UCSF

ZINC29404478

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 13th, 2009 38 Yes

Popular Name: 2-phenyl-3-[[4-(1-piperidyl)-1-piperidyl]methyl]-N-[(1S)-1,2,2-trimethylpropyl]quinoline-4-carboxami 2-phenyl-3-[[4-(1-piperidyl)-1-p…

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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) 6.35 15.18 -38.64 2 5 1 50 513.75 7 ↓
Mid Mid (pH 6-8) 6.35 14.32 -36.16 2 5 1 50 513.75 7 ↓

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 1 0.33 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 193 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 1 0.33 Binding ≤ 1μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 193 0.25 Binding ≤ 1μM
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 1 0.33 Binding ≤ 10μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 193 0.25 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% )