UCSF

ZINC36221773

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 38 No

Popular Name: (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(1R)-2-[[(1S)-2-amino-1-methyl-2-oxo-et (2S)-2-[[(2S)-2-amino-3-(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) -1.51 -2.12 -69.19 9 11 1 195 546.67 14 ↓
Mid Mid (pH 6-8) -1.51 -1.81 -24.6 8 11 0 194 545.662 14 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 900 0.22 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 17 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 900 0.22 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 17 0.29 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 900 0.22 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 17 0.29 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% )