| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 16th, 2008 | 33 | Yes |
Popular Name: BRD-K11634954-300-01-8 BRD-K11634954-300-01-8
Find On: PubMed — Wikipedia — Google
CAS Number: 77862-93-2
1-(2-(BIS-(4-FLUOROPHENYL)METHOXY)ETHYL)-4-(3-PHENYL-2-PROPENYL)PIPERAZINE DIHYDROCHLORIDE
| 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) | 6.07 | 15.09 | -44.26 | 1 | 3 | 1 | 17 | 449.565 | 9 | ↓ |
| Hi High (pH 8-9.5) | 6.07 | 12.77 | -6.89 | 0 | 3 | 0 | 16 | 448.557 | 9 | ↓ |
| Mid Mid (pH 6-8) | 6.07 | 15.05 | -42.25 | 1 | 3 | 1 | 17 | 449.565 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| OPRK-1-E | Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 1770 | 0.24 | Binding ≤ 10μM |
| OPRM-1-E | Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 2690 | 0.24 | Binding ≤ 10μM |
| SC6A3-2-E | Dopamine Transporter (cluster #2 Of 3), Eukaryotic | Eukaryotes | 1 | 0.38 | Binding ≤ 10μM |
| SC6A4-2-E | Serotonin Transporter (cluster #2 Of 4), Eukaryotic | Eukaryotes | 135 | 0.29 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 51 | 0.31 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 576 | 0.26 | Functional ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 576 | 0.26 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 0.9 | 0.38 | Binding ≤ 1μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 135 | 0.29 | Binding ≤ 1μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 51 | 0.31 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 0.9 | 0.38 | Binding ≤ 10μM |
| OPRK_HUMAN | P41145 | Kappa Opioid Receptor, Human | 1770 | 0.24 | Binding ≤ 10μM |
| OPRM_HUMAN | P35372 | Mu Opioid Receptor, Human | 2690 | 0.24 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 135 | 0.29 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 51 | 0.31 | Binding ≤ 10μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 1.82 | 0.37 | Functional ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 576 | 0.26 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| G alpha (i) signalling events | |
| G-protein activation | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Opioid Signalling | |
| Peptide ligand-binding receptors |
No pre-computed analogs available. Try a structural similarity search.