UCSF

ZINC36286762

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2009 31 Yes

Popular Name: dihydroxy(methyl)spiro[BLAH-BLAH,2'-tetralin]one dihydroxy(methyl)spiro[BLAH-BLAH…

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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) 2.59 6.46 -70.95 3 5 1 71 418.513 0 ↓
Hi High (pH 8-9.5) 2.59 4.78 -17.63 2 5 0 70 417.505 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 9 0.36 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 28 0.34 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 629 0.28 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 28 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 9.3 0.36 Binding ≤ 1μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 28 0.34 Binding ≤ 1μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 9.3 0.36 Binding ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 28 0.34 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 629 0.28 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 28 0.34 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% )