| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 22nd, 2006 | 25 | Yes |
Popular Name: LS-192912 LS-192912
1-isoquinolin-5-yl-3-(4-trifluoromethyl-benzyl)-urea
1-isoquinolin-5-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
| 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) | 3.80 | -0.27 | -10.86 | 2 | 4 | 0 | 54 | 345.324 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TRPV1-2-E | Vanilloid Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 5 | 0.46 | Binding ≤ 10μM |
| TRPV1-1-E | Vanilloid Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 5 | 0.46 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TRPV1_HUMAN | Q8NER1 | Vanilloid Receptor, Human | 4 | 0.47 | Binding ≤ 1μM |
| TRPV1_RAT | O35433 | Vanilloid Receptor, Rat | 24 | 0.43 | Binding ≤ 1μM |
| TRPV1_RAT | O35433 | Vanilloid Receptor, Rat | 24 | 0.43 | Binding ≤ 10μM |
| TRPV1_HUMAN | Q8NER1 | Vanilloid Receptor, Human | 4 | 0.47 | Binding ≤ 10μM |
| TRPV1_HUMAN | Q8NER1 | Vanilloid Receptor, Human | 2 | 0.49 | Functional ≤ 10μM |
| TRPV1_RAT | O35433 | Vanilloid Receptor, Rat | 9 | 0.45 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| TRP channels |
No pre-computed analogs available. Try a structural similarity search.