UCSF

ZINC13588138

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 28 Yes

Popular Name: (2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-2-(2-thienylmethylamino)butan-1- (2S)-1-(6,7-dimethoxy-3,4-dihydr…

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) 3.45 8.59 -11.96 1 5 0 51 402.56 7 ↓

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 1130 0.30 Binding ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.38 Binding ≤ 10μM
OX1R-1-E Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1130 0.30 Functional ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OX2R_HUMAN O43614 Orexin Receptor 2, Human 25 0.38 Binding ≤ 1μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 1130 0.30 Binding ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 25 0.38 Binding ≤ 10μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 1130 0.30 Functional ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 25 0.38 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% )