UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-imidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-[2-(1-piperid N-[3-[2-(4-amino-1,2,5-oxadiazol…

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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) 4.79 11.15 -50.94 4 12 1 148 569.646 10 ↓
Hi High (pH 8-9.5) 4.79 8.92 -16.77 3 12 0 146 568.638 10 ↓

Analogs

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Popular Name: 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3s)-3-piperidinylmethoxy]-1h-imidazo[4,5-c]pyridin-4-yl]-2-methyl-3-butyn-2-ol 4-[2-(4-amino-1,2,5-oxadiazol-3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 400 0.29 Binding ≤ 10μM
AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 13 0.36 Binding ≤ 10μM
AKT3-2-E Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.36 Binding ≤ 10μM
KS6A1-1-E Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1580 0.26 Binding ≤ 10μM
KS6A5-1-E Ribosomal Protein S6 Kinase Alpha 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 8000 0.23 Binding ≤ 10μM
ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.27 Binding ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 190 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 890 0.27 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 2 0.39 Binding ≤ 1μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 13 0.36 Binding ≤ 1μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 9 0.36 Binding ≤ 1μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 1580 0.26 Binding ≤ 10μM
KS6A1_HUMAN Q15418 Ribosomal Protein S6 Kinase Alpha 1, Human 1580 0.26 Binding ≤ 10μM
KS6A5_HUMAN O75582 Ribosomal Protein S6 Kinase Alpha 5, Human 8000 0.23 Binding ≤ 10μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 2 0.39 Binding ≤ 10μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 13 0.36 Binding ≤ 10μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 9 0.36 Binding ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 190 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) 1.86 4.73 -55.01 5 10 1 142 426.501 5 ↓

Analogs

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Popular Name: 1-methyl-2-methylsulfanyl-imidazo[4,5-c]pyridine 1-methyl-2-methylsulfanyl-imidaz…

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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) 1.32 4.37 -7.92 0 3 0 31 179.248 1 ↓
Mid Mid (pH 6-8) 1.32 4.81 -27.88 1 3 1 32 180.256 1 ↓
Lo Low (pH 4.5-6) 1.32 4.65 -33.3 1 3 1 32 180.256 1 ↓

Analogs

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Popular Name: 3H-Imidazo[4,5-c]pyridin-4-amine, 6-chloro- 3H-Imidazo[4,5-c]pyridin-4-amine…

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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) 0.96 1.58 -8.74 3 4 0 68 168.587 0 ↓

Analogs

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Popular Name: 2-[(2S)-pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridine 2-[(2S)-pyrrolidin-2-yl]-3H-imid…

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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) 0.58 2.52 -41.61 3 4 1 58 189.242 1 ↓
Hi High (pH 8-9.5) 0.58 1.3 -7.07 2 4 0 54 188.234 1 ↓
Mid Mid (pH 6-8) 0.58 1.81 -33.58 2 4 0 56 188.234 1 ↓

Analogs

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Popular Name: 2-[(2R)-pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridine 2-[(2R)-pyrrolidin-2-yl]-3H-imid…

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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) 0.58 2.6 -41.29 3 4 1 58 189.242 1 ↓
Hi High (pH 8-9.5) 0.58 0.93 -6.71 2 4 0 54 188.234 1 ↓
Mid Mid (pH 6-8) 0.58 1.97 -33.17 2 4 0 56 188.234 1 ↓

Analogs

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Popular Name: (2R,3S,4S,5S)-2-(6-chloro-4-methylsulfanyl-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)tetrahydrofu (2R,3S,4S,5S)-2-(6-chloro-4-meth…

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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) 0.99 -3.06 -13.98 3 7 0 101 331.781 3 ↓
Mid Mid (pH 6-8) 0.99 -2.59 -33.13 4 7 1 102 332.789 3 ↓

Analogs

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Popular Name: 1-methyl-6-[4-[2-(6-methyl-2-pyridyl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carb 1-methyl-6-[4-[2-(6-methyl-2-pyr…

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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 2042 0.25 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 267 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATS_HUMAN P25774 Cathepsin S, Human 11 0.35 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 2042 0.25 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 11 0.35 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) 3.85 11.99 -21.43 0 6 0 77 437.425 6 ↓
Lo Low (pH 4.5-6) 3.85 12.31 -52.97 1 6 1 78 438.433 6 ↓

Analogs

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Popular Name: 1-methyl-6-[4-(4-piperidylmethoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile 1-methyl-6-[4-(4-piperidylmethox…

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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 240 0.31 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 240 0.31 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 14.1 0.37 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 240 0.31 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 14.1 0.37 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) 3.37 10.33 -59.86 2 6 1 80 416.427 5 ↓

Analogs

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Popular Name: 1-methyl-6-[4-[2-(3-oxopiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-car 1-methyl-6-[4-[2-(3-oxopiperazin…

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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 1175 0.26 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATS_HUMAN P25774 Cathepsin S, Human 7.8 0.35 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 1175 0.26 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 7.8 0.35 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) 2.67 6.31 -28.04 1 8 0 96 444.417 6 ↓
Mid Mid (pH 6-8) 2.67 8.63 -68.81 2 8 1 97 445.425 6 ↓

Analogs

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Popular Name: 1-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonit 1-methyl-6-[4-(3-pyrrolidin-1-yl…

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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 871 0.27 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 89 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 871 0.27 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 28 0.34 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 871 0.27 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 28 0.34 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) 3.87 12.61 -57.8 1 6 1 68 430.454 7 ↓

Analogs

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Popular Name: 6-[4-(2-hydroxyethyl)-3-(trifluoromethyl)phenyl]-1-methyl-imidazo[4,5-c]pyridine-4-carbonitrile 6-[4-(2-hydroxyethyl)-3-(trifluo…

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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 3162 0.31 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 71 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATS_HUMAN P25774 Cathepsin S, Human 71 0.40 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 3162 0.31 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 71 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) 2.66 6.75 -20.33 1 5 0 75 346.312 4 ↓

Analogs

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Popular Name: 6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methyl-imidazo[4,5-c]pyridine-4-carboni 6-[4-[3-(dimethylamino)propoxy]-…

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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 776 0.29 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 84 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 776 0.29 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 41 0.36 Binding ≤ 1μM
CATS_MOUSE O70370 Cathepsin S, Mouse 2.6 0.41 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 776 0.29 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 41 0.36 Binding ≤ 10μM
CATS_MOUSE O70370 Cathepsin S, Mouse 2.6 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) 3.47 11.43 -58.47 1 6 1 68 404.416 7 ↓
Hi High (pH 8-9.5) 3.47 8.97 -21.59 0 6 0 67 403.408 7 ↓

Analogs

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Popular Name: 1-methyl-6-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-ca 1-methyl-6-[4-[2-(2-oxopyrrolidi…

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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 2512 0.25 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATS_HUMAN P25774 Cathepsin S, Human 7.8 0.37 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 2512 0.25 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 1420 0.26 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) 2.92 10.49 -22.97 0 7 0 84 429.402 6 ↓

Analogs

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Popular Name: 1-methyl-6-[4-(3-pyridylmethoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile 1-methyl-6-[4-(3-pyridylmethoxy)…

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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 13 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATS_HUMAN P25774 Cathepsin S, Human 12.6 0.37 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 12.6 0.37 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) 3.52 10.6 -24.74 0 6 0 77 409.371 5 ↓
Lo Low (pH 4.5-6) 3.52 11.06 -55.64 1 6 1 78 410.379 5 ↓

Analogs

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Popular Name: 1-methyl-6-[4-(4-piperidyloxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile 1-methyl-6-[4-(4-piperidyloxy)-3…

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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 891 0.29 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 316 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 891 0.29 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 316 0.31 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 891 0.29 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 316 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 9.48 -66.81 2 6 1 80 402.4 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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATS_HUMAN P25774 Cathepsin S, Human 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

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Popular Name: 1-methyl-6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4 1-methyl-6-[4-[3-(4-methylpipera…

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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 468 0.27 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 468 0.27 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 106 0.30 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 468 0.27 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 106 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) 3.36 10.87 -54.6 1 7 1 71 459.496 7 ↓
Hi High (pH 8-9.5) 3.36 8.5 -22.19 0 7 0 70 458.488 7 ↓

Analogs

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Popular Name: 6-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1-methyl-imidazo[4,5-c]pyridine-4 6-[4-[3-(4-ethylpiperazin-1-yl)p…

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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 331 0.27 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 331 0.27 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 63 0.30 Binding ≤ 1μM
CATS_MOUSE O70370 Cathepsin S, Mouse 2.6 0.35 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 331 0.27 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 63 0.30 Binding ≤ 10μM
CATS_MOUSE O70370 Cathepsin S, Mouse 2.6 0.35 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) 3.73 11.55 -53.36 1 7 1 71 473.523 8 ↓
Hi High (pH 8-9.5) 3.73 9.27 -21.97 0 7 0 70 472.515 8 ↓

Analogs

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Popular Name: 6-[4-(3-hydroxypropyl)-3-(trifluoromethyl)phenyl]-1-methyl-imidazo[4,5-c]pyridine-4-carbonitrile 6-[4-(3-hydroxypropyl)-3-(triflu…

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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 1071 0.32 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 24 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATS_HUMAN P25774 Cathepsin S, Human 24 0.41 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 1071 0.32 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 24 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) 3.17 7.52 -21.01 1 5 0 75 360.339 5 ↓

Analogs

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Popular Name: 1-methyl-6-[4-(2-pyridylmethoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile 1-methyl-6-[4-(2-pyridylmethoxy)…

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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 2291 0.26 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 853 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATS_HUMAN P25774 Cathepsin S, Human 20 0.36 Binding ≤ 1μM
CATS_MOUSE O70370 Cathepsin S, Mouse 2.5 0.40 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 2291 0.26 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 20 0.36 Binding ≤ 10μM
CATS_MOUSE O70370 Cathepsin S, Mouse 2.5 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) 3.59 10.68 -21.92 0 6 0 77 409.371 5 ↓

Analogs

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Popular Name: 6-[4-(2-dimethylaminoethyloxy)-3-(trifluoromethyl)phenyl]-1-methyl-imidazo[4,5-c]pyridine-4-carbonit 6-[4-(2-dimethylaminoethyloxy)-3…

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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 5888 0.26 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 209 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATS_HUMAN P25774 Cathepsin S, Human 209 0.33 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 5888 0.26 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 209 0.33 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) 3.20 10.79 -55.42 1 6 1 68 390.389 6 ↓
Hi High (pH 8-9.5) 3.20 8.3 -22.02 0 6 0 67 389.381 6 ↓

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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATS_HUMAN P25774 Cathepsin S, Human 676 0.30 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 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: 1-methyl-6-[4-[2-(4-piperidyl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitril 1-methyl-6-[4-[2-(4-piperidyl)et…

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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 178 0.30 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 178 0.30 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 8.3 0.36 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 178 0.30 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 8.3 0.36 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) 3.83 10.95 -62.56 2 6 1 80 430.454 6 ↓

Analogs

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Popular Name: 1-methyl-6-[4-(4-pyridylmethoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile 1-methyl-6-[4-(4-pyridylmethoxy)…

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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 10 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATS_HUMAN P25774 Cathepsin S, Human 10 0.37 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 10 0.37 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) 3.47 10.61 -24.78 0 6 0 77 409.371 5 ↓
Lo Low (pH 4.5-6) 3.47 11.07 -55.39 1 6 1 78 410.379 5 ↓

Analogs

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Popular Name: 1-methyl-2-(triazol-2-yl)imidazo[4,5-c]pyridin-4-amine 1-methyl-2-(triazol-2-yl)imidazo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1056 0.52 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 52 0.64 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 518 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 51.6 0.64 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 518 0.55 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 1056.3 0.52 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 51.6 0.64 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 518 0.55 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) -0.06 3.99 -15.86 2 7 0 87 215.22 1 ↓
Mid Mid (pH 6-8) -0.06 4.84 -86.08 4 7 2 90 217.236 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,6-dimethyl-2-(triazol-2-yl)imidazo[4,5-c]pyridin-4-amine 1,6-dimethyl-2-(triazol-2-yl)imi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 340 0.53 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 120 0.57 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 140 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 340 0.53 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 120 0.57 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 140 0.56 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 340 0.53 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 120 0.57 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 140 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) 0.38 4.7 -15.95 2 7 0 87 229.247 1 ↓

Analogs

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Popular Name: 1-[4-[(4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]chroman-4-yl]oxyphenyl]-2-methyl-imidazo[4,5-c 1-[4-[(4S)-6-[(5-fluoro-1,3-benz…

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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 13.09 -15.75 0 7 0 71 538.604 6 ↓

Analogs

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Popular Name: 7-chloro-2-[[(4S)-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenoxy]chroman-6-yl]oxymethyl]quinoline 7-chloro-2-[[(4S)-4-[4-(2-methyl…

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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) 5.90 14.44 -14.61 0 7 0 71 549.03 6 ↓

Analogs

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Popular Name: 4-(3H-imidazo[4,5-c]pyridin-2-yl)butan-1-amine 4-(3H-imidazo[4,5-c]pyridin-2-yl…

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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) -0.04 1.84 -50.29 4 4 1 69 191.258 4 ↓
Hi High (pH 8-9.5) -0.04 1.36 -60.54 3 4 0 68 190.25 4 ↓
Mid Mid (pH 6-8) -0.04 2.23 -94.99 5 4 2 70 192.266 4 ↓

Analogs

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Popular Name: 1-methyl-6-[4-[2-(1-methyl-4-piperidyl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-ca 1-methyl-6-[4-[2-(1-methyl-4-pip…

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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 8 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATS_HUMAN P25774 Cathepsin S, Human 10 0.35 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 10 0.35 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) 4.42 13.18 -58.19 1 6 1 68 444.481 6 ↓

Analogs

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Popular Name: (2S)-4-(3H-imidazo[4,5-c]pyridin-2-yl)butan-2-amine (2S)-4-(3H-imidazo[4,5-c]pyridin…

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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) 0.10 1.79 -54.54 4 4 1 69 191.258 3 ↓
Hi High (pH 8-9.5) 0.10 1.29 -53.02 3 4 0 68 190.25 3 ↓
Mid Mid (pH 6-8) 0.10 2.17 -107.19 5 4 2 70 192.266 3 ↓

Analogs

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Popular Name: (2R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)butan-2-amine (2R)-4-(3H-imidazo[4,5-c]pyridin…

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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) 0.10 1.79 -51.53 4 4 1 69 191.258 3 ↓
Hi High (pH 8-9.5) 0.10 1.29 -53.28 3 4 0 68 190.25 3 ↓
Mid Mid (pH 6-8) 0.10 2.17 -107.64 5 4 2 70 192.266 3 ↓

Analogs

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Popular Name: [1-methyl-6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridin-4 [1-methyl-6-[4-[3-(4-methylpiper…

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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 9.48 -50.92 2 7 1 71 461.512 8 ↓
Hi High (pH 8-9.5) 3.19 7.11 -19.22 1 7 0 70 460.504 8 ↓

Analogs

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Popular Name: 5-[(4-bromophenyl)methyl]-2-(2,4-difluorophenyl)imidazo[4,5-c]pyridine 5-[(4-bromophenyl)methyl]-2-(2,4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100497-1-O Bovine Viral Diarrhea Virus (cluster #1 Of 3), Other Other 500 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100497 Z100497 Bovine Viral Diarrhea Virus 500 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) 0.69 12.15 -42.44 1 3 1 33 401.234 3 ↓

Analogs

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Popular Name: 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-[(3S)-3-amino-4-phenyl-butoxy]-1-ethyl-imidazo[4,5-c]pyridin-4 4-[2-(4-amino-1,2,5-oxadiazol-3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.34 Binding ≤ 10μM
KS6A1-1-E Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1560 0.23 Binding ≤ 10μM
ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1260 0.24 Binding ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 30 0.30 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 1), Other Other 4170 0.22 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 100 0.28 Binding ≤ 1μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 4 0.34 Binding ≤ 1μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 1260 0.24 Binding ≤ 10μM
KS6A1_HUMAN Q15418 Ribosomal Protein S6 Kinase Alpha 1, Human 1560 0.23 Binding ≤ 10μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 100 0.28 Binding ≤ 10μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 4 0.34 Binding ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 30 0.30 Functional ≤ 10μM
Z80954 Z80954 HFF (Foreskin Fibroblasts) 4170 0.22 ADME/T ≤ 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) 2.59 6.49 -61.41 6 10 1 153 476.561 8 ↓

Analogs

39293830
39293830
39293828
39293828

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-sulfanylimidazo[4,5-c]pyridin-1-yl)tetrahydrofuran-3,4-diol (2R,3S,4R,5S)-2-(hydroxymethyl)-…

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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) -0.24 -3.23 -68.13 3 7 -1 101 282.301 2 ↓
Mid Mid (pH 6-8) -0.96 -2.88 -37.25 4 7 0 104 283.309 2 ↓

Analogs

39293830
39293830
39293828
39293828

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-sulfanylimidazo[4,5-c]pyridin-1-yl)tetrahydrofuran-3,4-diol (2R,3S,4R,5R)-2-(hydroxymethyl)-…

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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) -0.24 -3.47 -61.76 3 7 -1 101 282.301 2 ↓
Mid Mid (pH 6-8) -0.96 -3.11 -29.77 4 7 0 104 283.309 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-4-(4-aminoimidazo[4,5-c]pyridin-1-yl)-2,3-dihydroxy-butanoic (2R,3R)-4-(4-aminoimidazo[4,5-c]…

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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) -2.04 0.09 -49.32 4 8 -1 137 251.222 4 ↓
Lo Low (pH 4.5-6) -2.04 0.56 -59.05 5 8 0 139 252.23 4 ↓

Parameters Provided:

ring.id = 9083
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 = 9083 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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