UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,2R)-N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide (1R,2R)-N-(cyanomethyl)-2-(pheny…

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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 172 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 140 0.48 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 140 0.48 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) 3.42 8.31 -9.76 1 3 0 53 288.416 5 ↓

Analogs

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Popular Name: (1R,2R)-N-(cyanomethyl)-2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (1R,2R)-N-(cyanomethyl)-2-[(4-fl…

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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 30 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 30 0.50 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 30 0.50 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) 3.58 8.38 -9.37 1 3 0 53 306.406 5 ↓

Analogs

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Popular Name: (1R,2R)-2-[(4-chlorophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (1R,2R)-2-[(4-chlorophenyl)sulfa…

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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 30 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 30 0.50 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 30 0.50 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) 4.09 8.83 -8.99 1 3 0 53 322.861 5 ↓

Analogs

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Popular Name: (1R,2R)-2-[(4-bromophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (1R,2R)-2-[(4-bromophenyl)sulfan…

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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 33 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 33 0.50 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 33 0.50 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) 4.22 8.94 -8.88 1 3 0 53 367.312 5 ↓

Analogs

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Popular Name: (1R,2R)-N-(cyanomethyl)-2-[(4-iodophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (1R,2R)-N-(cyanomethyl)-2-[(4-io…

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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 17 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 17 0.52 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 17 0.52 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) 4.50 9.41 -8.69 1 3 0 53 414.312 5 ↓

Analogs

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

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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 4 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 4.2 0.53 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 4.2 0.53 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 9.33 -10.26 1 3 0 53 334.51 6 ↓

Analogs

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Popular Name: (1R,2R)-N-(cyanomethyl)-2-(p-tolylsulfanylmethyl)cyclohexane-1-carboxamide (1R,2R)-N-(cyanomethyl)-2-(p-tol…

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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 100 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 100 0.47 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 100 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) 3.86 8.99 -9.78 1 3 0 53 302.443 5 ↓

Analogs

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Popular Name: (1R,2R)-N-(cyanomethyl)-2-[(4-hydroxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide (1R,2R)-N-(cyanomethyl)-2-[(4-hy…

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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 21 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 21 0.51 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 21 0.51 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) 2.94 5.45 -10.95 2 4 0 73 304.415 5 ↓

Analogs

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Popular Name: (1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide (1R,2R)-N-(cyanomethyl)-2-[(4-me…

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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 28 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 28 0.48 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 28 0.48 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 7.61 -10.65 1 4 0 62 318.442 6 ↓

Analogs

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Popular Name: (1R,2R)-2-[(4-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (1R,2R)-2-[(4-aminophenyl)sulfan…

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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 100 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 100 0.47 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 100 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) 2.49 6.19 -10.45 3 4 0 79 303.431 5 ↓

Analogs

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Popular Name: (1R,2R)-N-(cyanomethyl)-2-[(3-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (1R,2R)-N-(cyanomethyl)-2-[(3-fl…

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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 350 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 350 0.43 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 350 0.43 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) 3.56 8.38 -9.64 1 3 0 53 306.406 5 ↓

Analogs

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Popular Name: (1R,2R)-2-[(3-chlorophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (1R,2R)-2-[(3-chlorophenyl)sulfa…

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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 200 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 200 0.45 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 200 0.45 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) 4.07 8.83 -9.15 1 3 0 53 322.861 5 ↓

Analogs

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Popular Name: (1R,2R)-2-[(3-bromophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (1R,2R)-2-[(3-bromophenyl)sulfan…

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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 150 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 150 0.45 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 150 0.45 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 8.94 -9.1 1 3 0 53 367.312 5 ↓

Analogs

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Popular Name: (1R,2R)-N-(cyanomethyl)-2-[(3-hydroxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide (1R,2R)-N-(cyanomethyl)-2-[(3-hy…

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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 330 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 330 0.43 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 330 0.43 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) 2.91 5.46 -11.55 2 4 0 73 304.415 5 ↓

Analogs

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Popular Name: (1R,2R)-N-(cyanomethyl)-2-[(3-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide (1R,2R)-N-(cyanomethyl)-2-[(3-me…

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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 370 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 370 0.41 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 370 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) 3.45 7.61 -11.61 1 4 0 62 318.442 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(3-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (1R,2R)-2-[(3-aminophenyl)sulfan…

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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 700 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 700 0.41 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 700 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) 2.47 6.19 -10.54 3 4 0 79 303.431 5 ↓

Analogs

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Popular Name: (1R,2R)-N-(cyanomethyl)-2-[(3,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (1R,2R)-N-(cyanomethyl)-2-[(3,5-…

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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 280 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 280 0.42 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 280 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) 4.70 9.33 -8.22 1 3 0 53 357.306 5 ↓

Analogs

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

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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 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 110 0.44 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 110 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) 4.70 9.27 -9.49 1 3 0 53 357.306 5 ↓

Analogs

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Popular Name: (1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (1R,2R)-N-(cyanomethyl)-2-[(2,5-…

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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 150 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 150 0.43 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 150 0.43 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) 4.70 9.28 -9.21 1 3 0 53 357.306 5 ↓

Analogs

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Popular Name: (1R,2R)-N-(cyanomethyl)-2-[(2,4,5-trichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (1R,2R)-N-(cyanomethyl)-2-[(2,4,…

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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 460 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 460 0.39 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 460 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) 5.31 9.73 -8.54 1 3 0 53 391.751 5 ↓

Analogs

38602446
38602446
38602447
38602447
42375053
42375053

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Popular Name: 2-(cyclohexylmethylsulfanyl)-5-methyl-aniline 2-(cyclohexylmethylsulfanyl)-5-m…

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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) 4.52 8.26 -2.86 2 1 0 26 235.396 3 ↓

Analogs

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Popular Name: 4-(cyclohexylmethylsulfanyl)-3-methyl-aniline 4-(cyclohexylmethylsulfanyl)-3-m…

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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) 4.11 8.07 -3.18 2 1 0 26 235.396 3 ↓

Analogs

42375716
42375716

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Popular Name: 4-(cyclohexylmethylsulfanyl)-3-fluoro-aniline 4-(cyclohexylmethylsulfanyl)-3-f…

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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) 3.83 7.55 -5.19 2 1 0 26 239.359 3 ↓

Analogs

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Popular Name: 2-(cyclohexylmethylsulfanyl)-5-fluoro-aniline 2-(cyclohexylmethylsulfanyl)-5-f…

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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) 4.23 7.66 -2.85 2 1 0 26 239.359 3 ↓

Analogs

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Popular Name: 3-chloro-2-(cyclohexylmethylsulfanyl)aniline 3-chloro-2-(cyclohexylmethylsulf…

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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) 4.72 8.16 -3.42 2 1 0 26 255.814 3 ↓

Analogs

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Popular Name: 3-chloro-4-(cyclohexylmethylsulfanyl)aniline 3-chloro-4-(cyclohexylmethylsulf…

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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) 4.34 7.96 -4.05 2 1 0 26 255.814 3 ↓

Analogs

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Popular Name: 5-bromo-2-(cyclohexylmethylsulfanyl)aniline 5-bromo-2-(cyclohexylmethylsulfa…

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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) 4.88 8.22 -2.33 2 1 0 26 300.265 3 ↓

Parameters Provided:

ring.id = 189654
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 = 189654 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=189654&filter.purchasability=annotated

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