UCSF

ZINC28097794

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 24th, 2009 17 Yes

Popular Name: 1,2,3,4-Tetrahydro-3-methyl-8-phenylisoquinoline hydrochloride; 3-Methyl-8-phenyl-1,2,3,4-tetrahydroisoquinoline hydrochloride; Isoquinoline, 1,2,3,4-tetrahydro-3-methyl-8-phenyl-, hydrochloride; LS-86016 1,2,3,4-Tetrahydro-3-methyl-8-ph…

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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) 3.57 7.29 -3.1 1 1 0 12 223.319 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4220778 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 750 0.50 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 750 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 750 0.50 Binding ≤ 1μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 750 0.50 Binding ≤ 1μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 750 0.50 Binding ≤ 10μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 750 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (s) signalling events

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

No pre-computed analogs available. Try a structural similarity search.