UCSF

ZINC01996368

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 17 Yes

Popular Name: 4365 CT; BRN 0179917; Indole, 3-(2-(dimethylamino)ethyl)-5-methoxy-2-methyl-; LS-82938; Methyl-2-methoxy-5-N-dimethyltryptamine 4365 CT; BRN 0179917; Indole, 3-…

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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) 2.55 1.3 -38 2 3 1 29 233.335 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 200 0.55 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 250 0.54 Binding ≤ 10μM
5HT1E-1-E Serotonin 1e (5-HT1e) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.47 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4020 0.44 Binding ≤ 10μM
5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 89 0.58 Binding ≤ 10μM
5HT7R-2-E Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 145 0.56 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 6380 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 200 0.55 Binding ≤ 1μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 250 0.54 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 60 0.59 Binding ≤ 1μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 145 0.56 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 6380 0.43 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 200 0.55 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 250 0.54 Binding ≤ 10μM
5HT1E_HUMAN P28566 Serotonin 1e (5-HT1e) Receptor, Human 1800 0.47 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 4020 0.44 Binding ≤ 10μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 60 0.59 Binding ≤ 10μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 1260 0.49 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (s) signalling events
Na+/Cl- dependent neurotransmitter transporters
Serotonin receptors

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