UCSF

ZINC13795677

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 29 Yes

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

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) 4.23 9.79 -9.7 3 4 0 68 381.479 5 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0804419A1; EP0876347A1; EP0940391A2; US5811553; WO1995032948A1; WO1997021680A1 IBM Patent Data

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 2 0.42 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 1.99526231 0.42 Binding ≤ 1μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 1.99526231 0.42 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% )