UCSF

ZINC04118119

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 8th, 2005 17 Yes

Popular Name: LS-8429 LS-8429

Find On: PubMed — Wikipedia — Google

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) 2.66 5.58 -13.75 2 3 0 45 224.263 1 ↓

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 820 0.50 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 820 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 820 0.50 Binding ≤ 1μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 820 0.50 Binding ≤ 1μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 3000 0.45 Binding ≤ 10μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 3000 0.45 Binding ≤ 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.