| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 29th, 2009 | 23 | Yes |
Popular Name: (R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methylimidazolidin-4-one (R)-5-(2-cyclohexylethyl)-5-(cyc…
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CAS Number: 856877-71-9
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 4.66 | 11.83 | -36.3 | 3 | 4 | 1 | 60 | 320.501 | 5 | ↓ |
| Mid Mid (pH 6-8) | 4.79 | 11.88 | -37.57 | 3 | 4 | 1 | 58 | 320.501 | 5 | ↓ |
| Mid Mid (pH 6-8) | 4.79 | 11.93 | -5.49 | 2 | 4 | 0 | 56 | 319.493 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1-1-E | Beta-secretase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 605 | 0.38 | Binding ≤ 10μM |
| CATD-1-E | Cathepsin D (cluster #1 Of 1), Eukaryotic | Eukaryotes | 740 | 0.37 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 605 | 0.38 | Binding ≤ 1μM |
| CATD_HUMAN | P07339 | Cathepsin D, Human | 740 | 0.37 | Binding ≤ 1μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 2600 | 0.34 | Binding ≤ 10μM |
| CATD_HUMAN | P07339 | Cathepsin D, Human | 740 | 0.37 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Collagen degradation | |
| Metabolism of Angiotensinogen to Angiotensins | |
| MHC class II antigen presentation |
No pre-computed analogs available. Try a structural similarity search.