UCSF

ZINC27407869

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 52 No

Popular Name: (2S)-N-[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4 (2S)-N-[(1S)-2-amino-1-[(4-hydro…

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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) 1.07 -1.08 -24.53 11 15 0 255 717.824 19 ↓
Mid Mid (pH 6-8) 1.07 -0.78 -62.24 12 15 1 257 718.832 19 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 77 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 77 0.19 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 77 0.19 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors

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