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BDBM50427900 (R)-2-amino-6-borono-2-[2-(piperidin-1-yl)ethyl]hexanoic acid (ABH-PE)::CHEMBL2326089

SMILES: N[C@](CCCCB(O)O)(CCN1CCCCC1)C(O)=O

InChI Key: InChIKey=CHPILBYRQPOXMV-CYBMUJFWSA-N

Data: 3 IC50  1 Kd

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50427900   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Arginase (SmARG)


(Schistosoma mansoni (flatworms))
BDBM50427900
PNG
((R)-2-amino-6-borono-2-[2-(piperidin-1-yl)ethyl]he...)
Show SMILES N[C@](CCCCB(O)O)(CCN1CCCCC1)C(O)=O |r|
Show InChI InChI=1S/C13H27BN2O4/c15-13(12(17)18,6-2-3-8-14(19)20)7-11-16-9-4-1-5-10-16/h19-20H,1-11,15H2,(H,17,18)/t13-/m1/s1
PDB

UniProtKB/TrEMBL

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CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 260n/an/an/a8.5n/a



University of Pennsylvania



Assay Description
SmARG was dialyzed against 50 mM bicine (pH 8.5), 100 μM MnCl2, and 1.0 mM TCEP [5% (v/v) DMSO was included in the dialysis buffer when SmARG wa...


Biochemistry 53: 4671-4684 (2014)


Article DOI: 10.1021/bi5004519
BindingDB Entry DOI: 10.7270/Q2RR1WZQ
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM50427900
PNG
((R)-2-amino-6-borono-2-[2-(piperidin-1-yl)ethyl]he...)
Show SMILES N[C@](CCCCB(O)O)(CCN1CCCCC1)C(O)=O |r|
Show InChI InChI=1S/C13H27BN2O4/c15-13(12(17)18,6-2-3-8-14(19)20)7-11-16-9-4-1-5-10-16/h19-20H,1-11,15H2,(H,17,18)/t13-/m1/s1
PDB
MMDB

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CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



Institutes for Pharmaceutical Discovery , LLC

Curated by ChEMBL


Assay Description
Inhibition of human arginase 1 transfected in CHO cells assessed as inhibition of urea formation after 24 hrs by spectrophotometric analysis


J Med Chem 56: 2568-80 (2013)


Article DOI: 10.1021/jm400014c
BindingDB Entry DOI: 10.7270/Q2BC40WP
More data for this
Ligand-Target Pair
Arginase-2, mitochondrial


(Homo sapiens (Human))
BDBM50427900
PNG
((R)-2-amino-6-borono-2-[2-(piperidin-1-yl)ethyl]he...)
Show SMILES N[C@](CCCCB(O)O)(CCN1CCCCC1)C(O)=O |r|
Show InChI InChI=1S/C13H27BN2O4/c15-13(12(17)18,6-2-3-8-14(19)20)7-11-16-9-4-1-5-10-16/h19-20H,1-11,15H2,(H,17,18)/t13-/m1/s1
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CHEMBL
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 509n/an/an/an/an/an/a



Institutes for Pharmaceutical Discovery , LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant fully active truncated form of arginase 2 overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea ...


J Med Chem 56: 2568-80 (2013)


Article DOI: 10.1021/jm400014c
BindingDB Entry DOI: 10.7270/Q2BC40WP
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM50427900
PNG
((R)-2-amino-6-borono-2-[2-(piperidin-1-yl)ethyl]he...)
Show SMILES N[C@](CCCCB(O)O)(CCN1CCCCC1)C(O)=O |r|
Show InChI InChI=1S/C13H27BN2O4/c15-13(12(17)18,6-2-3-8-14(19)20)7-11-16-9-4-1-5-10-16/h19-20H,1-11,15H2,(H,17,18)/t13-/m1/s1
PDB
MMDB

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CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 223n/an/an/an/an/an/a



Institutes for Pharmaceutical Discovery , LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length arginase I overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 ...


J Med Chem 56: 2568-80 (2013)


Article DOI: 10.1021/jm400014c
BindingDB Entry DOI: 10.7270/Q2BC40WP
More data for this
Ligand-Target Pair