UCSF

ZINC26377954

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 6th, 2009 40 Yes

Popular Name: N-[(1S)-2-(benzyl-ethyl-amino)-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]spiro[indane-1,4'-piperidine]-1'- N-[(1S)-2-(benzyl-ethyl-amino)-1…

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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) 5.94 15.71 -15.11 2 6 0 68 534.704 7 ↓

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 242 0.23 Binding ≤ 10μM
NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 139 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 242 0.23 Binding ≤ 1μM
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 139 0.24 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 242 0.23 Binding ≤ 10μM
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 139 0.24 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% )