UCSF

ZINC26004483

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 3rd, 2009 32 Yes

Popular Name: 3-(2-hydroxyethoxy)-2-phenyl-N-[(1R)-1-phenylpropyl]quinoline-4-carboxamide 3-(2-hydroxyethoxy)-2-phenyl-N-[…

Find On: PubMed — Wikipedia — Google

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) 4.17 9.12 -14.79 2 5 0 71 426.516 8 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP1019377A1; WO1997019926A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 82 0.31 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 82 0.31 Binding ≤ 1μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 1.5 0.39 Binding ≤ 1μM
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 82 0.31 Binding ≤ 10μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 1.5 0.39 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% )