UCSF

ZINC56738518

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 8th, 2011 22 Yes

Popular Name: methoxy(methyl)BLAHone methoxy(methyl)BLAHone

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Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

    None

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) 1.59 6.82 -49.17 1 4 1 40 300.378 1 ↓
Mid Mid (pH 6-8) 1.59 5.05 -11.67 0 4 0 39 299.37 1 ↓

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 16 0.50 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 16 0.50 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 16 0.50 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 16 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.2 0.62 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.2 0.62 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.2 0.62 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.2 0.62 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.2 0.62 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.2 0.62 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.2 0.62 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.2 0.62 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.