UCSF

ZINC13826831

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 31 Yes

Popular Name: 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethylBLAH 2-[4-(1H-indol-3-yl)-3,6-dihydro…

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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) 4.46 9.08 -16.11 1 5 0 56 429.545 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.38 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.38 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.38 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 8 0.37 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 81 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 8 0.37 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 81 0.32 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 4.3 0.38 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 4.3 0.38 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 4.3 0.38 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 0.6 0.42 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 8 0.37 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 81 0.32 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 4.3 0.38 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 4.3 0.38 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 4.3 0.38 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 0.6 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
G alpha (q) signalling events
Serotonin receptors

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

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