UCSF

ZINC26742766

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2009 20 Yes

Popular Name: 1-[(1S)-2-dimethylamino-1-(3-methoxyphenyl)ethyl]cyclohexan-1-ol 1-[(1S)-2-dimethylamino-1-(3-met…

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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) 3.79 7.83 -35.44 2 3 1 34 278.416 5 ↓
Hi High (pH 8-9.5) 3.79 7.29 -4.2 1 3 0 33 277.408 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 150 0.48 Binding ≤ 10μM
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 620 0.43 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 316 0.46 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 190 0.47 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 620 0.43 Functional ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 150 0.48 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 208 0.47 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 190 0.47 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 88 0.49 Binding ≤ 1μM
Q63380_RAT Q63380 Transporter, Rat 620 0.43 Binding ≤ 1μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 150 0.48 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 208 0.47 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 190 0.47 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 88 0.49 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 620 0.43 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 620 0.43 Functional ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 190 0.47 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (12/13) signalling events
G alpha (q) signalling events
Na+/Cl- dependent neurotransmitter transporters

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