UCSF

ZINC22938252

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 22nd, 2008 36 Yes

Popular Name: N-[(1R)-1-[[acetyl-[(2-methoxyphenyl)methyl]amino]methyl]-2-(1H-indol-3-yl)ethyl]-2-(4-methylpiperaz 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) 2.58 10.25 -42.57 3 8 1 82 492.644 10 ↓
Hi High (pH 8-9.5) 2.58 7.7 -23.51 2 8 0 81 491.636 10 ↓

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 5 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 5.3 0.32 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 5.3 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% )