UCSF

ZINC11597113

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 29th, 2008 14 Yes

Popular Name: (1S)-1-isobutyl-1,2,3,4-tetrahydroisoquinoline (1S)-1-isobutyl-1,2,3,4-tetrahyd…

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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) 2.42 0.27 -38.42 2 1 1 17 190.31 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5000 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 5000 0.53 Binding ≤ 10μM

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