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PubChem AID 651971

Compile Data Set for Download or QSAR

Found 249 hits of Enzyme Inhibition Constant Data   
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
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95823
PNG
(MLS001220202 | N-(3-Methoxy-phenyl)-2-(8-methyl-5H...)
Show SMILES COc1cccc(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(C)cc32)c1
Show InChI InChI=1S/C19H17N5O2S/c1-11-6-7-15-14(8-11)17-18(21-15)22-19(24-23-17)27-10-16(25)20-12-4-3-5-13(9-12)26-2/h3-9H,10H2,1-2H3,(H,20,25)(H,21,22,24)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM72157
PNG
(MLS000571934 | N-[2-(1H-benzimidazol-2-yl)ethyl]-4...)
Show SMILES [O-][N+](=O)c1cc(ccc1Cl)C(=O)NCCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C16H13ClN4O3/c17-11-6-5-10(9-14(11)21(23)24)16(22)18-8-7-15-19-12-3-1-2-4-13(12)20-15/h1-6,9H,7-8H2,(H,18,22)(H,19,20)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95868
PNG
(2-[3-(2-keto-2-morpholino-acetyl)indol-1-yl]-N-[3-...)
Show SMILES FC(F)(F)c1cccc(NC(=O)Cn2cc(C(=O)C(=O)N3CCOCC3)c3ccccc23)c1
Show InChI InChI=1S/C23H20F3N3O4/c24-23(25,26)15-4-3-5-16(12-15)27-20(30)14-29-13-18(17-6-1-2-7-19(17)29)21(31)22(32)28-8-10-33-11-9-28/h1-7,12-13H,8-11,14H2,(H,27,30)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95760
PNG
((2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromop...)
Show SMILES OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)NCc1nc2ccccc2[nH]1)c1ccc(Br)cc1 |c:9|
Show InChI InChI=1S/C24H26BrN3O4/c25-18-9-7-16(8-10-18)17-13-21(32-23(14-17)31-12-4-3-11-29)24(30)26-15-22-27-19-5-1-2-6-20(19)28-22/h1-2,5-10,13,17,23,29H,3-4,11-12,14-15H2,(H,26,30)(H,27,28)/t17-,23+/m1/s1
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95701
PNG
(2-[4-[(6-bromanyl-1H-benzimidazol-2-yl)amino]pheny...)
Show SMILES Brc1ccc2nc(Nc3ccc(CC(=O)NCCc4cccs4)cc3)[nH]c2c1
Show InChI InChI=1S/C21H19BrN4OS/c22-15-5-8-18-19(13-15)26-21(25-18)24-16-6-3-14(4-7-16)12-20(27)23-10-9-17-2-1-11-28-17/h1-8,11,13H,9-10,12H2,(H,23,27)(H2,24,25,26)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95801
PNG
((12aS)-2-methyl-6-(3-nitrophenyl)-6,7,12,12a-tetra...)
Show SMILES CN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2c2cccc(c2)[N+]([O-])=O)C1=O
Show InChI InChI=1S/C21H18N4O4/c1-23-11-18(26)24-17(21(23)27)10-15-14-7-2-3-8-16(14)22-19(15)20(24)12-5-4-6-13(9-12)25(28)29/h2-9,17,20,22H,10-11H2,1H3/t17-,20?/m0/s1
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM74708
PNG
(2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(2,4-dich...)
Show SMILES Clc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c(Cl)c1
Show InChI InChI=1S/C16H10Cl2N4OS/c17-9-5-6-10(11(18)7-9)15-21-22-16(23-15)24-8-14-19-12-3-1-2-4-13(12)20-14/h1-7H,8H2,(H,19,20)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM57561
PNG
(1-[1-(4-Bromo-phenyl)-2,5-dioxo-pyrrolidin-3-yl]-1...)
Show SMILES Oc1cc(N(CCc2ccccc2)C(=S)Nc2ccccc2)c(O)n1-c1ccc(Br)cc1
Show InChI InChI=1S/C25H22BrN3O2S/c26-19-11-13-21(14-12-19)29-23(30)17-22(24(29)31)28(16-15-18-7-3-1-4-8-18)25(32)27-20-9-5-2-6-10-20/h1-14,17,30-31H,15-16H2,(H,27,32)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95696
PNG
(MLS000121584 | N-(1,3-benzodioxol-5-yl)-2-[(8-meth...)
Show SMILES COc1ccc2[nH]c3nc(SCC(=O)Nc4ccc5OCOc5c4)nnc3c2c1
Show InChI InChI=1S/C19H15N5O4S/c1-26-11-3-4-13-12(7-11)17-18(21-13)22-19(24-23-17)29-8-16(25)20-10-2-5-14-15(6-10)28-9-27-14/h2-7H,8-9H2,1H3,(H,20,25)(H,21,22,24)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95765
PNG
((2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromop...)
Show SMILES OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)NCc2nc3ccccc3[nH]2)c2ccc(Br)cc2)cc1 |c:11|
Show InChI InChI=1S/C28H26BrN3O4/c29-22-11-9-20(10-12-22)21-13-25(28(34)30-15-26-31-23-3-1-2-4-24(23)32-26)36-27(14-21)35-17-19-7-5-18(16-33)6-8-19/h1-13,21,27,33H,14-17H2,(H,30,34)(H,31,32)/t21-,27+/m1/s1
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95798
PNG
((12aS)-2-(3-hydroxypropyl)-6-(3-nitrophenyl)-6,7,1...)
Show SMILES OCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2c2cccc(c2)[N+]([O-])=O)C1=O
Show InChI InChI=1S/C23H22N4O5/c28-10-4-9-25-13-20(29)26-19(23(25)30)12-17-16-7-1-2-8-18(16)24-21(17)22(26)14-5-3-6-15(11-14)27(31)32/h1-3,5-8,11,19,22,24,28H,4,9-10,12-13H2/t19-,22?/m0/s1
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95745
PNG
(3-[4-[4-(4-acetylphenyl)-1-piperazinyl]-4-oxobutyl...)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O
Show InChI InChI=1S/C24H25BrN4O4/c1-16(30)17-4-7-19(8-5-17)27-11-13-28(14-12-27)22(31)3-2-10-29-23(32)20-15-18(25)6-9-21(20)26-24(29)33/h4-9,15H,2-3,10-14H2,1H3,(H,26,33)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95733
PNG
(1-[3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-phenyl-...)
Show SMILES COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Nc2ccccc2)c1
Show InChI InChI=1S/C20H19N3O4S/c1-27-19-13-6-5-12-18(19)23-28(25,26)17-11-7-10-16(14-17)22-20(24)21-15-8-3-2-4-9-15/h2-14,23H,1H3,(H2,21,22,24)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95793
PNG
(2-[(1H-Benzoimidazol-2-ylamino)-methyl]-4,6-dichlo...)
Show SMILES Oc1c(Cl)cc(Cl)cc1CNc1nc2ccccc2[nH]1
Show InChI InChI=1S/C14H11Cl2N3O/c15-9-5-8(13(20)10(16)6-9)7-17-14-18-11-3-1-2-4-12(11)19-14/h1-6,20H,7H2,(H2,17,18,19)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95857
PNG
((2S,3R,12bS)-2-((benzo[d][1,3]dioxol-5-ylmethyl)(m...)
Show SMILES C[C@H](O)[C@H]1[C@H](C[C@@H]2N(CCc3c2[nH]c2ccccc32)C1=O)N(C)Cc1ccc2OCOc2c1
Show InChI InChI=1S/C26H29N3O4/c1-15(30)24-20(28(2)13-16-7-8-22-23(11-16)33-14-32-22)12-21-25-18(9-10-29(21)26(24)31)17-5-3-4-6-19(17)27-25/h3-8,11,15,20-21,24,27,30H,9-10,12-14H2,1-2H3/t15-,20-,21-,24-/m0/s1
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95820
PNG
(2-[(8-methyl-5H-[1,2,4]triazin[5,6-b]indol-3-yl)th...)
Show SMILES COc1ccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(C)cc32)cc1
Show InChI InChI=1S/C20H19N5O2S/c1-12-3-8-16-15(9-12)18-19(22-16)23-20(25-24-18)28-11-17(26)21-10-13-4-6-14(27-2)7-5-13/h3-9H,10-11H2,1-2H3,(H,21,26)(H,22,23,25)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95811
PNG
(MLS001211235 | N-(3-Bromo-phenyl)-3-[(2,4-dihydrox...)
Show SMILES CC(CC(=O)Nc1cccc(Br)c1)=NNC(=O)c1ccc(O)cc1O |w:13.14|
Show InChI InChI=1S/C17H16BrN3O4/c1-10(7-16(24)19-12-4-2-3-11(18)8-12)20-21-17(25)14-6-5-13(22)9-15(14)23/h2-6,8-9,22-23H,7H2,1H3,(H,19,24)(H,21,25)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM90540
PNG
((3Z)-N-(4-bromophenyl)-3-(4-nitrobenzyl)oximino-pr...)
Show SMILES [O-][N+](=O)c1ccc(CO[N-][CH+]CC(=O)Nc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C16H14BrN3O4/c17-13-3-5-14(6-4-13)19-16(21)9-10-18-24-11-12-1-7-15(8-2-12)20(22)23/h1-8,10H,9,11H2,(H,19,21)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95818
PNG
(2-(8-Fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-ylsul...)
Show SMILES Cc1ccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc32)cc1
Show InChI InChI=1S/C19H16FN5OS/c1-11-2-4-12(5-3-11)9-21-16(26)10-27-19-23-18-17(24-25-19)14-8-13(20)6-7-15(14)22-18/h2-8H,9-10H2,1H3,(H,21,26)(H,22,23,25)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95761
PNG
((2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cycloprop...)
Show SMILES OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)NCc2nc3ccccc3[nH]2)C2CC2)cc1 |c:11|
Show InChI InChI=1S/C25H27N3O4/c29-14-16-5-7-17(8-6-16)15-31-24-12-19(18-9-10-18)11-22(32-24)25(30)26-13-23-27-20-3-1-2-4-21(20)28-23/h1-8,11,18-19,24,29H,9-10,12-15H2,(H,26,30)(H,27,28)/t19-,24+/m1/s1
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95764
PNG
((2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-methyl...)
Show SMILES OCc1ccc(CO[C@@H]2C[C@@H](C=C(O2)C(=O)NCc2nc3ccccc3[nH]2)c2ccccc2)cc1 |c:11|
Show InChI InChI=1S/C28H27N3O4/c32-17-19-10-12-20(13-11-19)18-34-27-15-22(21-6-2-1-3-7-21)14-25(35-27)28(33)29-16-26-30-23-8-4-5-9-24(23)31-26/h1-14,22,27,32H,15-18H2,(H,29,33)(H,30,31)/t22-,27+/m1/s1
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n/an/a 835n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95819
PNG
(2-(8-Fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-ylsul...)
Show SMILES COc1ccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc32)cc1
Show InChI InChI=1S/C19H16FN5O2S/c1-27-13-5-2-11(3-6-13)9-21-16(26)10-28-19-23-18-17(24-25-19)14-8-12(20)4-7-15(14)22-18/h2-8H,9-10H2,1H3,(H,21,26)(H,22,23,25)
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n/an/a 879n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95856
PNG
((2S,3R,12bS)-2-((4-chlorobenzyl)(methyl)amino)-3-(...)
Show SMILES C[C@H](O)[C@H]1[C@H](C[C@@H]2N(CCc3c2[nH]c2ccccc32)C1=O)N(C)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C25H28ClN3O2/c1-15(30)23-21(28(2)14-16-7-9-17(26)10-8-16)13-22-24-19(11-12-29(22)25(23)31)18-5-3-4-6-20(18)27-24/h3-10,15,21-23,27,30H,11-14H2,1-2H3/t15-,21-,22-,23-/m0/s1
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95800
PNG
((12aS)-2-(3-isopropoxypropyl)-6-(3-nitrophenyl)-6,...)
Show SMILES CC(C)OCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2c2cccc(c2)[N+]([O-])=O)C1=O
Show InChI InChI=1S/C26H28N4O5/c1-16(2)35-12-6-11-28-15-23(31)29-22(26(28)32)14-20-19-9-3-4-10-21(19)27-24(20)25(29)17-7-5-8-18(13-17)30(33)34/h3-5,7-10,13,16,22,25,27H,6,11-12,14-15H2,1-2H3/t22-,25?/m0/s1
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95802
PNG
(4-acetyl-N-[3-(trifluoromethyl)benzyl]-1H-pyrrole-...)
Show SMILES CC(=O)c1c[nH]c(c1)C(=O)NCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C15H13F3N2O2/c1-9(21)11-6-13(19-8-11)14(22)20-7-10-3-2-4-12(5-10)15(16,17)18/h2-6,8,19H,7H2,1H3,(H,20,22)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95831
PNG
(MLS001079903 | N-[2-(4-chloroanilino)-2-keto-ethyl...)
Show SMILES CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(c(c1)[N+]([O-])=O)-n1cncn1
Show InChI InChI=1S/C18H15ClN6O4/c1-23(9-17(26)22-14-5-3-13(19)4-6-14)18(27)12-2-7-15(16(8-12)25(28)29)24-11-20-10-21-24/h2-8,10-11H,9H2,1H3,(H,22,26)
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n/an/a 1.18E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM57346
PNG
(1-[[2-(2,4-dichlorophenyl)quinolin-4-yl]carbonylam...)
Show SMILES Clc1ccc(c(Cl)c1)-c1cc(C(=O)NNC(=O)Nc2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C23H16Cl2N4O2/c24-14-10-11-17(19(25)12-14)21-13-18(16-8-4-5-9-20(16)27-21)22(30)28-29-23(31)26-15-6-2-1-3-7-15/h1-13H,(H,28,30)(H2,26,29,31)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95855
PNG
((2S,3R,12bS)-2-((3,5-dichlorobenzyl)(methyl)amino)...)
Show SMILES CN(Cc1cc(Cl)cc(Cl)c1)[C@H]1C[C@@H]2N(CCc3c2[nH]c2ccccc32)C(=O)[C@H]1CO
Show InChI InChI=1S/C24H25Cl2N3O2/c1-28(12-14-8-15(25)10-16(26)9-14)21-11-22-23-18(17-4-2-3-5-20(17)27-23)6-7-29(22)24(31)19(21)13-30/h2-5,8-10,19,21-22,27,30H,6-7,11-13H2,1H3/t19-,21-,22-/m0/s1
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n/an/a 1.33E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95821
PNG
(2-(8-Bromo-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulf...)
Show SMILES Cc1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(Br)cc32)s1
Show InChI InChI=1S/C14H10BrN7OS2/c1-6-19-22-14(25-6)17-10(23)5-24-13-18-12-11(20-21-13)8-4-7(15)2-3-9(8)16-12/h2-4H,5H2,1H3,(H,16,18,21)(H,17,22,23)
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n/an/a 1.36E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95777
PNG
((2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzot...)
Show SMILES OCCCCO[C@@H]1C[C@@H](C=C(O1)C(=O)NCc1nc2ccccc2[nH]1)c1csc2ccccc12 |c:9|
Show InChI InChI=1S/C26H27N3O4S/c30-11-5-6-12-32-25-14-17(19-16-34-23-10-4-1-7-18(19)23)13-22(33-25)26(31)27-15-24-28-20-8-2-3-9-21(20)29-24/h1-4,7-10,13,16-17,25,30H,5-6,11-12,14-15H2,(H,27,31)(H,28,29)/t17-,25+/m1/s1
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95822
PNG
(2-[(8-fluoranyl-5H-[1,2,4]triazino[5,6-b]indol-3-y...)
Show SMILES Fc1ccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc32)cc1
Show InChI InChI=1S/C18H13F2N5OS/c19-11-3-1-10(2-4-11)8-21-15(26)9-27-18-23-17-16(24-25-18)13-7-12(20)5-6-14(13)22-17/h1-7H,8-9H2,(H,21,26)(H,22,23,25)
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n/an/a 1.42E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95779
PNG
((2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-[[4-(hydr...)
Show SMILES C[C@H]1C[C@@H](OCc2ccc(CO)cc2)OC(=C1)C(=O)NCc1nc2ccccc2[nH]1 |c:16|
Show InChI InChI=1S/C23H25N3O4/c1-15-10-20(23(28)24-12-21-25-18-4-2-3-5-19(18)26-21)30-22(11-15)29-14-17-8-6-16(13-27)7-9-17/h2-10,15,22,27H,11-14H2,1H3,(H,24,28)(H,25,26)/t15-,22+/m1/s1
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95739
PNG
(MLS000679757 | N-(3-chloranyl-4-fluoranyl-phenyl)-...)
Show SMILES Fc1ccc(NC(=O)C2CC(=O)n3c(N2)nc2ccccc32)cc1Cl
Show InChI InChI=1S/C17H12ClFN4O2/c18-10-7-9(5-6-11(10)19)20-16(25)13-8-15(24)23-14-4-2-1-3-12(14)21-17(23)22-13/h1-7,13H,8H2,(H,20,25)(H,21,22)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95810
PNG
(MLS000999870 | N-(4-Methoxy-benzyl)-2-(5H-[1,2,4]t...)
Show SMILES COc1ccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccccc32)cc1
Show InChI InChI=1S/C19H17N5O2S/c1-26-13-8-6-12(7-9-13)10-20-16(25)11-27-19-22-18-17(23-24-19)14-4-2-3-5-15(14)21-18/h2-9H,10-11H2,1H3,(H,20,25)(H,21,22,24)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM87885
PNG
(MLS000700267 | S-[2-(3-methoxyanilino)-2-oxoethyl]...)
Show SMILES COc1cccc(NC(=O)CSC(N)=O)c1
Show InChI InChI=1S/C10H12N2O3S/c1-15-8-4-2-3-7(5-8)12-9(13)6-16-10(11)14/h2-5H,6H2,1H3,(H2,11,14)(H,12,13)
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n/an/a 1.57E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95778
PNG
((2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzot...)
Show SMILES OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)NCc2nc3ccccc3[nH]2)c2csc3ccccc23)cc1 |c:11|
Show InChI InChI=1S/C30H27N3O4S/c34-16-19-9-11-20(12-10-19)17-36-29-14-21(23-18-38-27-8-4-1-5-22(23)27)13-26(37-29)30(35)31-15-28-32-24-6-2-3-7-25(24)33-28/h1-13,18,21,29,34H,14-17H2,(H,31,35)(H,32,33)/t21-,29+/m0/s1
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM57358
PNG
(1-[[2-(3,4-dichlorophenyl)quinolin-4-yl]carbonylam...)
Show SMILES Clc1ccc(cc1Cl)-c1cc(C(=O)NNC(=O)Nc2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C23H16Cl2N4O2/c24-18-11-10-14(12-19(18)25)21-13-17(16-8-4-5-9-20(16)27-21)22(30)28-29-23(31)26-15-6-2-1-3-7-15/h1-13H,(H,28,30)(H2,26,29,31)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM76246
PNG
(MLS001143266 | N-(3-bromobenzyl)-2-[(3-ethylisoxaz...)
Show SMILES CCc1cc(Cn2nc(cc2C(=O)NCc2cccc(Br)c2)-c2ccccc2)on1
Show InChI InChI=1S/C23H21BrN4O2/c1-2-19-12-20(30-27-19)15-28-22(13-21(26-28)17-8-4-3-5-9-17)23(29)25-14-16-7-6-10-18(24)11-16/h3-13H,2,14-15H2,1H3,(H,25,29)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95748
PNG
((3Z)-N-(4-chlorophenyl)-3-(4-nitrobenzyl)oximino-p...)
Show SMILES [O-][N+](=O)c1ccc(CO[N-][CH+]CC(=O)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H14ClN3O4/c17-13-3-5-14(6-4-13)19-16(21)9-10-18-24-11-12-1-7-15(8-2-12)20(22)23/h1-8,10H,9,11H2,(H,19,21)
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n/an/a 1.73E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95735
PNG
(2-(1-benzimidazolyl)-N-(3-nitrophenyl)acetamide | ...)
Show SMILES [O-][N+](=O)c1cccc(NC(=O)Cn2cnc3ccccc23)c1
Show InChI InChI=1S/C15H12N4O3/c20-15(17-11-4-3-5-12(8-11)19(21)22)9-18-10-16-13-6-1-2-7-14(13)18/h1-8,10H,9H2,(H,17,20)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM50869
PNG
(4-(benzenesulfonyl)-N-(4-chlorophenyl)-4-[3-chloro...)
Show SMILES FC(F)(F)c1cnc(C(CCC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C22H17Cl2F3N2O3S/c23-15-6-8-16(9-7-15)29-20(30)11-10-19(33(31,32)17-4-2-1-3-5-17)21-18(24)12-14(13-28-21)22(25,26)27/h1-9,12-13,19H,10-11H2,(H,29,30)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95861
PNG
(2-[(3R,4S)-1-benzyl-4-(4-bromophenyl)-2-keto-pyrro...)
Show SMILES Brc1ccc(NC(=O)C[C@@H]2[C@H](CN(Cc3ccccc3)C2=O)c2ccc(Br)cc2)cc1
Show InChI InChI=1S/C25H22Br2N2O2/c26-19-8-6-18(7-9-19)23-16-29(15-17-4-2-1-3-5-17)25(31)22(23)14-24(30)28-21-12-10-20(27)11-13-21/h1-13,22-23H,14-16H2,(H,28,30)/t22-,23-/m1/s1
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n/an/a 1.78E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95799
PNG
((12aS)-2-(1-benzyl-4-piperidyl)-6-(3-nitrophenyl)-...)
Show SMILES [O-][N+](=O)c1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1ccccc31)C(=O)N(CC2=O)C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C32H31N5O4/c38-29-20-35(23-13-15-34(16-14-23)19-21-7-2-1-3-8-21)32(39)28-18-26-25-11-4-5-12-27(25)33-30(26)31(36(28)29)22-9-6-10-24(17-22)37(40)41/h1-12,17,23,28,31,33H,13-16,18-20H2/t28-,31?/m0/s1
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n/an/a 1.82E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95766
PNG
((2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benz...)
Show SMILES OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)NCc1nc2ccccc2[nH]1)c1ccc2OCOc2c1 |c:9|
Show InChI InChI=1S/C25H27N3O6/c29-9-3-4-10-31-24-13-17(16-7-8-20-21(11-16)33-15-32-20)12-22(34-24)25(30)26-14-23-27-18-5-1-2-6-19(18)28-23/h1-2,5-8,11-12,17,24,29H,3-4,9-10,13-15H2,(H,26,30)(H,27,28)/t17-,24+/m0/s1
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n/an/a 1.84E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95691
PNG
(3-[(5-bromanylthiophen-2-yl)sulfonylamino]-N-(4-ch...)
Show SMILES Clc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Br)s2)cc1
Show InChI InChI=1S/C13H12BrClN2O3S2/c14-11-5-6-13(21-11)22(19,20)16-8-7-12(18)17-10-3-1-9(15)2-4-10/h1-6,16H,7-8H2,(H,17,18)
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n/an/a 1.85E+3n/an/an/an/an/an/a



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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95872
PNG
(1-Nonyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-car...)
Show SMILES CCCCCCCCCC1NC(Cc2c1[nH]c1ccccc21)C(O)=O
Show InChI InChI=1S/C21H30N2O2/c1-2-3-4-5-6-7-8-13-18-20-16(14-19(22-18)21(24)25)15-11-9-10-12-17(15)23-20/h9-12,18-19,22-23H,2-8,13-14H2,1H3,(H,24,25)
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n/an/a 1.96E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95776
PNG
((2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-tert-buty...)
Show SMILES CC(C)(C)[C@@H]1C[C@H](OCc2ccc(CO)cc2)OC(=C1)C(=O)NCc1nc2ccccc2[nH]1 |c:19|
Show InChI InChI=1S/C26H31N3O4/c1-26(2,3)19-12-22(25(31)27-14-23-28-20-6-4-5-7-21(20)29-23)33-24(13-19)32-16-18-10-8-17(15-30)9-11-18/h4-12,19,24,30H,13-16H2,1-3H3,(H,27,31)(H,28,29)/t19-,24+/m0/s1
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n/an/a 1.99E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95825
PNG
(2-[(6-bromanyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfa...)
Show SMILES COc1cccc(NC(=O)CSc2nc3ncc(Br)cc3[nH]2)c1
Show InChI InChI=1S/C15H13BrN4O2S/c1-22-11-4-2-3-10(6-11)18-13(21)8-23-15-19-12-5-9(16)7-17-14(12)20-15/h2-7H,8H2,1H3,(H,18,21)(H,17,19,20)
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n/an/a 2.00E+3n/an/an/an/an/an/a



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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM71661
PNG
(3-[2-(2-Methylcarbamoylmethyl-benzoimidazol-1-yl)-...)
Show SMILES CCOC(=O)c1cccc(NC(=O)Cn2c(CC(=O)NC)nc3ccccc23)c1
Show InChI InChI=1S/C21H22N4O4/c1-3-29-21(28)14-7-6-8-15(11-14)23-20(27)13-25-17-10-5-4-9-16(17)24-18(25)12-19(26)22-2/h4-11H,3,12-13H2,1-2H3,(H,22,26)(H,23,27)
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n/an/a 2.05E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Trypanosoma brucei brucei strain 927/4 GUTat10.1)		BDBM95834
PNG
(MLS001143278 | N-(3-bromobenzyl)-2-[(3-methylisoxa...)
Show SMILES Cc1cc(Cn2nc(cc2C(=O)NCc2cccc(Br)c2)-c2ccccc2)on1
Show InChI InChI=1S/C22H19BrN4O2/c1-15-10-19(29-26-15)14-27-21(12-20(25-27)17-7-3-2-4-8-17)22(28)24-13-16-6-5-9-18(23)11-16/h2-12H,13-14H2,1H3,(H,24,28)
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n/an/a 2.08E+3n/an/an/an/an/an/a



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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2XP73JZ
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%