UCSF

ZINC29405437

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 13th, 2009 40 Yes

Popular Name: N-[(1S)-1-cyclohexylethyl]-3-[(4-morpholino-1-piperidyl)methyl]-2-phenyl-quinoline-4-carboxamide N-[(1S)-1-cyclohexylethyl]-3-[(4…

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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) 5.87 13.09 -39.01 2 6 1 59 541.76 7 ↓
Hi High (pH 8-9.5) 5.87 12.41 -10.29 1 6 0 58 540.752 7 ↓
Lo Low (pH 4.5-6) 5.87 12.6 -47.24 2 6 1 59 541.76 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 0.32 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 0.8 0.32 Binding ≤ 1μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 0.8 0.32 Binding ≤ 1μM
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 0.8 0.32 Binding ≤ 10μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 0.8 0.32 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% )