UCSF

ZINC53312850

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 29 Yes

Popular Name: N'-[(3-chlorophenyl)sulfonylBLAHyl]-N,N,N'-trimethyl-ethane-1,2-diamine N'-[(3-chlorophenyl)sulfonylBLAH…

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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) 3.36 7.95 -63.53 1 8 1 85 451.985 6 ↓
Hi High (pH 8-9.5) 3.36 5.49 -22.11 0 8 0 84 450.977 6 ↓

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 780 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 780 0.29 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.