UCSF

ZINC35953488

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 15th, 2009 37 Yes

Popular Name: Almorexant Almorexant

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1266467-63-3 , 871224-63-4 , 871224-64-5 , 913358-93-7 , [1266467-63-3]

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) 5.45 12.44 -12.26 1 5 0 51 512.572 9 ↓
Mid Mid (pH 6-8) 5.45 12.54 -47.4 2 5 1 52 513.58 9 ↓

Vendor Notes

Note Type Comments Provided By
Target OX Receptor Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OX1R-1-E Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.30 Binding ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OX1R_HUMAN O43613 Orexin Receptor 1, Human 13 0.30 Binding ≤ 1μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 8 0.31 Binding ≤ 1μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 13 0.30 Binding ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 8 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Orexin and neuropeptides FF and QRFP bind to their respective receptors

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

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