| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 3rd, 2009 | 32 | Yes |
Popular Name: 3-(dimethylaminomethyl)-2-phenyl-N-[(1R)-1-phenylpropyl]quinoline-4-carboxamide 3-(dimethylaminomethyl)-2-phenyl…
None
| 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) | 4.55 | 13.52 | -41.76 | 2 | 4 | 1 | 46 | 424.568 | 7 | ↓ |
| Hi High (pH 8-9.5) | 4.55 | 10.46 | -8.99 | 1 | 4 | 0 | 45 | 423.56 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0804419A1; EP0940391A2; US5811553 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NK2R-1-E | Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 172 | 0.30 | Binding ≤ 10μM |
| NK3R-1-E | Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2 | 0.38 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NK2R_HUMAN | P21452 | Neurokinin 2 Receptor, Human | 172 | 0.30 | Binding ≤ 1μM |
| NK3R_HUMAN | P29371 | Neurokinin 3 Receptor, Human | 2.2 | 0.38 | Binding ≤ 1μM |
| NK2R_HUMAN | P21452 | Neurokinin 2 Receptor, Human | 172 | 0.30 | Binding ≤ 10μM |
| NK3R_HUMAN | P29371 | Neurokinin 3 Receptor, Human | 2.2 | 0.38 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (q) signalling events | |
| Tachykinin receptors bind tachykinins |
