UCSF

ZINC29338023

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 12th, 2009 21 Yes

Popular Name: dihydroxy(methyl)BLAHone dihydroxy(methyl)BLAHone

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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) 1.33 3.55 -50.68 3 4 1 62 288.367 0 ↓
Hi High (pH 8-9.5) 1.33 1.28 -9.25 2 4 0 61 287.359 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 3 0.57 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.2 0.65 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.2 0.65 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.2 0.65 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.2 0.65 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.2 0.65 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.2 0.65 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.2 0.65 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.2 0.65 Binding ≤ 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% )