UCSF

ZINC13795660

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 32 Yes

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

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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) 6.61 14.26 -9.85 1 3 0 42 422.572 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 15.2 0.34 Binding ≤ 1μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 15.2 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Tachykinin receptors bind tachykinins

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )