UCSF

ZINC26653298

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2009 22 Yes

Popular Name: 3-(hydroxyBLAHyl)propanenitrile 3-(hydroxyBLAHyl)propanenitrile

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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) 2.86 7.96 -60.58 2 3 1 48 297.422 2 ↓
Hi High (pH 8-9.5) 2.86 5.77 -9.77 1 3 0 47 296.414 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 3 0.54 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 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 2.6 0.55 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.23 0.61 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.33 0.60 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 2.6 0.55 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.23 0.61 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.33 0.60 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% )