| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 16th, 2009 | 31 | Yes |
Popular Name: 1-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-diazepin-3-yl)-3-(3-nitrilophenyl)urea 1-(1-methyl-2-oxo-5-phenyl-2,3-d…
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CAS Number: 145878-00-8
| 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) | 2.92 | 8.04 | -27.28 | 2 | 7 | 0 | 98 | 409.449 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | US5220018 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCKAR-1-E | Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3100 | 0.25 | Binding ≤ 10μM |
| GASR-1-E | Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 27 | 0.34 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GASR_HUMAN | P32239 | Cholecystokinin B Receptor, Human | 27 | 0.34 | Binding ≤ 1μM |
| CCKAR_RAT | P30551 | Cholecystokinin A Receptor, Rat | 3100 | 0.25 | Binding ≤ 10μM |
| GASR_HUMAN | P32239 | Cholecystokinin B Receptor, Human | 27 | 0.34 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (q) signalling events | |
| Gastrin-CREB signalling pathway via PKC and MAPK | |
| Peptide ligand-binding receptors |
