UCSF

ZINC26834527

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 10th, 2009 30 Yes

Popular Name: hydroxy-methyl-spiro[BLAH-BLAH,2'-tetralin]one hydroxy-methyl-spiro[BLAH-BLAH,2…

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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) 3.54 9.3 -62.79 2 4 1 51 402.514 0 ↓

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 8 0.38 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 88 0.33 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 130 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 8.3 0.38 Binding ≤ 1μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 88 0.33 Binding ≤ 1μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 2.8 0.40 Binding ≤ 1μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 8.3 0.38 Binding ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 88 0.33 Binding ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 2.8 0.40 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 130 0.32 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% )