UCSF

ZINC22452358

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 16th, 2008 34 Yes

Popular Name: N-[(1R)-1,2-dimethylpropyl]-3-[(4-isopropylpiperazin-1-yl)methyl]-2-phenyl-quinoline-4-carboxamide N-[(1R)-1,2-dimethylpropyl]-3-[(…

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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) 5.01 12.49 -40.43 2 5 1 50 459.658 7 ↓
Hi High (pH 8-9.5) 5.01 9.91 -8.81 1 5 0 48 458.65 7 ↓
Mid Mid (pH 6-8) 5.01 11.96 -34.91 2 5 1 50 459.658 7 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO2000031038A1 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 9 0.33 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 454 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 9.2 0.33 Binding ≤ 1μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 454 0.26 Binding ≤ 1μM
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 9.2 0.33 Binding ≤ 10μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 454 0.26 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% )