| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 3rd, 2011 | 29 | Yes |
Popular Name: [5-(4-chlorophenyl)-2-methyl-pyrazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone [5-(4-chlorophenyl)-2-methyl-pyr…
| 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) | 4.01 | 10.12 | -9.25 | 0 | 6 | 0 | 51 | 410.905 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NK1R-1-E | Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2200 | 0.27 | Binding ≤ 10μM |
| NK2R-1-E | Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 10000 | 0.24 | Binding ≤ 10μM |
| NK3R-1-E | Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 540 | 0.30 | Binding ≤ 10μM |
| NK3R-1-E | Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 180 | 0.33 | Functional ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3000 | 0.27 | ADME/T ≤ 10μM |
| CP2CJ-1-E | Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6000 | 0.25 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NK3R_HUMAN | P29371 | Neurokinin 3 Receptor, Human | 540 | 0.30 | Binding ≤ 1μM |
| NK1R_HUMAN | P25103 | Neurokinin 1 Receptor, Human | 2200 | 0.27 | Binding ≤ 10μM |
| NK2R_HUMAN | P21452 | Neurokinin 2 Receptor, Human | 10000 | 0.24 | Binding ≤ 10μM |
| NK3R_HUMAN | P29371 | Neurokinin 3 Receptor, Human | 540 | 0.30 | Binding ≤ 10μM |
| NK3R_RAT | P16177 | Neurokinin 3 Receptor, Rat | 3700 | 0.26 | Binding ≤ 10μM |
| NK3R_HUMAN | P29371 | Neurokinin 3 Receptor, Human | 180 | 0.33 | Functional ≤ 10μM |
| CP2CJ_HUMAN | P33261 | Cytochrome P450 2C19, Human | 6000 | 0.25 | ADME/T ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 3000 | 0.27 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| G alpha (q) signalling events | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Tachykinin receptors bind tachykinins | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.