UCSF

ZINC27857007

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 21st, 2009 46 No

Popular Name: N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-N-[(2-methoxyphenyl)met N-[(2S)-3-(1H-indol-3-yl)-2-[[2-…

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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) 5.48 16.84 -35.53 3 8 1 82 616.786 12 ↓
Hi High (pH 8-9.5) 5.48 14.67 -12.39 2 8 0 81 615.778 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 2 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 2 0.26 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 2 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% )