UCSF

ZINC45497062

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 31st, 2010 38 Yes

Popular Name: (2S)-N-butyl-2-[(1S)-1-[2-(3,4-difluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]- (2S)-N-butyl-2-[(1S)-1-[2-(3,4-d…

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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) 6.24 12.77 -12.42 1 5 0 51 522.636 11 ↓
Mid Mid (pH 6-8) 6.24 14.62 -47.12 2 5 1 52 523.644 11 ↓

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 1906 0.21 Binding ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OX2R_HUMAN O43614 Orexin Receptor 2, Human 19 0.28 Binding ≤ 1μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 1906 0.21 Binding ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 19 0.28 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% )