General Information of the Compound
Compound ID
CP0139059
Compound Name
(R)-1-((S)-2-aminopropanoyl)pyrrolidin-2-ylboronic acid
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Structure
Formula
C7H15BN2O3
Molecular Weight
186.02
Canonical SMILES
C[C@H](N)C(=O)N1CCC[C@H]1B(O)O
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InChI
InChI=1S/C7H15BN2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6,12-13H,2-4,9H2,1H3/t5-,6-/m0/s1
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InChIKey
WDFZXMUIFGGBQF-WDSKDSINSA-N
Physicochemical Property
logP
-1.6634
Rotatable Bonds
2
Heavy Atom Count
13
Polar Areas
86.79
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
13

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 10149048
SID: 15141057
ChEMBL ID
CHEMBL63860
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00907, Dipeptidyl peptidase 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 0.46 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1 nM
2 IC50 = 15 nM
3 IC50 = 1600 nM
4 Ki = 2 nM
Protein ID: PT00975, Dipeptidyl peptidase 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 13 nM
   TI
   LI
   LO
   TS
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki = 2 nM
   TI
   LI
   LO
   TS
Protein ID: PT01238, Dipeptidyl peptidase 9
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2.8 nM
   TI
   LI
   LO
   TS
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki = 0.53 nM
   TI
   LI
   LO
   TS