UCSF

ZINC27555677

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 17th, 2009 18 Yes

Popular Name: allyl-methyl-BLAHol allyl-methyl-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) 2.94 6.79 -37.16 2 2 1 25 244.358 2 ↓
Hi High (pH 8-9.5) 2.94 4.82 -5.48 1 2 0 23 243.35 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 448 0.49 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 448 0.49 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 448 0.49 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 448 0.49 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1900 0.44 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1900 0.44 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1900 0.44 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 67 0.56 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 44 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 448 0.49 Binding ≤ 1μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 448 0.49 Binding ≤ 1μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 370 0.50 Binding ≤ 1μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 448 0.49 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 44 0.57 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 67 0.56 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 124 0.54 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1900 0.44 Binding ≤ 10μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 448 0.49 Binding ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 448 0.49 Binding ≤ 10μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 370 0.50 Binding ≤ 10μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 448 0.49 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1900 0.44 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1900 0.44 Binding ≤ 10μM
Z100491 Z100491 Sigma 2 Receptor 44 0.57 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1900 0.44 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 124 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CREB phosphorylation through the activation of CaMKII
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors
Ras activation uopn Ca2+ infux through NMDA receptor
Unblocking of NMDA receptor, glutamate binding and activation

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