UCSF

ZINC35836547

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 13th, 2009 37 Yes

Popular Name: N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-3-[[methyl(methylsulfonyl)amino]methyl]-2-phenyl-quinolin N-[(S)-cyclopropyl-(3-fluorophen…

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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) 4.96 12.77 -20.24 1 6 0 79 517.626 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 1 0.34 Binding ≤ 10μM
Z50593-1-O Gerbillinae (cluster #1 Of 1), Other Other 1 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 1 0.34 Binding ≤ 1μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 1 0.34 Binding ≤ 10μM
Z50593 Z50593 Gerbillinae 1.25892541 0.34 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% )