UCSF

ZINC38334038

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 15th, 2010 30 Yes

Popular Name: 3-(2-chlorobenzylamino)-2-benzhydrylquinuclidine 3-(2-chlorobenzylamino)-2-benzhy…

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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) 5.95 15.8 -103.82 3 2 2 21 419.012 6 ↓
Mid Mid (pH 6-8) 5.95 13.79 -32.84 2 2 1 20 418.004 6 ↓
Mid Mid (pH 6-8) 5.95 15.15 -35.67 2 2 1 16 418.004 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 2), Eukaryotic Eukaryotes 9 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 8.5 0.38 Binding ≤ 1μM
NK1R_RAT P14600 Neurokinin 1 Receptor, Rat 110 0.32 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 8.5 0.38 Binding ≤ 10μM
NK1R_RAT P14600 Neurokinin 1 Receptor, Rat 110 0.32 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.