UCSF

ZINC27554599

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 17th, 2009 20 Yes

Popular Name: 3-(hydroxy-dimethyl-BLAHyl)propanenitrile 3-(hydroxy-dimethyl-BLAHyl)propa…

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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) 2.38 7.05 -55.52 2 3 1 48 271.384 2 ↓
Hi High (pH 8-9.5) 2.38 5.14 -10.31 1 3 0 47 270.376 2 ↓

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 10 0.56 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 9800 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 9.8 0.56 Binding ≤ 1μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 0.4 0.66 Binding ≤ 1μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 4.2 0.59 Binding ≤ 1μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 9.8 0.56 Binding ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 0.4 0.66 Binding ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 4.2 0.59 Binding ≤ 10μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 9800 0.35 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% )