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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 6460   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Arginase


(Schistosoma mansoni (flatworms))
BDBM130378
PNG
(2(S)-amino-6-boronohexanoic acid (ABH))
Show SMILES N[C@@H](CCCCB(O)O)C(O)=O
Show InChI InChI=1S/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/m0/s1
PDB

UniProtKB/TrEMBL

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UniChem

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Article
PubMed
1.80E+3n/an/an/an/an/an/a8.5n/a



University of Pennsylvania



Assay Description
Briefly, 0.5-50 mM L-arginine (pH 8.5) was added to a solution of 50 mM 4-(2-hydroxyethyl)piperazine-1-propanesulfonic acid (EPPS) (pH 8.5) and 100 &...


Biochemistry 53: 4671-4684 (2014)


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


(Schistosoma mansoni (flatworms))
BDBM130379
PNG
(N-hydroxy-L-arginine (NOHA))
Show SMILES NC(=N)NCCC[C@H](NO)C(O)=O
Show InChI InChI=1S/C6H14N4O3/c7-6(8)9-3-1-2-4(10-13)5(11)12/h4,10,13H,1-3H2,(H,11,12)(H4,7,8,9)/t4-/m0/s1
PDB

UniProtKB/TrEMBL

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PC sid
UniChem

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Article
PubMed
3.70E+3n/an/an/an/an/an/a8.5n/a



University of Pennsylvania



Assay Description
Briefly, 0.5-50 mM L-arginine (pH 8.5) was added to a solution of 50 mM 4-(2-hydroxyethyl)piperazine-1-propanesulfonic acid (EPPS) (pH 8.5) and 100 &...


Biochemistry 53: 4671-4684 (2014)


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


(Schistosoma mansoni (flatworms))
BDBM130379
PNG
(N-hydroxy-L-arginine (NOHA))
Show SMILES NC(=N)NCCC[C@H](NO)C(O)=O
Show InChI InChI=1S/C6H14N4O3/c7-6(8)9-3-1-2-4(10-13)5(11)12/h4,10,13H,1-3H2,(H,11,12)(H4,7,8,9)/t4-/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
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KEGG
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PC sid
UniChem

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Article
PubMed
n/an/an/a 1.30E+4n/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


(Schistosoma mansoni (flatworms))
BDBM130380
PNG
(nor-N-hydroxy-L-arginine (nor-NOHA))
Show SMILES N\C(CCC[C@H]([NH3+])C([O-])=O)=[NH+]/O |r|
Show InChI InChI=1S/C6H13N3O3/c7-4(6(10)11)2-1-3-5(8)9-12/h4,12H,1-3,7H2,(H2,8,9)(H,10,11)/p+1/t4-/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 360n/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


(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
MCE
KEGG
PC cid
PC sid
UniChem

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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


(Schistosoma mansoni (flatworms))
BDBM130381
PNG
((R)-2-amino-6-borono-2-[1-(3,4-dichlorobenzyl)pipe...)
Show SMILES N[C@](CCCCB(O)O)(C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)C(O)=O
Show InChI InChI=1S/C18H27BCl2N2O4/c20-15-4-3-13(11-16(15)21)12-23-9-5-14(6-10-23)18(22,17(24)25)7-1-2-8-19(26)27/h3-4,11,14,26-27H,1-2,5-10,12,22H2,(H,24,25)/t18-/m1/s1
PDB

UniProtKB/TrEMBL

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UniChem

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Article
PubMed
n/an/an/a 540n/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


(Schistosoma mansoni (flatworms))
BDBM130378
PNG
(2(S)-amino-6-boronohexanoic acid (ABH))
Show SMILES N[C@@H](CCCCB(O)O)C(O)=O
Show InChI InChI=1S/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
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MCE
PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/a 1.30E+3n/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


(Schistosoma mansoni (flatworms))
BDBM130379
PNG
(N-hydroxy-L-arginine (NOHA))
Show SMILES NC(=N)NCCC[C@H](NO)C(O)=O
Show InChI InChI=1S/C6H14N4O3/c7-6(8)9-3-1-2-4(10-13)5(11)12/h4,10,13H,1-3H2,(H,11,12)(H4,7,8,9)/t4-/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 330n/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