UCSF

ZINC22442002

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 16th, 2008 26 Yes

Popular Name: 2-[[[(2S,3S)-2-phenyl-3-piperidyl]amino]methyl]-4-(trifluoromethoxy)phenol 2-[[[(2S,3S)-2-phenyl-3-piperidy…

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) 4.14 5.9 -38.99 4 4 1 58 367.391 6 ↓
Hi High (pH 8-9.5) 4.14 6.4 -46.28 3 4 0 61 366.383 6 ↓
Mid Mid (pH 6-8) 4.14 5.45 -39.67 4 4 1 58 367.391 6 ↓

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 1), Eukaryotic Eukaryotes 11 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 10.87 0.43 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% )