UCSF

ZINC27420249

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 41 No

Popular Name: N-[(1S)-1-[[acetyl-[(2-methoxyphenyl)methyl]amino]methyl]-2-(1H-indol-3-yl)ethyl]-2-[4-(1-piperidyl) 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) 4.02 13.59 -38.33 3 8 1 82 560.763 11 ↓
Hi High (pH 8-9.5) 4.02 15.81 -97.24 4 8 2 83 561.771 11 ↓
Mid Mid (pH 6-8) 4.02 13.61 -33.11 3 8 1 82 560.763 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 0 0.00 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 420 0.22 Binding ≤ 10μM
Z80558-1-O U11 MG (cluster #1 Of 1), Other Other 5600 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.23 0.33 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.23 0.33 Binding ≤ 10μM
Z80558 Z80558 U11 MG 5600 0.18 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% )