UCSF

ZINC20281051

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2008 16 Yes

Popular Name: 4-phenyl-1,2,3,4-tetrahydroisoquinoline 4-phenyl-1,2,3,4-tetrahydroisoqu…

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CAS Numbers: 6109-35-9 , 75626-12-9 , 89160-45-2 , 95-62-5 , [75626-12-9]

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) 2.87 6.49 -2.76 1 1 0 12 209.292 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 222 - 224 Enamine Building Blocks
MP 222...224 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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 4200 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 4200 0.47 Binding ≤ 10μM

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