UCSF

ZINC13607517

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 31 Yes

Popular Name: DNC006847 DNC006847

Find On: PubMed — Wikipedia — Google

Other Names:

Salvinorin A (ester)

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) 2.80 10.66 -11.94 0 8 0 109 432.469 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRK-3-E Kappa Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
OPRK-3-E Kappa Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 140 0.31 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.37 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 531 0.28 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 244 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1.3 0.40 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 163 0.31 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1.3 0.40 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 163 0.31 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 4.5 0.38 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 244 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Peptide ligand-binding receptors

Analogs ( Draw Identity 99% 90% 80% 70% )