UCSF

ZINC19362713

Draw Identity 99% 90% 80% 70%

Substance Information

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-…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 67469-81-2 , 72-44-6 , 76778-22-8 , 9060-05-3

Download: MOL2 SDF SMILES Flexibase

Physical Representations

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 ↓

Activity (Go SEA)

Clustered Target Annotations
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
ChEMBL Target Annotations
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

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
Na+/Cl- dependent neurotransmitter transporters

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.