UCSF

ZINC26947186

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 11th, 2009 41 No

Popular Name: (2S)-N'-[(1S)-2-(benzyl-methyl-amino)-1-(2-naphthylmethyl)-2-oxo-ethyl]-N-(3-fluorophenyl)pyrrolidin (2S)-N'-[(1S)-2-(benzyl-methyl-a…

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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) 5.05 15.01 -30.33 2 7 0 82 552.65 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.31 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.7 0.31 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.7 0.31 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 6.8 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Tachykinin receptors bind tachykinins

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