UCSF

ZINC12503940

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2008 11 Yes

Popular Name: 7-Iodo-1,2,3,4-tetrahydroisoquinoline 7-Iodo-1,2,3,4-tetrahydroisoquin…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 220247-85-8 , 72299-62-8

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) 2.55 4.26 -2.78 1 1 0 12 259.09 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 9.81e-02 g/l DrugBank-experimental

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 220 0.85 Binding ≤ 10μM
ADA2B-4-E Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 220 0.85 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 220 0.85 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 93 0.89 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 220 0.85 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 220 0.85 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 220 0.85 Binding ≤ 1μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 220 0.85 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 220 0.85 Binding ≤ 1μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 220 0.85 Binding ≤ 1μM
PNMT_HUMAN P11086 Phenylethanolamine N-methyltransferase, Human 40 0.94 Binding ≤ 1μM
PNMT_BOVIN P10938 Phenylethanolamine N-methyltransferase, Bovin 370 0.82 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 220 0.85 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 220 0.85 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 220 0.85 Binding ≤ 10μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 220 0.85 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 220 0.85 Binding ≤ 10μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 220 0.85 Binding ≤ 10μM
PNMT_HUMAN P11086 Phenylethanolamine N-methyltransferase, Human 40 0.94 Binding ≤ 10μM
PNMT_BOVIN P10938 Phenylethanolamine N-methyltransferase, Bovin 370 0.82 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
Catecholamine biosynthesis
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.