UCSF

ZINC35901382

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 14th, 2009 29 Yes

Popular Name: (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-oxazolo[5,4-b]pyridin-2-ylpiperazin-1-yl)pyrrolidin-2-yl (3,3-difluoropyrrolidin-1-yl)-[(…

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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) 0.96 1.33 -56.95 2 8 1 82 407.445 3 ↓
Hi High (pH 8-9.5) 0.96 0.1 -19.45 1 8 0 78 406.437 3 ↓
Mid Mid (pH 6-8) 0.96 3.46 -144.33 3 8 2 84 408.453 3 ↓
Mid Mid (pH 6-8) 0.96 2.23 -62.44 2 8 1 79 407.445 3 ↓

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 2880 0.27 Binding ≤ 10μM
DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 2390 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 5.2 0.40 Binding ≤ 1μM
DPP2_HUMAN Q9UHL4 Dipeptidyl Peptidase II, Human 2880 0.27 Binding ≤ 10μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 5.2 0.40 Binding ≤ 10μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 2390 0.27 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.