cyano-3H-imid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 3236 0.31 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) 2.26 6.48 -18.8 2 6 0 94 345.284 3 ↓
Hi High (pH 8-9.5) 2.26 5.99 -35.23 1 6 -1 93 344.276 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3H-Imidazo[4,5-c]pyridine-4-carbonitrile, 6-[3-(trifluoromethyl)phenyl]- 3H-Imidazo[4,5-c]pyridine-4-carb…

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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 1995 0.38 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 1047 0.40 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) 3.09 7.32 -18.67 1 4 0 65 288.232 2 ↓
Hi High (pH 8-9.5) 3.09 6.84 -33.35 0 4 -1 64 287.224 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3H-Imidazo[4,5-c]pyridine-4-carbonitrile, 6-[4-methoxy-3-(trifluoromethyl)phenyl]- 3H-Imidazo[4,5-c]pyridine-4-carb…

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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 8511 0.31 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 339 0.39 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) 3.10 6.72 -21.1 1 5 0 75 318.258 3 ↓
Hi High (pH 8-9.5) 3.10 6.24 -34.76 0 5 -1 73 317.25 3 ↓

Analogs

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Popular Name: 3H-Imidazo[4,5-c]pyridine-4-carbonitrile, 6-[4-ethoxy-3-(trifluoromethyl)phenyl]- 3H-Imidazo[4,5-c]pyridine-4-carb…

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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 8310 0.30 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.44 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) 3.48 7.65 -20.98 1 5 0 75 332.285 4 ↓
Hi High (pH 8-9.5) 3.48 7.18 -34.77 0 5 -1 73 331.277 4 ↓

Analogs

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Popular Name: 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]-2-methyl-propanamide 2-[3-[2-cyano-6-[3-(trifluoromet…

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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 2512 0.28 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 10000 0.25 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.39 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 3160 0.28 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) 2.65 6.28 -64.28 4 6 1 109 392.405 8 ↓
Hi High (pH 8-9.5) 2.65 5.12 -18.7 3 6 0 105 391.397 8 ↓

Analogs

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Popular Name: 6-(3,5-difluoroanilino)-9-ethyl-purine-2-carbonitrile 6-(3,5-difluoroanilino)-9-ethyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATC-3-E Dipeptidyl Peptidase I (cluster #3 Of 3), Eukaryotic Eukaryotes 35 0.47 Binding ≤ 10μM
CATH-2-E Cathepsin H (cluster #2 Of 2), Eukaryotic Eukaryotes 126 0.44 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 23 0.49 Binding ≤ 10μM
CATL1-5-E Cathepsin L (cluster #5 Of 5), Eukaryotic Eukaryotes 117 0.44 Binding ≤ 10μM
CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.42 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.50 Binding ≤ 10μM
CATZ-1-E Cathepsin Z (cluster #1 Of 1), Eukaryotic Eukaryotes 933 0.38 Binding ≤ 10μM
CYSP-4-E Cruzipain (cluster #4 Of 4), Eukaryotic Eukaryotes 10 0.51 Binding ≤ 10μM
PAPA1-1-E Papain (cluster #1 Of 2), Eukaryotic Eukaryotes 45 0.47 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) 3.30 9.43 -10.66 1 6 0 79 300.272 3 ↓

Parameters Provided:

target.name = CATS-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'CATS-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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