UCSF

ZINC13446393

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 19th, 2008 27 Yes

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

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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) 5.42 14.01 -50.39 1 3 1 25 426.795 6 ↓

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 58 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 57.8 0.38 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 57.8 0.38 Binding ≤ 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% )