UCSF

ZINC36221092

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 29 Yes

Popular Name: [(1S)-1-ethoxyethyl]-methoxy-methyl-BLAHol [(1S)-1-ethoxyethyl]-methoxy-met…

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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) 3.20 6.02 -57.38 2 5 1 52 398.523 4 ↓

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 7 0.39 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 559 0.30 Binding ≤ 10μM
OPRM-4-E Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 14 0.38 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 76 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 58.3 0.35 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 13.9 0.38 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1 0.43 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 58.3 0.35 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 13.9 0.38 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1 0.43 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 75.6 0.34 Functional ≤ 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% )