UCSF

ZINC66066299

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 28 No

Popular Name: (3R)-3-amino-1-[(2S)-2-(piperazine-1-carbonyl)thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (3R)-3-amino-1-[(2S)-2-(piperazi…

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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) 1.18 6.33 -101.7 5 6 2 85 418.485 5 ↓
Hi High (pH 8-9.5) 1.18 4.84 -16.65 3 6 0 79 416.469 5 ↓
Mid Mid (pH 6-8) 1.18 5.05 -52.03 4 6 1 80 417.477 5 ↓

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 680 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 680 0.31 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 680 0.31 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.