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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 349.2
BDBM290421
Wt: 349.2
BDBM50509018
Wt: 349.2
BDBM50509011
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 8 hits in this display   
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-1


(Homo sapiens (Human))
BDBM50509011
PNG
(CHEMBL4538713)
Show SMILES N[C@H](CN1C[C@H](CCCB(O)O)[C@@](N)(C1)C(O)=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C17H28BN3O4/c19-15(9-13-5-2-1-3-6-13)11-21-10-14(7-4-8-18(24)25)17(20,12-21)16(22)23/h1-3,5-6,14-15,24-25H,4,7-12,19-20H2,(H,22,23)/t14-,15-,17-/m0/s1
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MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.30n/an/an/an/an/an/a



New England Discovery Partners

Curated by ChEMBL


Assay Description
Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in urea production using L-arginine as subs...


J Med Chem 62: 8164-8177 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00931
BindingDB Entry DOI: 10.7270/Q2X92FM9
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM50509018
PNG
(CHEMBL4461464)
Show SMILES N[C@@H](CN1C[C@H](CCCB(O)O)[C@@](N)(C1)C(O)=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C17H28BN3O4/c19-15(9-13-5-2-1-3-6-13)11-21-10-14(7-4-8-18(24)25)17(20,12-21)16(22)23/h1-3,5-6,14-15,24-25H,4,7-12,19-20H2,(H,22,23)/t14-,15+,17-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



New England Discovery Partners

Curated by ChEMBL


Assay Description
Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in urea production using L-arginine as subs...


J Med Chem 62: 8164-8177 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00931
BindingDB Entry DOI: 10.7270/Q2X92FM9
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM290421
PNG
((3R,4S)-3-amino-1-(2-amino-3-phenylpropyl)-4-(3- b...)
Show SMILES NC(CN1C[C@H](CCCB(O)O)[C@@](N)(C1)C(O)=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C17H28BN3O4/c19-15(9-13-5-2-1-3-6-13)11-21-10-14(7-4-8-18(24)25)17(20,12-21)16(22)23/h1-3,5-6,14-15,24-25H,4,7-12,19-20H2,(H,22,23)/t14-,15?,17-/m0/s1
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n/an/a 125n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of arginase I (ARG I) and arginase II (ARG II) by Formula I or Formula II compounds is followed spectrophotometrically at 530 nm. The comp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q289193N
More data for this
Ligand-Target Pair
Arginase-2, mitochondrial


(Homo sapiens (Human))
BDBM290421
PNG
((3R,4S)-3-amino-1-(2-amino-3-phenylpropyl)-4-(3- b...)
Show SMILES NC(CN1C[C@H](CCCB(O)O)[C@@](N)(C1)C(O)=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C17H28BN3O4/c19-15(9-13-5-2-1-3-6-13)11-21-10-14(7-4-8-18(24)25)17(20,12-21)16(22)23/h1-3,5-6,14-15,24-25H,4,7-12,19-20H2,(H,22,23)/t14-,15?,17-/m0/s1
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n/an/a 125n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q289193N
More data for this
Ligand-Target Pair
Arginase-2, mitochondrial


(Homo sapiens (Human))
BDBM290421
PNG
((3R,4S)-3-amino-1-(2-amino-3-phenylpropyl)-4-(3- b...)
Show SMILES NC(CN1C[C@H](CCCB(O)O)[C@@](N)(C1)C(O)=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C17H28BN3O4/c19-15(9-13-5-2-1-3-6-13)11-21-10-14(7-4-8-18(24)25)17(20,12-21)16(22)23/h1-3,5-6,14-15,24-25H,4,7-12,19-20H2,(H,22,23)/t14-,15?,17-/m0/s1
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n/an/a<250n/an/an/an/a7.425



Mars, Incorporated

US Patent


Assay Description
Inhibition of arginase I (ARG I) and arginase II (ARG II) by Formula I or Formula II compounds is followed spectrophotometrically at 530 nm. The comp...


US Patent US10098902 (2018)


BindingDB Entry DOI: 10.7270/Q2319XXK
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM290421
PNG
((3R,4S)-3-amino-1-(2-amino-3-phenylpropyl)-4-(3- b...)
Show SMILES NC(CN1C[C@H](CCCB(O)O)[C@@](N)(C1)C(O)=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C17H28BN3O4/c19-15(9-13-5-2-1-3-6-13)11-21-10-14(7-4-8-18(24)25)17(20,12-21)16(22)23/h1-3,5-6,14-15,24-25H,4,7-12,19-20H2,(H,22,23)/t14-,15?,17-/m0/s1
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PC sid
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n/an/a<250n/an/an/an/a7.425



Mars, Incorporated

US Patent


Assay Description
Inhibition of arginase I (ARG I) and arginase II (ARG II) by Formula I or Formula II compounds is followed spectrophotometrically at 530 nm. The comp...


US Patent US10098902 (2018)


BindingDB Entry DOI: 10.7270/Q2319XXK
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM290421
PNG
((3R,4S)-3-amino-1-(2-amino-3-phenylpropyl)-4-(3- b...)
Show SMILES NC(CN1C[C@H](CCCB(O)O)[C@@](N)(C1)C(O)=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C17H28BN3O4/c19-15(9-13-5-2-1-3-6-13)11-21-10-14(7-4-8-18(24)25)17(20,12-21)16(22)23/h1-3,5-6,14-15,24-25H,4,7-12,19-20H2,(H,22,23)/t14-,15?,17-/m0/s1
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PC cid
PC sid
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n/an/a 1.00E+3n/an/an/an/an/an/a



Mars, Incorporated

US Patent


Assay Description
Inhibition of arginase I (ARG I) and arginase II (ARG II) by Formula I or Formula II compounds is followed spectrophotometrically at 530 nm. The comp...


US Patent US10603330 (2020)


BindingDB Entry DOI: 10.7270/Q2WD43K6
More data for this
Ligand-Target Pair
Arginase-2, mitochondrial


(Homo sapiens (Human))
BDBM290421
PNG
((3R,4S)-3-amino-1-(2-amino-3-phenylpropyl)-4-(3- b...)
Show SMILES NC(CN1C[C@H](CCCB(O)O)[C@@](N)(C1)C(O)=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C17H28BN3O4/c19-15(9-13-5-2-1-3-6-13)11-21-10-14(7-4-8-18(24)25)17(20,12-21)16(22)23/h1-3,5-6,14-15,24-25H,4,7-12,19-20H2,(H,22,23)/t14-,15?,17-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Mars, Incorporated

US Patent


Assay Description
Inhibition of arginase I (ARG I) and arginase II (ARG II) by Formula I or Formula II compounds is followed spectrophotometrically at 530 nm. The comp...


US Patent US10603330 (2020)


BindingDB Entry DOI: 10.7270/Q2WD43K6
More data for this
Ligand-Target Pair