UCSF

ZINC28527382

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2009 42 No

Popular Name: 4-[[3-tert-butyl-8-oxo-9-[4-(trifluoromethoxy)phenyl]-7,9-diazaspiro[5.5]undecan-7-yl]methyl]-N-(2H- 4-[[3-tert-butyl-8-oxo-9-[4-(tri…

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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) 6.03 13.75 -49.96 1 10 -1 115 584.623 8 ↓
Mid Mid (pH 6-8) 6.10 12.75 -132.63 0 10 -2 121 583.615 8 ↓
Mid Mid (pH 6-8) 6.03 13.85 -13.89 2 10 0 116 585.631 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLR-2-E Glucagon Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 32 0.25 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 5400 0.18 Binding ≤ 10μM
GIPR-1-E Gastric Inhibitory Polypeptide Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 430 0.21 Functional ≤ 10μM
GLP1R-1-E Glucagon-like Peptide Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4600 0.18 Functional ≤ 10μM
GLR-1-E Glucagon Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 92 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GLR_HUMAN P47871 Glucagon Receptor, Human 32 0.25 Binding ≤ 1μM
GLR_HUMAN P47871 Glucagon Receptor, Human 32 0.25 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 5400 0.18 Binding ≤ 10μM
GIPR_HUMAN P48546 Gastric Inhibitory Polypeptide Receptor, Human 430 0.21 Functional ≤ 10μM
GLR_HUMAN P47871 Glucagon Receptor, Human 34 0.25 Functional ≤ 10μM
GLP1R_HUMAN P43220 Glucagon-like Peptide Receptor, Human 4600 0.18 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
G alpha (s) signalling events
Glucagon signaling in metabolic regulation
Glucagon-like Peptide-1 (GLP1) regulates insulin secretion
Glucagon-type ligand receptors
Voltage gated Potassium channels

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

No pre-computed analogs available. Try a structural similarity search.