UCSF

ZINC66157045

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 34 Yes

Popular Name: 2-[5-(aminomethyl)-6-isobutyl-2-methyl-4-(p-tolyl)-3-pyridyl]-N-(3-methylsulfonylphenyl)acetamide 2-[5-(aminomethyl)-6-isobutyl-2-…

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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) 3.96 8.1 -53.31 4 6 1 104 480.654 8 ↓
Hi High (pH 8-9.5) 3.96 7.71 -19.06 3 6 0 102 479.646 8 ↓
Mid Mid (pH 6-8) 3.96 7.73 -39.14 4 6 1 103 480.654 8 ↓
Mid Mid (pH 6-8) 3.96 8.31 -119.32 5 6 2 105 481.662 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 8.2 0.33 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 8.2 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1)
Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polyp

Rings

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

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