UCSF

ZINC13589372

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 13 Yes

Popular Name: 2-[(6-bromo-2-pyridyl)sulfanyl]-N,N-dimethyl-ethanamine 2-[(6-bromo-2-pyridyl)sulfanyl]-…

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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) 2.82 6.62 -34.94 1 2 1 17 262.196 4 ↓
Lo Low (pH 4.5-6) 2.82 6.92 -85.78 2 2 2 19 263.204 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-2-E Serotonin 1a (5-HT1a) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 133 0.74 Binding ≤ 10μM
5HT2A-3-E Serotonin 2a (5-HT2a) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 270 0.71 Binding ≤ 10μM
5HT7R-3-E Serotonin 7 (5-HT7) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 4 0.90 Binding ≤ 10μM
DRD2-12-E Dopamine D2 Receptor (cluster #12 Of 24), Eukaryotic Eukaryotes 870 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 870 0.65 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 133 0.74 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 37 0.80 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 270 0.71 Binding ≤ 1μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 37 0.80 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 870 0.65 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 37 0.80 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 133 0.74 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 270 0.71 Binding ≤ 10μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 37 0.80 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
Serotonin receptors

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

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