UCSF

ZINC26941482

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 11th, 2009 40 No

Popular Name: (2S)-N'-[(1S)-2-(benzyl-methyl-amino)-1-(2-naphthylmethyl)-2-oxo-ethyl]-N-phenyl-pyrrolidine-1,2-dic (2S)-N'-[(1S)-2-(benzyl-methyl-a…

Find On: PubMed — Wikipedia — Google

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) 4.91 15.6 -21.96 2 7 0 82 534.66 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 0.32 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.88 0.32 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.88 0.32 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 5 0.29 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% )