UCSF

ZINC03872882

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 31 Yes

Popular Name: DNC004982 DNC004982

Find On: PubMed — Wikipedia — Google

CAS Number: 121264-04-8

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) 4.05 14.52 -73.11 1 6 0 74 465.377 9 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5229414 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 2.69 0.39 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 2.69 0.39 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 7.4 0.37 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% )

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