UCSF

ZINC36126876

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 25 No

Popular Name: dimethyl(nonyl)BLAHol dimethyl(nonyl)BLAHol

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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) 6.88 11.74 -38.99 2 2 1 25 344.563 8 ↓

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 2934 0.31 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2265 0.32 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 126 0.39 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 12 0.44 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 4146 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 126 0.39 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 12 0.44 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 2934 0.31 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 4146 0.30 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 2265 0.32 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 126 0.39 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1379 0.33 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 12 0.44 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% )