UCSF

ZINC26145426

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2009 15 Yes

Popular Name: (5aS,9aR)-N-methyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzothiophen-9a-amine (5aS,9aR)-N-methyl-5,5a,6,9-tetr…

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) 3.18 6.98 -33.96 2 1 1 17 220.361 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5071853; US5180736; US5276053 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 57 0.68 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104302 Z104302 Glutamate NMDA Receptor 57 0.68 Binding ≤ 1μM
Z104302 Z104302 Glutamate NMDA Receptor 57 0.68 Binding ≤ 10μM

Rings

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