UCSF

ZINC53257919

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2010 30 Yes

Popular Name: oxan oxan

Find On: PubMed — Wikipedia — Google

CAS Number: 98206-10-1

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) 1.95 4.02 -15.6 2 7 0 74 415.465 6 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0423802A1; EP0423802B1; EP0434561A2; EP0434561B1; EP0466585A1; EP0478954A1; EP0478954B1; EP0605033A1; EP0605033B1; EP0660832A1; EP0660832B1; EP0673375A1; EP0673375B1; EP0710481A1; EP0786459A1; EP0861251A1; EP0866790A1; EP0880528A1; EP0880529A1; EP090631 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 2.9 0.40 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 2.9 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Serotonin receptors

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