UCSF

ZINC19376338

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2008 16 Yes

Popular Name: 2-(Piperazin-1-yl)quinoline 2-(Piperazin-1-yl)quinoline

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1245646-84-7 , 4774-24-7 , 4774-24-7; 5786-68-5 , 5786-68-5 , 5786-68-5, 4774-24-7 , 5786-68-5, 4774-24-7 [quipazine] , 928026-67-9 , [1245646-84-7] , [4774-24-7]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 1.68 6.11 -45.53 2 3 1 33 214.292 1 ↓
Hi High (pH 8-9.5) 1.68 4.81 -7.58 1 3 0 28 213.284 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 269 - 271 Enamine Building Blocks
MP 269...271 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
therap antidepressant, oxytocic MicroSource Spectrum
Warnings IRRITANT Matrix Scientific
Therapy Serotonin receptor agonist SMDC Life and Maybridge (building blocks)

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 3600 0.48 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7079 0.45 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3715 0.48 Binding ≤ 10μM
5HT1E-1-E Serotonin 1e (5-HT1e) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 230 0.58 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 230 0.58 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3467 0.48 Binding ≤ 10μM
5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 645 0.54 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 62 0.63 Binding ≤ 10μM
5HT3A-2-E Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 4 0.73 Binding ≤ 10μM
5HT3B-2-E Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 6 0.72 Binding ≤ 10μM
5HT3C-2-E Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.76 Binding ≤ 10μM
5HT3D-2-E Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.76 Binding ≤ 10μM
5HT3E-2-E Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.76 Binding ≤ 10μM
5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.48 Binding ≤ 10μM
5HT7R-2-E Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3033 0.48 Binding ≤ 10μM
SC6A4-2-E Serotonin Transporter (cluster #2 Of 4), Eukaryotic Eukaryotes 63 0.63 Binding ≤ 10μM
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.79 Functional ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.79 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.45 Functional ≤ 10μM
Z50597-10-O Rattus Norvegicus (cluster #10 Of 12), Other Other 204 0.59 Functional ≤ 10μM
Z80334-1-O NG108-15 (Neuroblastoma-glioma Hybrid Cells) (cluster #1 Of 1), Other Other 25 0.67 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 230 0.58 Binding ≤ 1μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 208 0.58 Binding ≤ 1μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 230 0.58 Binding ≤ 1μM
5HT1E_HUMAN P28566 Serotonin 1e (5-HT1e) Receptor, Human 230 0.58 Binding ≤ 1μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 230 0.58 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 130 0.60 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 17 0.68 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 17 0.68 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 200 0.59 Binding ≤ 1μM
5HT3A_MOUSE P23979 Serotonin 3a (5-HT3a) Receptor, Mouse 8.67 0.71 Binding ≤ 1μM
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 0.446683592 0.82 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 0.446683592 0.82 Binding ≤ 1μM
5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 0.446683592 0.82 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 0.446683592 0.82 Binding ≤ 1μM
5HT3B_MOUSE Q9JHJ5 Serotonin 3b (5-HT3b) Receptor, Mouse 8.67 0.71 Binding ≤ 1μM
5HT3C_HUMAN Q8WXA8 Serotonin 3c (5-HT3c) Receptor, Human 0.446683592 0.82 Binding ≤ 1μM
5HT3D_HUMAN Q70Z44 Serotonin 3d (5-HT3d) Receptor, Human 0.446683592 0.82 Binding ≤ 1μM
5HT3E_HUMAN A5X5Y0 Serotonin 3e (5-HT3e) Receptor, Human 0.446683592 0.82 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 31 0.66 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 1500 0.51 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 1445.43977 0.51 Binding ≤ 10μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 208 0.58 Binding ≤ 10μM
5HT1D_PIG P79400 Serotonin 1d (5-HT1d) Receptor, Pig 3715.35229 0.48 Binding ≤ 10μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 230 0.58 Binding ≤ 10μM
5HT1E_HUMAN P28566 Serotonin 1e (5-HT1e) Receptor, Human 230 0.58 Binding ≤ 10μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 230 0.58 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 130 0.60 Binding ≤ 10μM
5HT2A_BOVIN Q75Z89 Serotonin 2a (5-HT2a) Receptor, Bovin 3467.3685 0.48 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 17 0.68 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 200 0.59 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 17 0.68 Binding ≤ 10μM
5HT3A_MOUSE P23979 Serotonin 3a (5-HT3a) Receptor, Mouse 8.67 0.71 Binding ≤ 10μM
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 0.446683592 0.82 Binding ≤ 10μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 0.446683592 0.82 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 0.446683592 0.82 Binding ≤ 10μM
5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 0.446683592 0.82 Binding ≤ 10μM
5HT3B_MOUSE Q9JHJ5 Serotonin 3b (5-HT3b) Receptor, Mouse 8.67 0.71 Binding ≤ 10μM
5HT3C_HUMAN Q8WXA8 Serotonin 3c (5-HT3c) Receptor, Human 0.446683592 0.82 Binding ≤ 10μM
5HT3D_HUMAN Q70Z44 Serotonin 3d (5-HT3d) Receptor, Human 0.446683592 0.82 Binding ≤ 10μM
5HT3E_HUMAN A5X5Y0 Serotonin 3e (5-HT3e) Receptor, Human 0.446683592 0.82 Binding ≤ 10μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 3600 0.48 Binding ≤ 10μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 3033 0.48 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 31 0.66 Binding ≤ 10μM
Z80334 Z80334 NG108-15 (Neuroblastoma-glioma Hybrid Cells) 25 0.67 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 6309.57344 0.46 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 204 0.59 Functional ≤ 10μM
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 1 0.79 Functional ≤ 10μM
5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 1 0.79 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
Ligand-gated ion channel transport
Serotonin receptors

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