UCSF

ZINC19364273

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2008 30 Yes

Popular Name: (2R,3R)-2-benzhydryl-N-[(2-iodophenyl)methyl]quinuclidin-3-amine (2R,3R)-2-benzhydryl-N-[(2-iodop…

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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) 6.36 16.28 -102.36 3 2 2 21 510.463 6 ↓
Mid Mid (pH 6-8) 6.36 14.3 -32.24 2 2 1 20 509.455 6 ↓
Mid Mid (pH 6-8) 6.36 15.68 -30.27 2 2 1 16 509.455 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 24 0.36 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 1.6 0.41 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 1.6 0.41 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1584.89319 0.27 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% )

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