UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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

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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: 2,5-dibromo-N-[(3R,5S)-1-cyano-5-methyl-pyrrolidin-3-yl]benzenesulfonamide 2,5-dibromo-N-[(3R,5S)-1-cyano-5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATC-2-E Dipeptidyl Peptidase I (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.52 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 501 0.44 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 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) 2.80 5.93 -11.49 1 5 0 73 423.13 3 ↓
Mid Mid (pH 6-8) 2.80 6.13 -33.48 1 5 0 76 423.13 3 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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 4100 0.34 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 520 0.40 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 620 0.40 Binding ≤ 10μM
PAPA1-1-E Papain (cluster #1 Of 2), Eukaryotic Eukaryotes 260 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) 3.61 5.18 -13.56 2 6 0 91 303.362 7 ↓
Hi High (pH 8-9.5) 3.80 2.8 -43.27 1 6 -1 98 302.354 7 ↓

Analogs

35855386
35855386
35855387
35855387
36373156
36373156

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Popular Name: tert-butyl N-(4-methyl-1-oxopentan-2-yl)carbamate tert-butyl N-(4-methyl-1-oxopent…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-2-E Cathepsin K (cluster #2 Of 3), Eukaryotic Eukaryotes 31 0.70 Binding ≤ 10μM
CATK-2-E Cathepsin K (cluster #2 Of 3), Eukaryotic Eukaryotes 31 0.70 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 1.29 -9.76 1 4 0 55 215.293 6 ↓

Analogs

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Popular Name: Boceprevir Boceprevir

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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 6200 0.20 Binding ≤ 10μM
CATF-1-E Cathepsin F (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.23 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.28 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 760 0.23 Binding ≤ 10μM
CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 75 0.27 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 120 0.26 Binding ≤ 10μM
CMA1-1-E Mast Cell Protease 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.28 Binding ≤ 10μM
Z50643-1-O Hepatitis C Virus (cluster #1 Of 2), Other Other 14 0.30 Binding ≤ 10μM
Z50643-5-O Hepatitis C Virus (cluster #5 Of 5), Other Other 200 0.25 Functional ≤ 10μM
A3EZI9-2-V Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral Viruses 14 0.30 Binding ≤ 10μM
A3EZI9-2-V Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral Viruses 14 0.30 Binding ≤ 10μM
D2K2A8-1-V Hepatitis C Virus NS4A Protein (cluster #1 Of 1), Viral Viruses 14 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) 1.80 6.12 -12.14 5 10 0 151 519.687 10 ↓

Analogs

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Popular Name: Boceprevir Boceprevir

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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 6200 0.20 Binding ≤ 10μM
CATF-1-E Cathepsin F (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.23 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.28 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 760 0.23 Binding ≤ 10μM
CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 75 0.27 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 120 0.26 Binding ≤ 10μM
CMA1-1-E Mast Cell Protease 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.28 Binding ≤ 10μM
Z50643-1-O Hepatitis C Virus (cluster #1 Of 2), Other Other 14 0.30 Binding ≤ 10μM
Z50643-5-O Hepatitis C Virus (cluster #5 Of 5), Other Other 200 0.25 Functional ≤ 10μM
A3EZI9-2-V Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral Viruses 14 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) 1.80 6.18 -13.07 5 10 0 151 519.687 10 ↓

Analogs

38810110
38810110

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Popular Name: DNC007117 DNC007117

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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 1000 0.56 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) 2.63 6.08 -6.55 1 3 0 49 201.273 2 ↓

Analogs

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Popular Name: Telaprevir Telaprevir

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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 4400 0.15 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 630 0.18 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 3500 0.16 Binding ≤ 10μM
CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1350 0.17 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 300 0.19 Binding ≤ 10μM
CELA1-1-E Elastase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.21 Binding ≤ 10μM
CMA1-1-E Mast Cell Protease 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.22 Binding ≤ 10μM
ELNE-2-E Neutrophil Elastase (cluster #2 Of 3), Eukaryotic Eukaryotes 8000 0.15 Binding ≤ 10μM
Z50643-1-O Hepatitis C Virus (cluster #1 Of 2), Other Other 44 0.21 Binding ≤ 10μM
Z50643-5-O Hepatitis C Virus (cluster #5 Of 5), Other Other 9600 0.14 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) 2.76 8.42 -16.9 4 13 0 180 679.863 14 ↓

Analogs

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Popular Name: pyrrolidine-1-carbonitrile pyrrolidine-1-carbonitrile

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-3-E Cathepsin K (cluster #3 Of 3), Eukaryotic Eukaryotes 3981 1.08 Binding ≤ 10μM
CATL1-4-E Cathepsin L (cluster #4 Of 5), Eukaryotic Eukaryotes 4000 1.08 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) 0.52 6.22 -5.23 0 2 0 27 96.133 0 ↓

Analogs

36373156
36373156
11974806
11974806
11974813
11974813

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Popular Name: N-Boc-2(R),3(R)-3-methylpentanal N-Boc-2(R),3(R)-3-methylpentanal

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-2-E Cathepsin K (cluster #2 Of 3), Eukaryotic Eukaryotes 130 0.64 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) 4.36 4.06 -9.48 1 4 0 55 215.293 6 ↓

Analogs

11974813
11974813
26666856
26666856
36373156
36373156

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Popular Name: Carbamic acid, [(1S)-1-formyl-2-methylbutyl]-, 1,1-dimethylethyl ester (9CI) Carbamic acid, [(1S)-1-formyl-2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-2-E Cathepsin K (cluster #2 Of 3), Eukaryotic Eukaryotes 250 0.62 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) 4.36 1.35 -9 1 4 0 55 215.293 6 ↓

Analogs

26666856
26666856
36373156
36373156
11974806
11974806

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Popular Name: Boc-(L)-ILEU-aldehyde Boc-(L)-ILEU-aldehyde

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-2-E Cathepsin K (cluster #2 Of 3), Eukaryotic Eukaryotes 250 0.62 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) 4.36 0.98 -8.83 1 4 0 55 215.293 6 ↓

Analogs

36373156
36373156

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Popular Name: Triethylindium Triethylindium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-2-E Cathepsin K (cluster #2 Of 3), Eukaryotic Eukaryotes 51 0.68 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) 4.68 4.62 -10.57 1 4 0 55 215.293 7 ↓

Analogs

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Popular Name: Balicatib Balicatib

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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 61 0.34 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 503 0.29 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 2900 0.26 Binding ≤ 10μM
Z100727-1-O A20 (Sarcoma B-lymphocytes) (cluster #1 Of 1), Other Other 6180 0.24 Functional ≤ 10μM
Z100750-1-O Osteoclasts (cluster #1 Of 1), Other Other 97 0.33 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) 2.87 -2.16 -52.34 3 7 1 89 412.558 7 ↓

Analogs

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Popular Name: L006235 L006235

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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 17 0.33 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 6300 0.22 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 790 0.26 Binding ≤ 10μM
Z100727-1-O A20 (Sarcoma B-lymphocytes) (cluster #1 Of 1), Other Other 6200 0.22 Functional ≤ 10μM
Z100750-1-O Osteoclasts (cluster #1 Of 1), Other Other 5 0.35 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) 2.72 -3.23 -54.88 3 8 1 102 467.619 6 ↓

Analogs

35855386
35855386
35855387
35855387

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Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-2-E Cathepsin K (cluster #2 Of 3), Eukaryotic Eukaryotes 36 0.58 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) 5.48 6.33 -9.63 1 4 0 55 255.358 6 ↓

Analogs

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Popular Name: MK-0822 MK-0822

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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 1050 0.23 Binding ≤ 10μM
CATF-1-E Cathepsin F (cluster #1 Of 1), Eukaryotic Eukaryotes 795 0.24 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 4843 0.21 Binding ≤ 10μM
CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 762 0.24 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 60 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) 3.96 8.66 -25.86 2 6 0 99 525.568 10 ↓

Analogs

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Popular Name: N/A N/A

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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 6310 0.26 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 3162 0.28 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 13 0.39 Binding ≤ 10μM
CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.33 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 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) 3.10 7.43 -16.98 2 7 0 100 401.898 7 ↓
Hi High (pH 8-9.5) 3.29 5.07 -42.14 1 7 -1 106 400.89 7 ↓

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 ↓

Analogs

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Popular Name: N-Boc-(S)-PhenylGLY-aldehyde N-Boc-(S)-PhenylGLY-aldehyde

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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 51 0.60 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) 2.54 5.1 -9.72 1 4 0 55 235.283 5 ↓

Analogs

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Popular Name: Calpeptin Calpeptin

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And 5 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.44 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 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) 5.84 8.3 -11.2 2 6 0 85 362.47 12 ↓

Analogs

13588581
13588581
36467053
36467053

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Popular Name: Boc-L-Valinal Boc-L-Valinal

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And 1 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-2-E Cathepsin K (cluster #2 Of 3), Eukaryotic Eukaryotes 160 0.68 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) 3.86 1.18 -9.24 1 4 0 55 201.266 5 ↓

Analogs

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Popular Name: Carbamic acid, [(1S)-1-formyl-3-methoxypropyl]-, 1,1-dimethylethyl ester (9CI) Carbamic acid, [(1S)-1-formyl-3-…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-2-E Cathepsin K (cluster #2 Of 3), Eukaryotic Eukaryotes 680 0.58 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) 2.99 2.15 -10.26 1 5 0 65 217.265 7 ↓

Analogs

34612002
34612002

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Popular Name: Carbamic acid, (1-formylpropyl)-, 1,1-dimethylethyl ester (9CI) Carbamic acid, (1-formylpropyl)-…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-2-E Cathepsin K (cluster #2 Of 3), Eukaryotic Eukaryotes 58 0.78 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) 3.62 3.08 -10.1 1 4 0 55 187.239 5 ↓

Analogs

34457145
34457145
34584406
34584406
34584407
34584407
38482846
38482846

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Popular Name: N-Boc-L-phenylalaninal N-Boc-L-phenylalaninal

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And 47 More

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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 110 0.54 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) 4.54 1.06 -11.67 1 4 0 55 249.31 6 ↓

Analogs

36373156
36373156

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Popular Name: (S)-tert-Butyl (1-oxopentan-2-yl)carbamate (S)-tert-Butyl (1-oxopentan-2-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-2-E Cathepsin K (cluster #2 Of 3), Eukaryotic Eukaryotes 38 0.74 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) 4.18 3.84 -9.84 1 4 0 55 201.266 6 ↓

Analogs

34599731
34599731

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Popular Name: Carbamic acid, (1-formyl-3-pentynyl)-, 1,1-dimethylethyl ester (9CI) Carbamic acid, (1-formyl-3-penty…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-2-E Cathepsin K (cluster #2 Of 3), Eukaryotic Eukaryotes 410 0.60 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) 3.98 4.42 -12.32 1 4 0 55 211.261 5 ↓

Analogs

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Popular Name: (1-Methyl-2-oxoethyl)carbamic acid tert-butyl ester (1-Methyl-2-oxoethyl)carbamic ac…

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And 31 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-2-E Cathepsin K (cluster #2 Of 3), Eukaryotic Eukaryotes 200 0.78 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) 3.08 0.05 -9.79 1 4 0 55 173.212 4 ↓

Analogs

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Popular Name: N-Boc-2-aminoacetaldehyde N-Boc-2-aminoacetaldehyde

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And 14 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-2-E Cathepsin K (cluster #2 Of 3), Eukaryotic Eukaryotes 5800 0.67 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) 0.95 0.94 -9.28 1 4 0 55 159.185 4 ↓

Analogs

34427914
34427914
34427916
34427916

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Popular Name: Carbamic acid, [(1S,3E)-1-formyl-3-pentenyl]-, 1,1-dimethylethyl ester (9CI) Carbamic acid, [(1S,3E)-1-formyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-2-E Cathepsin K (cluster #2 Of 3), Eukaryotic Eukaryotes 41 0.69 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) 3.91 4.29 -9.99 1 4 0 55 213.277 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Carbamic acid, [(1S)-1-formyl-3-methyl-3-butenyl]-, 1,1-dimethylethyl ester Carbamic acid, [(1S)-1-formyl-3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-2-E Cathepsin K (cluster #2 Of 3), Eukaryotic Eukaryotes 79 0.66 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) 4.20 4.26 -10.13 1 4 0 55 213.277 6 ↓

Analogs

36373156
36373156

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Popular Name: DNC006242 DNC006242

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-2-E Cathepsin K (cluster #2 Of 3), Eukaryotic Eukaryotes 51 0.68 Binding ≤ 10μM
CATL1-3-E Cathepsin L (cluster #3 Of 5), Eukaryotic Eukaryotes 8900 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) 4.68 4.63 -9.83 1 4 0 55 215.293 7 ↓

Parameters Provided:

annotation.name = CATK_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'CATK\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=CATK_HUMAN&filter.purchasability=purchasable

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