UCSF

ZINC13746504

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 24th, 2008 38 Yes

Popular Name: N-[(1R)-1-[[acetyl-[(2-methoxyphenyl)methyl]amino]methyl]-2-(1H-indol-3-yl)ethyl]-2-(4-dimethylamino N-[(1R)-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) 3.11 12.37 -53.31 3 8 1 82 520.698 11 ↓
Hi High (pH 8-9.5) 3.11 8.81 -12.13 2 8 0 81 519.69 11 ↓
Mid Mid (pH 6-8) 3.11 12.1 -56.69 3 8 1 82 520.698 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 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 2.8 0.32 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 2.8 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% )