UCSF

ZINC03982174

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 29th, 2005 24 Yes

Popular Name: (R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol hydrochloride (R)-3-((2-(2-(4-Methylpiperidin-…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 201038-74-6 , 201038-74-6; 261901-57-9 , 261901-57-9 , [261901-57-9]

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) 2.59 6.06 -43.27 2 5 1 62 353.508 5 ↓
Hi High (pH 8-9.5) 2.59 6.83 -72.51 1 5 0 65 352.5 5 ↓

Vendor Notes

Note Type Comments Provided By
Target 5-HT Receptor Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT5A-1-E Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.42 Binding ≤ 10μM
5HT7R-2-E Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 10 0.47 Binding ≤ 10μM
Z50425-8-O Plasmodium Falciparum (cluster #8 Of 22), Other Other 10000 0.29 Functional ≤ 10μM
DRD2-8-E Dopamine D2 Receptor (cluster #8 Of 24), Eukaryotic Eukaryotes 316 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 316 0.38 Binding ≤ 1μM
5HT5A_HUMAN P47898 Serotonin 5a (5-HT5a) Receptor, Human 65 0.42 Binding ≤ 1μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 1 0.53 Binding ≤ 1μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 1 0.53 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 316 0.38 Binding ≤ 10μM
5HT5A_HUMAN P47898 Serotonin 5a (5-HT5a) Receptor, Human 65 0.42 Binding ≤ 10μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 1 0.53 Binding ≤ 10μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 1 0.53 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.29 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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