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Compile Data Set for Download or QSAR

Found 20 hits with Last Name = 'guarino' and Initial = 'c'   
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
Myeloblastin


(Homo sapiens (Human))
BDBM50263166
PNG
(CHEMBL4071346)
Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(O)=O)C(=O)NC(CCC)P(=O)(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)[C@@]1([H])NC(=O)N2 |r|
Show InChI InChI=1S/C44H55Cl2N6O11PS/c1-4-7-37(64(61,62-30-18-12-27(45)13-19-30)63-31-20-14-28(46)15-21-31)51-42(58)33(23-38(55)56)47-41(57)32(22-26-10-16-29(53)17-11-26)48-43(59)39(25(2)3)50-36(54)9-6-5-8-35-40-34(24-65-35)49-44(60)52-40/h10-21,25,32-35,37,39-40,53H,4-9,22-24H2,1-3H3,(H,47,57)(H,48,59)(H,50,54)(H,51,58)(H,55,56)(H2,49,52,60)/t32-,33-,34-,35-,37?,39-,40-/m0/s1
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5.40n/an/an/an/an/an/an/an/a



INSERM UMR1100,"Centre d'Etude des Pathologies Respiratoires" , Université de Tours , 37032 Tours , France.

Curated by ChEMBL


Assay Description
Inhibition of human PR3 using ABZ-VADnVADYQ-EDDnp as substrate by FRET assay


J Med Chem 61: 1858-1870 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01416
BindingDB Entry DOI: 10.7270/Q25B04ZT
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2


(Rattus norvegicus (Rat))
BDBM50461578
PNG
(CHEMBL4227819)
Show SMILES FC(F)(F)c1cccc(c1)-c1cnn2c1[nH]nc(-c1cc[nH]n1)c2=O
Show InChI InChI=1S/C15H9F3N6O/c16-15(17,18)9-3-1-2-8(6-9)10-7-20-24-13(10)23-22-12(14(24)25)11-4-5-19-21-11/h1-7,23H,(H,19,21)
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6.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method


Bioorg Med Chem 26: 2475-2487 (2018)


Article DOI: 10.1016/j.bmc.2018.04.011
BindingDB Entry DOI: 10.7270/Q2D79F10
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2


(Rattus norvegicus (Rat))
BDBM50461573
PNG
(CHEMBL4227473)
Show SMILES O=c1c(n[nH]c2c(cnn12)-c1ccccn1)-c1cc[nH]n1
Show InChI InChI=1S/C13H9N7O/c21-13-11(10-4-6-15-17-10)18-19-12-8(7-16-20(12)13)9-3-1-2-5-14-9/h1-7,19H,(H,15,17)
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9.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method


Bioorg Med Chem 26: 2475-2487 (2018)


Article DOI: 10.1016/j.bmc.2018.04.011
BindingDB Entry DOI: 10.7270/Q2D79F10
More data for this
Ligand-Target Pair
Myeloblastin


(Homo sapiens (Human))
BDBM50263172
PNG
(CHEMBL4085013)
Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(O)=O)C(=O)NC(C)P(=O)(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)[C@@]1([H])NC(=O)N2 |r|
Show InChI InChI=1S/C42H49Cl2N6O11PS/c1-24(62(59,60-29-16-10-26(43)11-17-29)61-30-18-12-27(44)13-19-30)45-39(55)32(22-37(53)54)46-40(56)31(21-25-8-14-28(51)15-9-25)47-41(57)34-5-4-20-50(34)36(52)7-3-2-6-35-38-33(23-63-35)48-42(58)49-38/h8-19,24,31-35,38,51H,2-7,20-23H2,1H3,(H,45,55)(H,46,56)(H,47,57)(H,53,54)(H2,48,49,58)/t24?,31-,32-,33-,34-,35-,38-/m0/s1
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21n/an/an/an/an/an/an/an/a



INSERM UMR1100,"Centre d'Etude des Pathologies Respiratoires" , Université de Tours , 37032 Tours , France.

Curated by ChEMBL


Assay Description
Inhibition of human PR3 using ABZ-VADnVADYQ-EDDnp as substrate by FRET assay


J Med Chem 61: 1858-1870 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01416
BindingDB Entry DOI: 10.7270/Q25B04ZT
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2


(Rattus norvegicus (Rat))
BDBM50461577
PNG
(CHEMBL4228914)
Show SMILES Brc1cccc(c1)-c1cnn2c1[nH]nc(-c1cc[nH]n1)c2=O
Show InChI InChI=1S/C14H9BrN6O/c15-9-3-1-2-8(6-9)10-7-17-21-13(10)20-19-12(14(21)22)11-4-5-16-18-11/h1-7,20H,(H,16,18)
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21n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method


Bioorg Med Chem 26: 2475-2487 (2018)


Article DOI: 10.1016/j.bmc.2018.04.011
BindingDB Entry DOI: 10.7270/Q2D79F10
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2


(Rattus norvegicus (Rat))
BDBM50461572
PNG
(CHEMBL4225762)
Show SMILES O=c1c(n[nH]c2c(cnn12)-c1cccnc1)-c1cc[nH]n1
Show InChI InChI=1S/C13H9N7O/c21-13-11(10-3-5-15-17-10)18-19-12-9(7-16-20(12)13)8-2-1-4-14-6-8/h1-7,19H,(H,15,17)
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51n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method


Bioorg Med Chem 26: 2475-2487 (2018)


Article DOI: 10.1016/j.bmc.2018.04.011
BindingDB Entry DOI: 10.7270/Q2D79F10
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2


(Rattus norvegicus (Rat))
BDBM50461576
PNG
(CHEMBL4228076)
Show SMILES Clc1cccc(c1)-c1cnn2c1[nH]nc(-c1cc[nH]n1)c2=O
Show InChI InChI=1S/C14H9ClN6O/c15-9-3-1-2-8(6-9)10-7-17-21-13(10)20-19-12(14(21)22)11-4-5-16-18-11/h1-7,20H,(H,16,18)
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66n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method


Bioorg Med Chem 26: 2475-2487 (2018)


Article DOI: 10.1016/j.bmc.2018.04.011
BindingDB Entry DOI: 10.7270/Q2D79F10
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2


(Rattus norvegicus (Rat))
BDBM50461571
PNG
(CHEMBL4225681)
Show SMILES Fc1ccc(cc1)-c1cnn2c1[nH]nc(-c1cc[nH]n1)c2=O
Show InChI InChI=1S/C14H9FN6O/c15-9-3-1-8(2-4-9)10-7-17-21-13(10)20-19-12(14(21)22)11-5-6-16-18-11/h1-7,20H,(H,16,18)
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77n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method


Bioorg Med Chem 26: 2475-2487 (2018)


Article DOI: 10.1016/j.bmc.2018.04.011
BindingDB Entry DOI: 10.7270/Q2D79F10
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2


(Rattus norvegicus (Rat))
BDBM50461579
PNG
(CHEMBL4227285)
Show SMILES Fc1cccc(c1)-c1cnn2c1[nH]nc(-c1cc[nH]n1)c2=O
Show InChI InChI=1S/C14H9FN6O/c15-9-3-1-2-8(6-9)10-7-17-21-13(10)20-19-12(14(21)22)11-4-5-16-18-11/h1-7,20H,(H,16,18)
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100n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method


Bioorg Med Chem 26: 2475-2487 (2018)


Article DOI: 10.1016/j.bmc.2018.04.011
BindingDB Entry DOI: 10.7270/Q2D79F10
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-2


(Rattus norvegicus (Rat)-RAT)
BDBM50461578
PNG
(CHEMBL4227819)
Show SMILES FC(F)(F)c1cccc(c1)-c1cnn2c1[nH]nc(-c1cc[nH]n1)c2=O
Show InChI InChI=1S/C15H9F3N6O/c16-15(17,18)9-3-1-2-8(6-9)10-7-20-24-13(10)23-22-12(14(24)25)11-4-5-19-21-11/h1-7,23H,(H,19,21)
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144n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha5/beta3/gamma2 receptor after 90 mins by liquid scintillation counting method


Bioorg Med Chem 26: 2475-2487 (2018)


Article DOI: 10.1016/j.bmc.2018.04.011
BindingDB Entry DOI: 10.7270/Q2D79F10
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2


(Rattus norvegicus (Rat))
BDBM50461580
PNG
(CHEMBL4229045)
Show SMILES O=c1c(n[nH]c2c(cnn12)-c1cccc2ccccc12)-c1cc[nH]n1
Show InChI InChI=1S/C18H12N6O/c25-18-16(15-8-9-19-21-15)22-23-17-14(10-20-24(17)18)13-7-3-5-11-4-1-2-6-12(11)13/h1-10,23H,(H,19,21)
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150n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method


Bioorg Med Chem 26: 2475-2487 (2018)


Article DOI: 10.1016/j.bmc.2018.04.011
BindingDB Entry DOI: 10.7270/Q2D79F10
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-2


(Rattus norvegicus (Rat)-RAT)
BDBM50461580
PNG
(CHEMBL4229045)
Show SMILES O=c1c(n[nH]c2c(cnn12)-c1cccc2ccccc12)-c1cc[nH]n1
Show InChI InChI=1S/C18H12N6O/c25-18-16(15-8-9-19-21-15)22-23-17-14(10-20-24(17)18)13-7-3-5-11-4-1-2-6-12(11)13/h1-10,23H,(H,19,21)
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159n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha5/beta3/gamma2 receptor after 90 mins by liquid scintillation counting method


Bioorg Med Chem 26: 2475-2487 (2018)


Article DOI: 10.1016/j.bmc.2018.04.011
BindingDB Entry DOI: 10.7270/Q2D79F10
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2


(Rattus norvegicus (Rat))
BDBM50461574
PNG
(CHEMBL4228009)
Show SMILES O=c1c(n[nH]c2c(cnn12)-c1cccs1)-c1cc[nH]n1
Show InChI InChI=1S/C12H8N6OS/c19-12-10(8-3-4-13-15-8)16-17-11-7(6-14-18(11)12)9-2-1-5-20-9/h1-6,17H,(H,13,15)
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285n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method


Bioorg Med Chem 26: 2475-2487 (2018)


Article DOI: 10.1016/j.bmc.2018.04.011
BindingDB Entry DOI: 10.7270/Q2D79F10
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-2


(Rattus norvegicus (Rat)-RAT)
BDBM50461575
PNG
(CHEMBL4228455)
Show SMILES O=c1c(n[nH]c2c(cnn12)-c1ccccc1)-c1cc[nH]n1
Show InChI InChI=1S/C14H10N6O/c21-14-12(11-6-7-15-17-11)18-19-13-10(8-16-20(13)14)9-4-2-1-3-5-9/h1-8,19H,(H,15,17)
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408n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha5/beta3/gamma2 receptor after 90 mins by liquid scintillation counting method


Bioorg Med Chem 26: 2475-2487 (2018)


Article DOI: 10.1016/j.bmc.2018.04.011
BindingDB Entry DOI: 10.7270/Q2D79F10
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2


(Rattus norvegicus (Rat))
BDBM50461575
PNG
(CHEMBL4228455)
Show SMILES O=c1c(n[nH]c2c(cnn12)-c1ccccc1)-c1cc[nH]n1
Show InChI InChI=1S/C14H10N6O/c21-14-12(11-6-7-15-17-11)18-19-13-10(8-16-20(13)14)9-4-2-1-3-5-9/h1-8,19H,(H,15,17)
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420n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method


Bioorg Med Chem 26: 2475-2487 (2018)


Article DOI: 10.1016/j.bmc.2018.04.011
BindingDB Entry DOI: 10.7270/Q2D79F10
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-2


(Rattus norvegicus (Rat)-RAT)
BDBM50461574
PNG
(CHEMBL4228009)
Show SMILES O=c1c(n[nH]c2c(cnn12)-c1cccs1)-c1cc[nH]n1
Show InChI InChI=1S/C12H8N6OS/c19-12-10(8-3-4-13-15-8)16-17-11-7(6-14-18(11)12)9-2-1-5-20-9/h1-6,17H,(H,13,15)
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662n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha5/beta3/gamma2 receptor after 90 mins by liquid scintillation counting method


Bioorg Med Chem 26: 2475-2487 (2018)


Article DOI: 10.1016/j.bmc.2018.04.011
BindingDB Entry DOI: 10.7270/Q2D79F10
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-2


(Rattus norvegicus (Rat)-RAT)
BDBM50461571
PNG
(CHEMBL4225681)
Show SMILES Fc1ccc(cc1)-c1cnn2c1[nH]nc(-c1cc[nH]n1)c2=O
Show InChI InChI=1S/C14H9FN6O/c15-9-3-1-8(2-4-9)10-7-17-21-13(10)20-19-12(14(21)22)11-5-6-16-18-11/h1-7,20H,(H,16,18)
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1.11E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha5/beta3/gamma2 receptor after 90 mins by liquid scintillation counting method


Bioorg Med Chem 26: 2475-2487 (2018)


Article DOI: 10.1016/j.bmc.2018.04.011
BindingDB Entry DOI: 10.7270/Q2D79F10
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-2


(Rattus norvegicus (Rat)-RAT)
BDBM50461577
PNG
(CHEMBL4228914)
Show SMILES Brc1cccc(c1)-c1cnn2c1[nH]nc(-c1cc[nH]n1)c2=O
Show InChI InChI=1S/C14H9BrN6O/c15-9-3-1-2-8(6-9)10-7-17-21-13(10)20-19-12(14(21)22)11-4-5-16-18-11/h1-7,20H,(H,16,18)
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1.12E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha5/beta3/gamma2 receptor after 90 mins by liquid scintillation counting method


Bioorg Med Chem 26: 2475-2487 (2018)


Article DOI: 10.1016/j.bmc.2018.04.011
BindingDB Entry DOI: 10.7270/Q2D79F10
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-2


(Rattus norvegicus (Rat)-RAT)
BDBM50461572
PNG
(CHEMBL4225762)
Show SMILES O=c1c(n[nH]c2c(cnn12)-c1cccnc1)-c1cc[nH]n1
Show InChI InChI=1S/C13H9N7O/c21-13-11(10-3-5-15-17-10)18-19-12-9(7-16-20(12)13)8-2-1-4-14-6-8/h1-7,19H,(H,15,17)
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1.24E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha5/beta3/gamma2 receptor after 90 mins by liquid scintillation counting method


Bioorg Med Chem 26: 2475-2487 (2018)


Article DOI: 10.1016/j.bmc.2018.04.011
BindingDB Entry DOI: 10.7270/Q2D79F10
More data for this
Ligand-Target Pair
Myeloblastin


(Homo sapiens (Human))
BDBM50263165
PNG
(CHEMBL4102959)
Show SMILES CC(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(C)=O)P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C34H37Cl2N4O10P/c1-20(51(48,49-26-13-7-23(35)8-14-26)50-27-15-9-24(36)10-16-27)37-32(45)29(19-31(43)44)38-33(46)28(18-22-5-11-25(42)12-6-22)39-34(47)30-4-3-17-40(30)21(2)41/h5-16,20,28-30,42H,3-4,17-19H2,1-2H3,(H,37,45)(H,38,46)(H,39,47)(H,43,44)/t20?,28-,29-,30-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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PC cid
PC sid
UniChem

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Article
PubMed
3.60E+3n/an/an/an/an/an/an/an/a



INSERM UMR1100,"Centre d'Etude des Pathologies Respiratoires" , Université de Tours , 37032 Tours , France.

Curated by ChEMBL


Assay Description
Inhibition of human PR3 using ABZ-VADnVADYQ-EDDnp as substrate by FRET assay


J Med Chem 61: 1858-1870 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01416
BindingDB Entry DOI: 10.7270/Q25B04ZT
More data for this
Ligand-Target Pair