UCSF

ZINC26947390

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 11th, 2009 32 Yes

Popular Name: (2R)-2-amino-N-[6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexyl]-3-(4-hydroxyphenyl)propan (2R)-2-amino-N-[6-[[(2S)-2-amino…

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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) 0.45 0.1 -101.23 10 8 2 154 444.576 13 ↓
Hi High (pH 8-9.5) 0.45 -0.42 -60.49 9 8 1 152 443.568 13 ↓
Mid Mid (pH 6-8) 0.45 -0.56 -18.47 8 8 0 151 442.56 13 ↓
Mid Mid (pH 6-8) 0.45 -0.23 -55.08 9 8 1 152 443.568 13 ↓
Mid Mid (pH 6-8) 0.45 0.1 -101.21 10 8 2 154 444.576 13 ↓

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 410 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 410 0.28 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 410 0.28 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% )