UCSF

ZINC29569029

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 15th, 2009 37 Yes

Popular Name: (2S)-2-amino-N-[(1R)-1-(benzyloxymethyl)-2-(1-methylsulfonylspiro[indoline-3,4'-piperidine]-1'-yl)-2 (2S)-2-amino-N-[(1R)-1-(benzylox…

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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) -0.07 2.65 -53.75 5 10 1 144 531.655 9 ↓
Mid Mid (pH 6-8) -0.07 2.34 -25.73 4 10 0 142 530.647 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GHSR-1-E Ghrelin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 209 0.25 Binding ≤ 10μM
GHSR-1-E Ghrelin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 69 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GHSR_HUMAN Q92847 Ghrelin Receptor, Human 209 0.25 Binding ≤ 1μM
GHSR_HUMAN Q92847 Ghrelin Receptor, Human 209 0.25 Binding ≤ 10μM
GHSR_HUMAN Q92847 Ghrelin Receptor, Human 69.2 0.27 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors

Analogs ( Draw Identity 99% 90% 80% 70% )