UCSF

ZINC66156814

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 33 Yes

Popular Name: 3-[[2-[5-(aminomethyl)-6-isobutyl-2-methyl-4-(p-tolyl)-3-pyridyl]acetyl]amino]benzamide 3-[[2-[5-(aminomethyl)-6-isobuty…

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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) 3.91 7.34 -54.1 6 6 1 113 445.587 8 ↓
Hi High (pH 8-9.5) 3.91 7.23 -21.4 5 6 0 111 444.579 8 ↓
Mid Mid (pH 6-8) 3.91 7.52 -104.34 7 6 2 114 446.595 8 ↓
Mid Mid (pH 6-8) 3.91 7.18 -35.51 6 6 1 112 445.587 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 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 8.1 0.34 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 8.1 0.34 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.