| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 12th, 2009 | 15 | Yes |
Popular Name: (3S)-7-bromo-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline (3S)-7-bromo-3-(trifluoromethyl)…
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CAS Number: 223916-04-9
| 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) | 3.19 | 4.91 | -3.16 | 1 | 1 | 0 | 12 | 280.087 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA2A-3-E | Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic | Eukaryotes | 4350 | 0.50 | Binding ≤ 10μM |
| PNMT-1-E | Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3200 | 0.51 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PNMT_BOVIN | P10938 | Phenylethanolamine N-methyltransferase, Bovin | 520 | 0.59 | Binding ≤ 1μM |
| ADA2A_HUMAN | P08913 | Alpha-2a Adrenergic Receptor, Human | 4350 | 0.50 | Binding ≤ 10μM |
| PNMT_HUMAN | P11086 | Phenylethanolamine N-methyltransferase, Human | 3200 | 0.51 | Binding ≤ 10μM |
| PNMT_BOVIN | P10938 | Phenylethanolamine N-methyltransferase, Bovin | 520 | 0.59 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adrenaline signalling through Alpha-2 adrenergic receptor | |
| Adrenaline,noradrenaline inhibits insulin secretion | |
| Adrenoceptors | |
| Catecholamine biosynthesis | |
| G alpha (i) signalling events | |
| G alpha (z) signalling events |
No pre-computed analogs available. Try a structural similarity search.