UCSF

ZINC04027288

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 2nd, 2005 13 No

Popular Name: 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrobromide 1-methyl-1,2,3,4-tetrahydroisoqu…

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CAS Numbers: 27740-96-1 , 38221-21-5 , 525-72-4 , 59709-57-8 , 70681-20-8 , [59709-57-8]

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) 1.06 0.19 -45.11 4 3 1 57 180.227 0 ↓
Mid Mid (pH 6-8) 1.06 -1.12 -6.08 3 3 0 52 179.219 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 186 - 187 Enamine Building Blocks
MP 186-187 °C(lit.) Indofine
MP 186...187 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
therap prolactin-releasing factor MicroSource Spectrum

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 6400 0.56 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 5400 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 5400 0.57 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 6400 0.56 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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