UCSF

ZINC28257330

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 25th, 2009 30 Yes

Popular Name: N-[4-[(1S)-1-amino-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-ethyl]cyclohexyl]-2-(trifluoromethyl)benzam N-[4-[(1S)-1-amino-2-(3,3-difluo…

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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) 2.27 7.19 -78.24 4 5 1 77 434.429 5 ↓
Hi High (pH 8-9.5) 2.27 6.9 -19.5 3 5 0 75 433.421 5 ↓

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 1100 0.28 Binding ≤ 10μM
DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic Eukaryotes 70 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 70 0.33 Binding ≤ 1μM
DPP2_HUMAN Q9UHL4 Dipeptidyl Peptidase II, Human 1100 0.28 Binding ≤ 10μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 70 0.33 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.