UCSF

ZINC27850912

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 21st, 2009 41 No

Popular Name: N-[(1S)-1-[[acetyl-[(2-methoxyphenyl)methyl]amino]methyl]-2-(1H-indol-3-yl)ethyl]-2-(4-phenyl-3,6-di N-[(1S)-1-[[acetyl-[(2-methoxyph…

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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) 4.68 15.47 -35.27 3 7 1 79 551.711 11 ↓
Hi High (pH 8-9.5) 4.68 13.12 -12.47 2 7 0 78 550.703 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 3.1 0.29 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 3.1 0.29 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% )