In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
October 31st, 2008 | 31 | Yes |
Popular Name: 1-(2-(Benzhydryloxy)ethyl)-4-(3-phenylpropyl)piperazine maleate 1-(2-(Benzhydryloxy)ethyl)-4-(3-…
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CAS Numbers: 67469-81-2 , 72-44-6 , 76778-22-8 , 9060-05-3
1-(2-(Benzhydryloxy)ethyl)-4-(3-phenylpropyl)piperazinemaleate
1-(2-(diphenylmethoxy)ethyl)-4-(3-phenylpropyl)piperazine maleate
1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride
1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazinediium dichloride; GBR 12935 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) | 5.72 | 15.1 | -38.71 | 1 | 3 | 1 | 17 | 415.601 | 10 | ↓ |
Hi High (pH 8-9.5) | 5.72 | 12.86 | -5.54 | 0 | 3 | 0 | 16 | 414.593 | 10 | ↓ |
Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
SC6A2-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 630 | 0.28 | Binding ≤ 10μM |
SC6A3-2-E | Dopamine Transporter (cluster #2 Of 3), Eukaryotic | Eukaryotes | 73 | 0.32 | Binding ≤ 10μM |
SC6A4-3-E | Serotonin Transporter (cluster #3 Of 4), Eukaryotic | Eukaryotes | 623 | 0.28 | Binding ≤ 10μM |
SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 17 | 0.35 | Binding ≤ 10μM |
SC6A2-1-E | Norepinephrine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1261 | 0.27 | Functional ≤ 10μM |
SC6A3-1-E | Dopamine Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4 | 0.38 | Functional ≤ 10μM |
SC6A4-1-E | Serotonin Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 298 | 0.29 | Functional ≤ 10μM |
Z50597-1-O | Rattus Norvegicus (cluster #1 Of 5), Other | Other | 4 | 0.38 | Binding ≤ 10μM |
Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 3162 | 0.25 | Functional ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 18 | 0.35 | Binding ≤ 1μM |
SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 1 | 0.41 | Binding ≤ 1μM |
SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 165 | 0.31 | Binding ≤ 1μM |
Z50597 | Z50597 | Rattus Norvegicus | 290 | 0.30 | Binding ≤ 1μM |
SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 289 | 0.30 | Binding ≤ 1μM |
SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 620 | 0.28 | Binding ≤ 1μM |
SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 17 | 0.35 | Binding ≤ 1μM |
SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 18 | 0.35 | Binding ≤ 10μM |
SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 1 | 0.41 | Binding ≤ 10μM |
SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 165 | 0.31 | Binding ≤ 10μM |
Z50597 | Z50597 | Rattus Norvegicus | 290 | 0.30 | Binding ≤ 10μM |
SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 289 | 0.30 | Binding ≤ 10μM |
SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 2090 | 0.26 | Binding ≤ 10μM |
SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 17 | 0.35 | Binding ≤ 10μM |
SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 298 | 0.29 | Functional ≤ 10μM |
SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 1261 | 0.27 | Functional ≤ 10μM |
Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.23 | Functional ≤ 10μM |
SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 298 | 0.29 | Functional ≤ 10μM |
SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 289 | 0.30 | Functional ≤ 10μM |
Description | Species |
---|---|
Dopamine clearance from the synaptic cleft | |
Na+/Cl- dependent neurotransmitter transporters |
No pre-computed analogs available. Try a structural similarity search.