UCSF

ZINC56836657

Substance Information

In ZINC since Heavy atoms Benign functionality
January 10th, 2011 29 Yes

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) 2.92 6.87 -54.68 4 5 1 77 420.402 7
Hi High (pH 8-9.5) 2.92 6.67 -21.26 3 5 0 75 419.394 7

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP2-2-E Dipeptidyl Peptidase II (cluster #2 Of 2), Eukaryotic Eukaryotes 6500 0.25 Binding ≤ 10μM
DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 9900 0.24 Binding ≤ 10μM
DPP9-1-E Dipeptidyl Peptidase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 4400 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 1.3 0.43 Binding ≤ 1μM
DPP2_HUMAN Q9UHL4 Dipeptidyl Peptidase II, Human 6500 0.25 Binding ≤ 10μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 1.3 0.43 Binding ≤ 10μM
DPP9_HUMAN Q86TI2 Dipeptidyl Peptidase IX, Human 4400 0.26 Binding ≤ 10μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 9900 0.24 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

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

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