UCSF

ZINC66066658

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 25 Yes

Popular Name: 4-(5,7-dimethyl-2-methylsulfanyl-pyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl-N,N-dimethyl-aniline 4-(5,7-dimethyl-2-methylsulfanyl…

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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) 2.83 6.77 -20.22 0 6 0 68 376.507 4 ↓
Lo Low (pH 4.5-6) 2.83 7.55 -51.34 1 6 0 69 377.515 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT6R-1-E 5-hydroxytryptamine Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 37 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 37.1535229 0.42 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Serotonin receptors

Rings

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

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