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Compile Data Set for Download or QSAR

Found 17 hits with Last Name = 'gortat' and Initial = 'a'   
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
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)		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)		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
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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)		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