UCSF

ZINC03920990

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 19th, 2005 38 Yes

Popular Name: N-[2-[2-[4-(hydroxymethyl)phenoxy]acetyl]amino-3-(1H-indol-3-yl)propyl]-N-[(2-methoxyphenyl)methyl]a N-[2-[2-[4-(hydroxymethyl)phenox…

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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) 3.18 -1.83 -25.24 3 8 0 103 515.61 12 ↓

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 1 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.82 0.33 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.82 0.33 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% )