UCSF

ZINC00001689

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 15 Yes

Popular Name: MESCALINE MESCALINE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 54-04-6 , 5967-42-0 , 832-92-8 , [832-92-8]

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) 0.55 2.43 -55.51 3 4 1 55 212.269 5 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links 5HT2A_BOVIN; 5HT2A_CANFA; 5HT2A_CAVPO; 5HT2A_CRIGR; 5HT2A_HUMAN; 5HT2A_MACMU; 5HT2A_MOUSE; 5HT2A_PIG; 5HT2A_PONPY; 5HT2A_RAT ChEBI

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 6900 0.48 Binding ≤ 10μM
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 5500 0.49 Binding ≤ 10μM
5HT2C-3-E Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 380 0.60 Binding ≤ 10μM
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 551 0.58 Functional ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 795 0.57 Functional ≤ 10μM
5HT2C-1-E 5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic Eukaryotes 303 0.61 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 360 0.60 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 380 0.60 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 6900 0.48 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 2600 0.52 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 380 0.60 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 551 0.58 Functional ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 4000 0.50 Functional ≤ 10μM
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 795.1 0.57 Functional ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 302.8 0.61 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Serotonin receptors

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

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