UCSF

ZINC58245446

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 3rd, 2011 13 Yes

Popular Name: N-(2-phenylsulfanylethyl)acetamide N-(2-phenylsulfanylethyl)acetamide

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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) 1.52 4.73 -10.04 1 2 0 29 195.287 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTR1A-2-E Melatonin Receptor 1A (cluster #2 Of 2), Eukaryotic Eukaryotes 3802 0.58 Binding ≤ 10μM
MTR1B-2-E Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic Eukaryotes 339 0.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 338.844156 0.70 Binding ≤ 1μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 3801.89396 0.58 Binding ≤ 10μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 338.844156 0.70 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% )