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Compile Data Set for Download or QSAR

Found 19 hits of ic50 data for polymerid = 50006301   
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
Snake venom metalloproteinase BaP1


(Bothrops asper)		BDBM50420343
PNG
(CHEMBL2089170)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NO |r|
Show InChI InChI=1S/C24H32N4O4/c1-16(2)13-20(26-22(29)19(25)14-17-9-5-3-6-10-17)23(30)27-21(24(31)28-32)15-18-11-7-4-8-12-18/h3-12,16,19-21,32H,13-15,25H2,1-2H3,(H,26,29)(H,27,30)(H,28,31)/t19-,20-,21-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectroph...

ACS Med Chem Lett 3: 540-543 (2012)


Article DOI: 10.1021/ml300068r
BindingDB Entry DOI: 10.7270/Q2542PVS
More data for this
Ligand-Target Pair
Snake venom metalloproteinase BaP1


(Bothrops asper)		BDBM50063918
PNG
((2R,3S)-N*4*-Hydroxy-2-isobutyl-N*1*-((S)-1-methyl...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO
Show InChI InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectroph...

ACS Med Chem Lett 3: 540-543 (2012)


Article DOI: 10.1021/ml300068r
BindingDB Entry DOI: 10.7270/Q2542PVS
More data for this
Ligand-Target Pair
Snake venom metalloproteinase BaP1


(Bothrops asper)		BDBM50420344
PNG
(CHEMBL2089172)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#8] |r|
Show InChI InChI=1S/C21H35N7O4/c1-13(2)11-17(27-18(29)15(22)12-14-7-4-3-5-8-14)19(30)26-16(20(31)28-32)9-6-10-25-21(23)24/h3-5,7-8,13,15-17,32H,6,9-12,22H2,1-2H3,(H,26,30)(H,27,29)(H,28,31)(H4,23,24,25)/t15-,16-,17-/m0/s1
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n/an/a 4.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectroph...

ACS Med Chem Lett 3: 540-543 (2012)


Article DOI: 10.1021/ml300068r
BindingDB Entry DOI: 10.7270/Q2542PVS
More data for this
Ligand-Target Pair
Snake venom metalloproteinase BaP1


(Bothrops asper)		BDBM50239115
PNG
(CHEMBL4082030)
Show SMILES CC(C)c1ccc(OCC(=O)N\N=C2/C(=O)NC(=O)N=C2O)cc1 |c:19|
Show InChI InChI=1S/C15H16N4O5/c1-8(2)9-3-5-10(6-4-9)24-7-11(20)18-19-12-13(21)16-15(23)17-14(12)22/h3-6,8H,7H2,1-2H3,(H,18,20)(H2,16,17,21,22,23)
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n/an/a 1.70E+4n/an/an/an/an/an/a



UNICAMP

Curated by ChEMBL


Assay Description
Inhibition of Bothrops asper venom metalloprotease BaP1 assessed as reduction in proteolytic activity using azocasein as substrate measured after 90 ...

Bioorg Med Chem Lett 27: 2018-2022 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.007
BindingDB Entry DOI: 10.7270/Q2X06957
More data for this
Ligand-Target Pair
Snake venom metalloproteinase BaP1


(Bothrops asper)		BDBM50239116
PNG
(CHEMBL4098534)
Show SMILES Cc1ccc(OCC(=O)N\N=C2/C(=O)NC(=O)N=C2O)cc1 |c:17|
Show InChI InChI=1S/C13H12N4O5/c1-7-2-4-8(5-3-7)22-6-9(18)16-17-10-11(19)14-13(21)15-12(10)20/h2-5H,6H2,1H3,(H,16,18)(H2,14,15,19,20,21)
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n/an/a 2.00E+4n/an/an/an/an/an/a



UNICAMP

Curated by ChEMBL


Assay Description
Inhibition of Bothrops asper venom metalloprotease BaP1 assessed as reduction in proteolytic activity using azocasein as substrate measured after 90 ...

Bioorg Med Chem Lett 27: 2018-2022 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.007
BindingDB Entry DOI: 10.7270/Q2X06957
More data for this
Ligand-Target Pair
Snake venom metalloproteinase BaP1


(Bothrops asper)		BDBM50420345
PNG
(CHEMBL2089171)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NO |r|
Show InChI InChI=1S/C24H32N4O5/c1-15(2)12-20(26-22(30)19(25)13-16-6-4-3-5-7-16)23(31)27-21(24(32)28-33)14-17-8-10-18(29)11-9-17/h3-11,15,19-21,29,33H,12-14,25H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t19-,20-,21-/m0/s1
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n/an/a 3.09E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectroph...

ACS Med Chem Lett 3: 540-543 (2012)


Article DOI: 10.1021/ml300068r
BindingDB Entry DOI: 10.7270/Q2542PVS
More data for this
Ligand-Target Pair
Snake venom metalloproteinase BaP1


(Bothrops asper)		BDBM50420346
PNG
(CHEMBL2089166)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NO |r|
Show InChI InChI=1S/C26H33N5O4/c1-16(2)12-22(25(33)30-23(26(34)31-35)13-17-8-4-3-5-9-17)29-24(32)20(27)14-18-15-28-21-11-7-6-10-19(18)21/h3-11,15-16,20,22-23,28,35H,12-14,27H2,1-2H3,(H,29,32)(H,30,33)(H,31,34)/t20-,22-,23-/m0/s1
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n/an/a 3.42E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectroph...

ACS Med Chem Lett 3: 540-543 (2012)


Article DOI: 10.1021/ml300068r
BindingDB Entry DOI: 10.7270/Q2542PVS
More data for this
Ligand-Target Pair
Snake venom metalloproteinase BaP1


(Bothrops asper)		BDBM50420347
PNG
(CHEMBL2089168)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NO |r|
Show InChI InChI=1S/C26H33N5O5/c1-15(2)11-22(25(34)30-23(26(35)31-36)12-16-7-9-18(32)10-8-16)29-24(33)20(27)13-17-14-28-21-6-4-3-5-19(17)21/h3-10,14-15,20,22-23,28,32,36H,11-13,27H2,1-2H3,(H,29,33)(H,30,34)(H,31,35)/t20-,22-,23-/m0/s1
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n/an/a 4.62E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectroph...

ACS Med Chem Lett 3: 540-543 (2012)


Article DOI: 10.1021/ml300068r
BindingDB Entry DOI: 10.7270/Q2542PVS
More data for this
Ligand-Target Pair
Snake venom metalloproteinase BaP1


(Bothrops asper)		BDBM50420356
PNG
(NC 150 | PHENAZOPYRIDINE HYDROCHLORIDE)
Show SMILES Nc1ccc(\N=N\c2ccccc2)c(N)n1
Show InChI InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+
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n/an/a 5.43E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectroph...

ACS Med Chem Lett 3: 540-543 (2012)


Article DOI: 10.1021/ml300068r
BindingDB Entry DOI: 10.7270/Q2542PVS
More data for this
Ligand-Target Pair
Snake venom metalloproteinase BaP1


(Bothrops asper)		BDBM50420348
PNG
(CHEMBL2089167)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NO |r|
Show InChI InChI=1S/C23H31N7O4/c1-13(2)7-19(22(32)29-20(23(33)30-34)9-15-11-25-12-27-15)28-21(31)17(24)8-14-10-26-18-6-4-3-5-16(14)18/h3-6,10-13,17,19-20,26,34H,7-9,24H2,1-2H3,(H,25,27)(H,28,31)(H,29,32)(H,30,33)/t17-,19-,20-/m0/s1
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n/an/a 5.84E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectroph...

ACS Med Chem Lett 3: 540-543 (2012)


Article DOI: 10.1021/ml300068r
BindingDB Entry DOI: 10.7270/Q2542PVS
More data for this
Ligand-Target Pair
Snake venom metalloproteinase BaP1


(Bothrops asper)		BDBM50029799
PNG
(7-Methoxy-1-methyl-2,9-dihydro-1H-beta-carboline |...)
Show SMILES COc1ccc2c3CCN=C(C)c3[nH]c2c1 |t:9|
Show InChI InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3
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n/an/a 7.04E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectroph...

ACS Med Chem Lett 3: 540-543 (2012)


Article DOI: 10.1021/ml300068r
BindingDB Entry DOI: 10.7270/Q2542PVS
More data for this
Ligand-Target Pair
Snake venom metalloproteinase BaP1


(Bothrops asper)		BDBM50420350
PNG
(Actin-N | Furacilin | Furacin | Furazone | NITROFU...)
Show SMILES NC(=O)NN=Cc1ccc(o1)[N+]([O-])=O |w:5.5|
Show InChI InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)
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n/an/a 8.81E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectroph...

ACS Med Chem Lett 3: 540-543 (2012)


Article DOI: 10.1021/ml300068r
BindingDB Entry DOI: 10.7270/Q2542PVS
More data for this
Ligand-Target Pair
Snake venom metalloproteinase BaP1


(Bothrops asper)		BDBM50292332
PNG
(2,3,9,10-Tetramethoxy-5,6-dihydro-isoquino[3,2-a]i...)
Show SMILES COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC
Show InChI InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1
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n/an/a 9.33E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectroph...

ACS Med Chem Lett 3: 540-543 (2012)


Article DOI: 10.1021/ml300068r
BindingDB Entry DOI: 10.7270/Q2542PVS
More data for this
Ligand-Target Pair
Snake venom metalloproteinase BaP1


(Bothrops asper)		BDBM50420351
PNG
(CHEMBL2089173)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NO |r|
Show InChI InChI=1S/C21H30N6O4/c1-13(2)8-17(25-19(28)16(22)9-14-6-4-3-5-7-14)20(29)26-18(21(30)27-31)10-15-11-23-12-24-15/h3-7,11-13,16-18,31H,8-10,22H2,1-2H3,(H,23,24)(H,25,28)(H,26,29)(H,27,30)/t16-,17-,18-/m0/s1
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n/an/a 1.08E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectroph...

ACS Med Chem Lett 3: 540-543 (2012)


Article DOI: 10.1021/ml300068r
BindingDB Entry DOI: 10.7270/Q2542PVS
More data for this
Ligand-Target Pair
Snake venom metalloproteinase BaP1


(Bothrops asper)		BDBM50420352
PNG
(CHEMBL2089169)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NO |r,wU:8.8,23.24,wD:4.4,(35.38,-7.62,;35.4,-6.09,;36.73,-5.32,;34.06,-5.3,;34.08,-3.76,;32.75,-2.98,;31.41,-3.74,;31.4,-5.28,;30.09,-2.96,;28.74,-3.72,;30.1,-1.42,;31.34,-.51,;32.81,-.98,;33.71,.26,;32.8,1.51,;33.12,3.01,;31.98,4.04,;30.52,3.56,;30.2,2.06,;31.34,1.03,;35.42,-3,;35.43,-1.47,;36.75,-3.78,;38.09,-3.03,;38.1,-1.49,;39.44,-.72,;39.45,.81,;40.8,1.57,;40.81,3.11,;39.48,3.9,;42.15,3.88,;39.41,-3.81,;39.4,-5.34,;40.75,-3.05,;40.77,-1.51,)|
Show InChI InChI=1S/C23H36N8O4/c1-13(2)10-19(21(33)29-18(22(34)31-35)8-5-9-27-23(25)26)30-20(32)16(24)11-14-12-28-17-7-4-3-6-15(14)17/h3-4,6-7,12-13,16,18-19,28,35H,5,8-11,24H2,1-2H3,(H,29,33)(H,30,32)(H,31,34)(H4,25,26,27)/t16-,18-,19-/m0/s1
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n/an/a 2.17E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectroph...

ACS Med Chem Lett 3: 540-543 (2012)


Article DOI: 10.1021/ml300068r
BindingDB Entry DOI: 10.7270/Q2542PVS
More data for this
Ligand-Target Pair
Snake venom metalloproteinase BaP1


(Bothrops asper)		BDBM50420353
PNG
(CHEMBL2089159)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C26H33N5O4/c1-15(2)11-23(26(35)30-22(24(28)33)12-16-7-9-18(32)10-8-16)31-25(34)20(27)13-17-14-29-21-6-4-3-5-19(17)21/h3-10,14-15,20,22-23,29,32H,11-13,27H2,1-2H3,(H2,28,33)(H,30,35)(H,31,34)/t20-,22-,23-/m0/s1
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n/an/a 4.02E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectroph...

ACS Med Chem Lett 3: 540-543 (2012)


Article DOI: 10.1021/ml300068r
BindingDB Entry DOI: 10.7270/Q2542PVS
More data for this
Ligand-Target Pair
Snake venom metalloproteinase BaP1


(Bothrops asper)		BDBM50420357
PNG
(CHEMBL2089162)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C24H32N4O3/c1-16(2)13-21(28-23(30)19(25)14-17-9-5-3-6-10-17)24(31)27-20(22(26)29)15-18-11-7-4-8-12-18/h3-12,16,19-21H,13-15,25H2,1-2H3,(H2,26,29)(H,27,31)(H,28,30)/t19-,20-,21-/m0/s1
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n/an/a 8.25E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectroph...

ACS Med Chem Lett 3: 540-543 (2012)


Article DOI: 10.1021/ml300068r
BindingDB Entry DOI: 10.7270/Q2542PVS
More data for this
Ligand-Target Pair
Snake venom metalloproteinase BaP1


(Bothrops asper)		BDBM50420355
PNG
(CHEMBL2089163)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C24H32N4O4/c1-15(2)12-21(28-23(31)19(25)13-16-6-4-3-5-7-16)24(32)27-20(22(26)30)14-17-8-10-18(29)11-9-17/h3-11,15,19-21,29H,12-14,25H2,1-2H3,(H2,26,30)(H,27,32)(H,28,31)/t19-,20-,21-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectroph...

ACS Med Chem Lett 3: 540-543 (2012)


Article DOI: 10.1021/ml300068r
BindingDB Entry DOI: 10.7270/Q2542PVS
More data for this
Ligand-Target Pair
Snake venom metalloproteinase BaP1


(Bothrops asper)		BDBM50420354
PNG
(CHEMBL2089158)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C26H33N5O3/c1-16(2)12-23(26(34)30-22(24(28)32)13-17-8-4-3-5-9-17)31-25(33)20(27)14-18-15-29-21-11-7-6-10-19(18)21/h3-11,15-16,20,22-23,29H,12-14,27H2,1-2H3,(H2,28,32)(H,30,34)(H,31,33)/t20-,22-,23-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectroph...

ACS Med Chem Lett 3: 540-543 (2012)


Article DOI: 10.1021/ml300068r
BindingDB Entry DOI: 10.7270/Q2542PVS
More data for this
Ligand-Target Pair