UCSF

ZINC05958016

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 20th, 2006 19 Yes

Popular Name: 1-[1-(2-chlorophenyl)-2-dimethylamino-ethyl]cyclohexan-1-ol 1-[1-(2-chlorophenyl)-2-dimethyl…

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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) 3.91 0.31 -31.79 2 2 1 24 282.835 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-2-E Alpha-1a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 523 0.46 Binding ≤ 10μM
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 640 0.46 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 205 0.49 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 13 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 523 0.46 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 125 0.51 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 13 0.58 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 177 0.50 Binding ≤ 1μM
Q63380_RAT Q63380 Transporter, Rat 640 0.46 Binding ≤ 1μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 523 0.46 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 125 0.51 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 177 0.50 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 13 0.58 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 640 0.46 Binding ≤ 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% )

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