UCSF

ZINC44358545

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 24th, 2010 37 No

Popular Name: N-[[(1S,4S,5R)-3-[2-(3-hydroxypropyl)-5-(m-tolyl)thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-4-yl] N-[[(1S,4S,5R)-3-[2-(3-hydroxypr…

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) 3.77 10.38 -22.97 2 8 0 100 535.695 8 ↓

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 19 0.29 Functional ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OX1R_HUMAN O43613 Orexin Receptor 1, Human 19 0.29 Functional ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 17 0.29 Functional ≤ 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.