UCSF

ZINC03847389

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 11 Yes

Popular Name: 1,2,3,4-Tetrahydroisoquinolin-7-ol 1,2,3,4-Tetrahydroisoquinolin-7-ol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 110192-19-3 , 30798-64-2 , 58196-33-1 , 66393-01-9 , 7651-83-4 , [30798-64-2] , [66393-01-9]

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) 0.99 1.72 -44.03 3 2 1 37 150.201 0 ↓
Hi High (pH 8-9.5) 4.83 10.59 -11.27 1 6 0 74 422.525 10 ↓

Vendor Notes

Note Type Comments Provided By
MP 194 - 196 Enamine Building Blocks
MP 194...196 Enamine Building Blocks
MP 206 - 208 Enamine Building Blocks
MP 206...208 Enamine Building Blocks
MP 216 - 218 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
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 2200 0.72 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2200 0.72 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 2200 0.72 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 2600 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 2200 0.72 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 2200 0.72 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 2200 0.72 Binding ≤ 10μM
PNMT_BOVIN P10938 Phenylethanolamine N-methyltransferase, Bovin 2600 0.71 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
G alpha (i) signalling events
G alpha (z) signalling events

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

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