UCSF

ZINC13479194

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 26 Yes

Popular Name: 3-O-Methylnaltrexone; LS-183742; Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-14-hydroxy-3-methoxy-, (5alpha)-; Morphinan-6-one, 17-(cyclopropylmethyl)-4,5alpha-epoy-14-hydroxy-3-methoxy-; N-Cyclopropylmethylnoroxycodone; Naltrexone-3-methyl ether; O 3-O-Methylnaltrexone; LS-183742;…

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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) 1.66 6.95 -59.31 2 5 1 60 356.442 3 ↓

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 272 0.35 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 410 0.34 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 96 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 1000 0.32 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 128 0.37 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 85.6 0.38 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 1000 0.32 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 128 0.37 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 85.6 0.38 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% )