UCSF

ZINC19370042

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2008 16 Yes

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

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CAS Numbers: 118864-75-8 , 180272-45-1 , 22990-19-8 , 3297-72-1 , 5464-92-6 , 869884-00-4 , [118864-75-8] , [22990-19-8] , [33209-01-7]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 3.27 6.84 -3.14 1 1 0 12 209.292 1 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
MP 96 - 98 Enamine Building Blocks
MP 96...98 Enamine Building Blocks
Purity 97% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PCP-1-E Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.50 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2000 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 1900 0.50 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 2000 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Intrinsic Pathway

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