UCSF

ZINC22778519

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 20th, 2008 27 Yes

Popular Name: (1S)-5-methoxy-N-[2-[4-(2-pyridyl)piperazin-1-yl]ethyl]tetralin-1-amine (1S)-5-methoxy-N-[2-[4-(2-pyridy…

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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) 2.29 7.91 -90.31 3 5 2 46 368.525 6 ↓
Mid Mid (pH 6-8) 2.29 7.62 -48.9 2 5 1 45 367.517 6 ↓
Lo Low (pH 4.5-6) 2.29 10.97 -136.3 3 5 2 46 368.525 6 ↓
Lo Low (pH 4.5-6) 2.29 8.92 -102.72 3 5 2 43 368.525 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 49 0.38 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 9140 0.26 Binding ≤ 10μM
5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 9140 0.26 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 9140 0.26 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 95 0.36 Binding ≤ 10μM
ADA2B-2-E Alpha-2b Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 95 0.36 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 95 0.36 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 725 0.32 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 1850 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 725 0.32 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 95 0.36 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 95 0.36 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 95 0.36 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 49 0.38 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 725 0.32 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 95 0.36 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 95 0.36 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 95 0.36 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1850 0.30 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 49 0.38 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 9140 0.26 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 9140 0.26 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 9140 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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