UCSF

ZINC26572197

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 43 No

Popular Name: 1-[2-[(3S)-3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenyl-piperidine- 1-[2-[(3S)-3-(4-fluorophenyl)-1-…

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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) 3.60 12.58 -70.76 3 8 1 96 590.716 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 23 0.25 Binding ≤ 10μM
NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 235 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 23.3 0.25 Binding ≤ 1μM
NK2R_MOUSE P30549 Neurokinin 2 Receptor, Mouse 235 0.22 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 23.3 0.25 Binding ≤ 10μM
NK2R_MOUSE P30549 Neurokinin 2 Receptor, Mouse 235 0.22 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% )