UCSF

ZINC01491112

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2004 28 Yes

Popular Name: 5-[(1S,2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-2-yl]-3-(p-tolyl)isoxazole 5-[(1S,2S,3S,5R)-3-(4-chlorophen…

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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) 6.04 12.92 -49.23 1 3 1 30 393.938 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 1710 0.29 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 1710 0.29 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 1030 0.30 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 522 0.31 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 5740 0.26 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 5741 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 4.09 0.42 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 4.09 0.42 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 522 0.31 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 522 0.31 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 4.09 0.42 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 4.09 0.42 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 1030 0.30 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1030 0.30 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 522 0.31 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 522 0.31 Binding ≤ 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.