UCSF

ZINC00005608

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 18 Yes

Popular Name: Agomelatine Agomelatine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 138112-76-2 , [138112-76-2]

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) 2.46 -0.43 -12.34 1 3 0 38 243.306 4 ↓

Vendor Notes

Note Type Comments Provided By
Target 5-HT Receptor Selleck Chemicals
ALOGPS_SOLUBILITY 7.76e-03 g/l DrugBank-approved
Purity 95% Fluorochem
Indications Antidepressant KeyOrganics Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
MTR1B-2-E Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.62 Functional ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.62 Functional ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.62 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 0.53 0.72 Binding ≤ 1μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 0.1 0.78 Binding ≤ 1μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 0.53 0.72 Binding ≤ 1μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 0.1 0.78 Binding ≤ 1μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 0.53 0.72 Binding ≤ 1μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 0.1 0.78 Binding ≤ 10μM
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 0.53 0.72 Binding ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 0.53 0.72 Binding ≤ 10μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 0.1 0.78 Binding ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 0.53 0.72 Binding ≤ 10μM
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 10.1 0.62 Functional ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 10.1 0.62 Functional ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 10.1 0.62 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (i) signalling events

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

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