UCSF

ZINC13829393

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 22 No

Popular Name: KR-62436 KR-62436

Find On: PubMed — Wikipedia — Google

Other Names:

DNC005055

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) -0.81 3.87 -60.06 3 8 1 122 298.33 6 ↓
Hi High (pH 8-9.5) -0.81 2.52 -18.93 2 8 0 117 297.322 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 140 0.44 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 360 0.41 Binding ≤ 10μM
DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.43 Functional ≤ 10μM
DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 410 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 140 0.44 Binding ≤ 1μM
DPP4_PIG P22411 Dipeptidyl Peptidase IV, Pig 490 0.40 Binding ≤ 1μM
DPP4_RAT P14740 Dipeptidyl Peptidase IV, Rat 780 0.39 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 140 0.44 Binding ≤ 10μM
DPP4_PIG P22411 Dipeptidyl Peptidase IV, Pig 490 0.40 Binding ≤ 10μM
DPP4_RAT P14740 Dipeptidyl Peptidase IV, Rat 780 0.39 Binding ≤ 10μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 410 0.41 Functional ≤ 10μM
DPP4_PIG P22411 Dipeptidyl Peptidase IV, Pig 960 0.38 Functional ≤ 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.