UCSF

ZINC27413379

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 45 No

Popular Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino] (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-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) 0.09 -2.39 -56.08 11 14 1 236 626.735 17 ↓
Mid Mid (pH 6-8) 0.09 -2.72 -19.02 10 14 0 235 625.727 17 ↓

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 60 0.22 Binding ≤ 10μM
Z100254-1-O Monoclonal Antibody (mAb) 3E7 (cluster #1 Of 1), Other Other 14 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100254 Z100254 Monoclonal Antibody (mAb) 3E7 13.7 0.24 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 60 0.22 Binding ≤ 1μM
Z100254 Z100254 Monoclonal Antibody (mAb) 3E7 13.7 0.24 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 60 0.22 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% )