UCSF

ZINC13884805

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 28th, 2008 18 Yes

Popular Name: DNC006640 DNC006640

Find On: PubMed — Wikipedia — Google

Other Names:

beta-methylmelatonin

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) 1.77 4.29 -12.6 2 4 0 54 246.31 4 ↓

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 2 0.68 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.66 Binding ≤ 10μM
Z81346-1-O Melanophores (Melanophore Cells) (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 1.67 0.68 Binding ≤ 1μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 2.94 0.66 Binding ≤ 1μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 1.67 0.68 Binding ≤ 10μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 2.94 0.66 Binding ≤ 10μM
Z81346 Z81346 Melanophores (Melanophore Cells) 0.1 0.78 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% )