UCSF

ZINC13797973

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 15 No

Popular Name: [(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL [(3R)-7-NITRO-1,2,3,4-TETRAHYDRO…

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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) 0.78 1.32 -8.99 2 5 0 78 208.217 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.97e+00 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3900 0.50 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 47 0.68 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 240 0.62 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNMT_HUMAN P11086 Phenylethanolamine N-methyltransferase, Human 17 0.73 Binding ≤ 1μM
PNMT_BOVIN P10938 Phenylethanolamine N-methyltransferase, Bovin 240 0.62 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 3900 0.50 Binding ≤ 10μM
PNMT_HUMAN P11086 Phenylethanolamine N-methyltransferase, Human 17 0.73 Binding ≤ 10μM
PNMT_BOVIN P10938 Phenylethanolamine N-methyltransferase, Bovin 240 0.62 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

Rings

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