UCSF

ZINC27441943

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 16th, 2009 38 No

Popular Name: (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1-piperidyl)-1-piperidyl]et (2S)-N-[2-[3,5-bis(trifluorometh…

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) 6.80 17.35 -107.55 2 3 2 12 543.64 10 ↓
Hi High (pH 8-9.5) 6.80 14.71 -35.51 1 3 1 11 542.632 10 ↓
Mid Mid (pH 6-8) 6.81 17.46 -139.8 2 3 2 12 543.64 10 ↓
Mid Mid (pH 6-8) 6.81 14.96 -50.59 1 3 1 11 542.632 10 ↓

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 14 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 14 0.29 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 14 0.29 Binding ≤ 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% )