UCSF

ZINC64549109

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 30 Yes

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

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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) 2.36 9.84 -43.6 0 8 -1 123 417.434 4 ↓
Hi High (pH 8-9.5) 2.94 10.07 -136.94 0 8 -2 129 416.426 4 ↓

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 83 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 24.3 0.36 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 24.3 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

No pre-computed analogs available. Try a structural similarity search.