UCSF

ZINC58568319

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 32 Yes

Popular Name: 1-[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-imidazo[1,2-a]pyrimidin-2-yl]-2-[(6-methyl-2-pyri 1-[6-(aminomethyl)-5-(2,4-dichlo…

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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) 2.71 9.56 -64.53 4 7 1 100 470.384 7 ↓
Mid Mid (pH 6-8) 2.71 10.93 -102.11 5 7 2 104 471.392 7 ↓
Mid Mid (pH 6-8) 2.71 10.52 -42.67 4 7 1 103 470.384 7 ↓
Mid Mid (pH 6-8) 2.71 9.16 -16.26 3 7 0 98 469.376 7 ↓
Lo Low (pH 4.5-6) 2.71 9.94 -91.39 5 7 2 101 471.392 7 ↓

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 5 0.36 Binding ≤ 10μM
DPP8-2-E Dipeptidyl Peptidase VIII (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
DPP9-2-E Dipeptidyl Peptidase IX (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 5.4 0.36 Binding ≤ 1μM
DPP9_HUMAN Q86TI2 Dipeptidyl Peptidase IX, Human 0.28 0.42 Binding ≤ 1μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 0.1 0.44 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 5.4 0.36 Binding ≤ 10μM
DPP9_HUMAN Q86TI2 Dipeptidyl Peptidase IX, Human 0.28 0.42 Binding ≤ 10μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 0.1 0.44 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.