UCSF

ZINC36323648

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 31 Yes

Popular Name: (2S,3S)-2-benzhydryl-N-[(3-methoxyphenyl)methyl]quinuclidin-3-amine (2S,3S)-2-benzhydryl-N-[(3-metho…

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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) 5.36 14.5 -36.63 2 3 1 26 413.585 7 ↓
Mid Mid (pH 6-8) 5.36 12.74 -36.6 2 3 1 29 413.585 7 ↓

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 20 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 20 0.35 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 20 0.35 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% )

No pre-computed analogs available. Try a structural similarity search.