UCSF

ZINC14948331

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 23 Yes

Popular Name: 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-phenyl-pyrimidin-4-amine 5-(aminomethyl)-6-(2,4-dichlorop…

Find On: PubMed — Wikipedia — Google

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) 4.02 7.25 -55.66 5 4 1 79 346.241 3 ↓
Lo Low (pH 4.5-6) 4.02 7.47 -107.65 6 4 2 81 347.249 3 ↓
Lo Low (pH 4.5-6) 4.02 4.14 -118.26 6 4 2 81 347.249 3 ↓

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 10 0.49 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.49 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.30 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_MOUSE P28843 Dipeptidyl Peptidase IV, Mouse 10 0.49 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 10 0.49 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 10 0.49 Binding ≤ 10μM
DPP4_MOUSE P28843 Dipeptidyl Peptidase IV, Mouse 10 0.49 Binding ≤ 10μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 10 0.49 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 10000 0.30 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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