UCSF

ZINC00985328

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 1st, 2005 15 Yes

Popular Name: 2-benzothiazol-2-ylsulfanyl-N,N-dimethyl-ethanamine 2-benzothiazol-2-ylsulfanyl-N,N-…

Find On: PubMed — Wikipedia — Google

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) 3.12 -0.54 -43.33 1 2 1 17 239.389 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 830 0.57 Binding ≤ 10μM
5HT2A-3-E Serotonin 2a (5-HT2a) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 1000 0.56 Binding ≤ 10μM
5HT7R-2-E Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 84 0.66 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 830 0.57 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 1000 0.56 Binding ≤ 1μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 84 0.66 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 830 0.57 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 1000 0.56 Binding ≤ 10μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 84 0.66 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
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.