UCSF

ZINC01608488

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 31 Yes

Popular Name: (2S,4aS,6aR,7R,9S,10aR,10bR)-9-acetoxy-2-(3-furyl)-4,10-diketo-6a,10b-dimethyl-2,4a,5,6,7,8,9,10a-oc (2S,4aS,6aR,7R,9S,10aR,10bR)-9-a…

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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 10.98 -15.03 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-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.37 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_HUMAN P41145 Kappa Opioid Receptor, Human 1.3 0.40 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 4.5 0.38 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% )