UCSF

ZINC28824685

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 37 Yes

Popular Name: (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclohexylmethyl)-N-methyl-4-phenyl-pyrrolidin (3R,4S)-N-[[3,5-bis(trifluoromet…

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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) 7.40 17.34 -45.82 1 3 1 25 527.573 8 ↓
Hi High (pH 8-9.5) 7.40 15.05 -9.34 0 3 0 24 526.565 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 62 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 62 0.27 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 62 0.27 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% )