UCSF

ZINC13687371

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 20 Yes

Popular Name: 1-[[[(1-HYDROXYMETHYL)CYCLOPENTYL]AMINO]ACETYL]-2,5-CIS-PYRROLIDINEDICARBONITRILE HYDROCHLORIDE 1-[[[(1-HYDROXYMETHYL)CYCLOPENTY…

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CAS Number: 866396-34-1

Other Names:

MFCD09971138

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) 0.23 2.48 -42.16 3 6 1 105 277.348 4 ↓
Hi High (pH 8-9.5) 0.23 1.3 -20.49 2 6 0 100 276.34 4 ↓

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 92 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_RAT P14740 Dipeptidyl Peptidase IV, Rat 38 0.52 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 104 0.49 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 104 0.49 Binding ≤ 10μM
DPP4_RAT P14740 Dipeptidyl Peptidase IV, Rat 38 0.52 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% )