| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 31st, 2008 | 22 | Yes |
Popular Name: CP-99,994 CP-99,994
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) | 3.26 | 7.21 | -39.62 | 3 | 3 | 1 | 38 | 297.422 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.26 | 7.29 | -32.15 | 3 | 3 | 1 | 38 | 297.422 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 3.26 | 8.51 | -109.61 | 4 | 3 | 2 | 42 | 298.43 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | US5721255 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NK1R-1-E | Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1 | 0.57 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NK1R_HUMAN | P25103 | Neurokinin 1 Receptor, Human | 0.17 | 0.62 | Binding ≤ 1μM |
| NK1R_HUMAN | P25103 | Neurokinin 1 Receptor, Human | 0.17 | 0.62 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (q) signalling events | |
| Tachykinin receptors bind tachykinins |
