UCSF

ZINC13739975

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 24th, 2008 27 Yes

Popular Name: N-[(1R)-1-(4-aminophenyl)-2-pyrrolidin-1-yl-ethyl]-2-(3,4-dichlorophenyl)-N-methyl-acetamide N-[(1R)-1-(4-aminophenyl)-2-pyrr…

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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) 3.84 11.64 -43.51 3 4 1 51 407.365 6 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO1997020831A1 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 1 0.47 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 1 0.47 Functional ≤ 10μM
Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 5 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.65 0.48 Binding ≤ 1μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 4.5 0.43 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.65 0.48 Binding ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 4.5 0.43 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 0.65 0.48 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 4.5 0.43 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% )