UCSF

ZINC26494870

Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 28 Yes

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) 0.56 11.31 -96.38 1 6 2 60 379.508 9
Hi High (pH 8-9.5) 0.56 9.12 -31.57 0 6 1 58 378.5 9
Lo Low (pH 4.5-6) 0.56 11.72 -186.45 2 6 3 61 380.516 9

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 18 0.39 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 18 0.39 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 18 0.39 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 18 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 18 0.39 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 18 0.39 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 11 0.40 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 18 0.39 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 18 0.39 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 18 0.39 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 11 0.40 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 18 0.39 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% )