UCSF

ZINC27407699

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 51 No

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

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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) 1.55 1.74 -22.94 10 14 0 235 701.825 19 ↓
Mid Mid (pH 6-8) 1.55 2.07 -59.9 11 14 1 236 702.833 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 381 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 381 0.18 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 381 0.18 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% )