UCSF

ZINC02567731

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 29 No

Popular Name: (S)-3,4-Dichloro-N-(1-(3-isothiocyanatophenyl)-2-(1-pyrrolidinyl)ethyl)-N-methylbenzeneacetamide; 2-(3,4-Dichlorophenyl)-N-methyl-N-(1-(3-isothiocyanatophenyl)-2-(1-pyrrolidinyl)ethyl)acetamide; Benzeneacetamide, 3,4-dichloro-N-(1-(3-isothiocyanatophenyl) (S)-3,4-Dichloro-N-(1-(3-isothio…

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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) 6.11 14.27 -49.84 1 4 1 37 449.427 7 ↓

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 2 0.42 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1799 0.28 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 24 0.37 Functional ≤ 10μM
Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 15 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 2.21 0.42 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 2.21 0.42 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1799 0.28 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 23.8 0.37 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 11.1 0.38 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors

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