| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 16th, 2008 | 34 | Yes |
Popular Name: N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxamide N-[(1S)-1-cyclohexylethyl]-2-phe…
| 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) | 4.90 | 11.76 | -46.04 | 3 | 5 | 1 | 62 | 457.642 | 6 | ↓ |
| Hi High (pH 8-9.5) | 4.90 | 10.34 | -9.7 | 2 | 5 | 0 | 57 | 456.634 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NK2R-1-E | Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2 | 0.36 | Binding ≤ 10μM |
| NK3R-1-E | Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3 | 0.35 | Binding ≤ 10μM |
| OPRM-1-E | Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 172 | 0.28 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| OPRM_HUMAN | P35372 | Mu Opioid Receptor, Human | 172 | 0.28 | Binding ≤ 1μM |
| NK2R_HUMAN | P21452 | Neurokinin 2 Receptor, Human | 2.4 | 0.35 | Binding ≤ 1μM |
| NK3R_HUMAN | P29371 | Neurokinin 3 Receptor, Human | 3.4 | 0.35 | Binding ≤ 1μM |
| OPRM_HUMAN | P35372 | Mu Opioid Receptor, Human | 172 | 0.28 | Binding ≤ 10μM |
| NK2R_HUMAN | P21452 | Neurokinin 2 Receptor, Human | 2.4 | 0.35 | Binding ≤ 10μM |
| NK3R_HUMAN | P29371 | Neurokinin 3 Receptor, Human | 3.4 | 0.35 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| G-protein activation | |
| Opioid Signalling | |
| Peptide ligand-binding receptors | |
| Tachykinin receptors bind tachykinins |
