UCSF

ZINC28101849

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 24th, 2009 18 Yes

Popular Name: 1,2,3,4-Tetrahydro-2,3-dimethyl-8-phenylisoquinoline hydrobromide; 2,3-Dimethyl-8-phenyl-1,2,3,4-tetrahydroisoquinoline hydrobromide; Isoquinoline, 1,2,3,4-tetrahydro-2,3-dimethyl-8-phenyl-, hydrobromide; LS-85961 1,2,3,4-Tetrahydro-2,3-dimethyl-…

Find On: PubMed — Wikipedia — Google

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) 3.81 10.71 -33.28 1 1 1 4 238.354 1 ↓
Mid Mid (pH 6-8) 3.81 8.35 -3.71 0 1 0 3 237.346 1 ↓

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 1800 0.45 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 1800 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 1800 0.45 Binding ≤ 10μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 1800 0.45 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.