Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50043365   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Isocitrate lyase (Mycobacterium tuberculosis)	BDBM50274515 (3-nitropropanoic acid | 3-nitropropionic acid | Bo...) Show SMILES [O-]C(=O)CC[N+]([O-])=O Show InChI InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	5.07E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis recombinant isocitrate lyase expressed in Escherichia coli BL21 (DE3) using isocitrate as substrate after 10...				Citation and Details Article DOI: 10.1007/s00044-013-0845-4 BindingDB Entry DOI: 10.7270/Q27H1M17
					More data for this Ligand-Target Pair
Isocitrate lyase (Mycobacterium tuberculosis)	BDBM50440014 (CHEMBL2425396) Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:42.44,24.27,8.15,53.55,wD:30.40,18.21,4.4,(44.48,-37.46,;43.15,-36.69,;43.15,-35.15,;41.82,-34.38,;41.82,-32.84,;40.49,-32.07,;39.15,-32.84,;39.15,-34.38,;37.81,-32.07,;37.81,-30.53,;39.15,-29.76,;40.56,-30.4,;41.6,-29.25,;40.83,-27.91,;39.31,-28.23,;36.48,-32.84,;35.15,-32.07,;35.15,-30.53,;33.82,-32.84,;33.82,-34.38,;35.15,-35.15,;32.48,-32.07,;31.14,-32.84,;31.14,-34.38,;29.82,-32.07,;29.82,-30.53,;31.14,-29.76,;28.48,-32.84,;27.15,-32.07,;27.15,-30.53,;25.81,-32.84,;25.81,-34.38,;27.15,-35.15,;28.48,-34.38,;29.82,-35.15,;29.82,-36.7,;31.15,-37.47,;28.48,-37.47,;27.15,-36.7,;24.48,-32.07,;23.15,-32.84,;23.15,-34.38,;21.81,-32.07,;20.48,-32.84,;21.81,-30.53,;23.15,-29.76,;24.55,-30.4,;25.59,-29.25,;24.81,-27.91,;23.31,-28.23,;43.15,-32.07,;43.15,-30.53,;44.48,-32.84,;45.82,-32.07,;45.82,-30.53,;47.15,-29.76,;47.15,-28.22,;48.49,-27.45,;48.49,-25.91,;47.15,-25.14,;49.82,-25.14,;47.15,-32.84,;48.49,-32.07,;47.15,-34.38,)| Show InChI InChI=1S/C38H56N14O11S/c1-64-10-8-25(32(57)48-26(37(62)63)3-2-9-44-38(40)41)47-34(59)28(13-22-15-43-19-46-22)50-35(60)29(16-53)52-36(61)30(17-54)51-33(58)27(11-20-4-6-23(55)7-5-20)49-31(56)24(39)12-21-14-42-18-45-21/h4-7,14-15,18-19,24-30,53-55H,2-3,8-13,16-17,39H2,1H3,(H,42,45)(H,43,46)(H,47,59)(H,48,57)(H,49,56)(H,50,60)(H,51,58)(H,52,61)(H,62,63)(H4,40,41,44)/t24-,25-,26-,27-,28-,29-,30-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.26E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis recombinant isocitrate lyase expressed in Escherichia coli BL21 (DE3) using isocitrate as substrate after 10...				Citation and Details Article DOI: 10.1007/s00044-013-0845-4 BindingDB Entry DOI: 10.7270/Q27H1M17
					More data for this Ligand-Target Pair
Isocitrate lyase (Mycobacterium tuberculosis)	BDBM50440015 (CHEMBL2425395) Show SMILES [#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](-[#8])=O |r| Show InChI InChI=1S/C33H53N11O12/c34-17(15-24(35)46)29(52)43-13-3-7-22(43)31(54)42-12-2-6-21(42)28(51)40-19(9-10-25(47)48)27(50)39-18(5-1-11-38-33(36)37)26(49)41-20(16-45)30(53)44-14-4-8-23(44)32(55)56/h17-23,45H,1-16,34H2,(H2,35,46)(H,39,50)(H,40,51)(H,41,49)(H,47,48)(H,55,56)(H4,36,37,38)/t17-,18-,19-,20-,21-,22-,23-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.42E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis recombinant isocitrate lyase expressed in Escherichia coli BL21 (DE3) using isocitrate as substrate after 10...				Citation and Details Article DOI: 10.1007/s00044-013-0845-4 BindingDB Entry DOI: 10.7270/Q27H1M17
					More data for this Ligand-Target Pair
Isocitrate lyase (Mycobacterium tuberculosis)	BDBM50440012 (CHEMBL2425398) Show SMILES CSCC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O |r| Show InChI InChI=1S/C38H57N9O11S/c1-20(2)14-26(43-34(53)27(16-23-17-40-19-41-23)44-32(51)25(11-13-59-4)42-36(55)31(39)21(3)49)33(52)46-29(18-48)37(56)47-12-5-6-30(47)35(54)45-28(38(57)58)15-22-7-9-24(50)10-8-22/h7-10,17,19-21,25-31,48-50H,5-6,11-16,18,39H2,1-4H3,(H,40,41)(H,42,55)(H,43,53)(H,44,51)(H,45,54)(H,46,52)(H,57,58)/t21-,25+,26+,27+,28+,29+,30+,31+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.56E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis recombinant isocitrate lyase expressed in Escherichia coli BL21 (DE3) using isocitrate as substrate after 10...				Citation and Details Article DOI: 10.1007/s00044-013-0845-4 BindingDB Entry DOI: 10.7270/Q27H1M17
					More data for this Ligand-Target Pair
Isocitrate lyase (Mycobacterium tuberculosis)	BDBM50440013 (CHEMBL2425397) Show SMILES [#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O |r| Show InChI InChI=1S/C30H57N13O11/c1-13(2)20(42-24(49)17(7-5-9-36-29(32)33)39-22(47)14(3)38-23(48)16(31)11-44)26(51)43-21(15(4)46)27(52)41-19(12-45)25(50)40-18(28(53)54)8-6-10-37-30(34)35/h13-21,44-46H,5-12,31H2,1-4H3,(H,38,48)(H,39,47)(H,40,50)(H,41,52)(H,42,49)(H,43,51)(H,53,54)(H4,32,33,36)(H4,34,35,37)/t14-,15+,16-,17-,18-,19-,20-,21-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.66E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis recombinant isocitrate lyase expressed in Escherichia coli BL21 (DE3) using isocitrate as substrate after 10...				Citation and Details Article DOI: 10.1007/s00044-013-0845-4 BindingDB Entry DOI: 10.7270/Q27H1M17
					More data for this Ligand-Target Pair
Isocitrate lyase (Mycobacterium tuberculosis)	BDBM50440016 (CHEMBL2425394) Show SMILES C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(N)=O)C(O)=O |r| Show InChI InChI=1S/C27H47N9O10/c1-14(33-24(42)17(6-3-4-10-28)34-23(41)16(29)8-9-20(30)38)22(40)35-18(13-37)26(44)36-11-5-7-19(36)25(43)31-12-21(39)32-15(2)27(45)46/h14-19,37H,3-13,28-29H2,1-2H3,(H2,30,38)(H,31,43)(H,32,39)(H,33,42)(H,34,41)(H,35,40)(H,45,46)/t14-,15-,16-,17-,18-,19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.72E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis recombinant isocitrate lyase expressed in Escherichia coli BL21 (DE3) using isocitrate as substrate after 10...				Citation and Details Article DOI: 10.1007/s00044-013-0845-4 BindingDB Entry DOI: 10.7270/Q27H1M17
					More data for this Ligand-Target Pair
Isocitrate lyase (Mycobacterium tuberculosis)	BDBM50440010 (CHEMBL2425400) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(O)=O |r| Show InChI InChI=1S/C32H55N7O13/c1-15(2)11-19(35-26(45)18(8-9-24(43)44)34-30(49)25(33)17(5)42)27(46)37-21(13-40)28(47)36-20(12-16(3)4)31(50)39-10-6-7-23(39)29(48)38-22(14-41)32(51)52/h15-23,25,40-42H,6-14,33H2,1-5H3,(H,34,49)(H,35,45)(H,36,47)(H,37,46)(H,38,48)(H,43,44)(H,51,52)/t17-,18+,19+,20+,21+,22+,23+,25+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.82E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis recombinant isocitrate lyase expressed in Escherichia coli BL21 (DE3) using isocitrate as substrate after 10...				Citation and Details Article DOI: 10.1007/s00044-013-0845-4 BindingDB Entry DOI: 10.7270/Q27H1M17
					More data for this Ligand-Target Pair
Isocitrate lyase (Mycobacterium tuberculosis)	BDBM50440011 (CHEMBL2425399) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r| Show InChI InChI=1S/C27H47N9O13/c1-11(2)6-15(23(44)31-12(3)21(42)32-14(27(48)49)4-5-19(29)40)33-24(45)17(9-38)35-26(47)18(10-39)36-25(46)16(8-37)34-22(43)13(28)7-20(30)41/h11-18,37-39H,4-10,28H2,1-3H3,(H2,29,40)(H2,30,41)(H,31,44)(H,32,42)(H,33,45)(H,34,43)(H,35,47)(H,36,46)(H,48,49)/t12-,13-,14-,15-,16-,17-,18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article	n/a	n/a	1.90E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis recombinant isocitrate lyase expressed in Escherichia coli BL21 (DE3) using isocitrate as substrate after 10...				Citation and Details Article DOI: 10.1007/s00044-013-0845-4 BindingDB Entry DOI: 10.7270/Q27H1M17
					More data for this Ligand-Target Pair
Isocitrate lyase (Mycobacterium tuberculosis)	BDBM50440005 (CHEMBL2425405) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(O)=O |r| Show InChI InChI=1S/C38H63N11O9S/c1-8-22(6)31(49-32(51)25(39)13-23-15-40-18-42-23)37(56)48-30(17-50)36(55)46-28(14-24-16-41-19-43-24)35(54)45-27(11-20(2)3)34(53)44-26(9-10-59-7)33(52)47-29(38(57)58)12-21(4)5/h15-16,18-22,25-31,50H,8-14,17,39H2,1-7H3,(H,40,42)(H,41,43)(H,44,53)(H,45,54)(H,46,55)(H,47,52)(H,48,56)(H,49,51)(H,57,58)/t22-,25-,26-,27-,28-,29-,30-,31-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.92E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis recombinant isocitrate lyase expressed in Escherichia coli BL21 (DE3) using isocitrate as substrate after 10...				Citation and Details Article DOI: 10.1007/s00044-013-0845-4 BindingDB Entry DOI: 10.7270/Q27H1M17
					More data for this Ligand-Target Pair
Isocitrate lyase (Mycobacterium tuberculosis)	BDBM50440007 (CHEMBL2425403) Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(O)=O |r| Show InChI InChI=1S/C36H59N7O10S/c1-18(2)15-25(37)32(48)42-28(17-23-9-11-24(45)12-10-23)34(50)38-20(5)30(46)41-27(16-19(3)4)33(49)39-21(6)31(47)43-29(22(7)44)35(51)40-26(36(52)53)13-14-54-8/h9-12,18-22,25-29,44-45H,13-17,37H2,1-8H3,(H,38,50)(H,39,49)(H,40,51)(H,41,46)(H,42,48)(H,43,47)(H,52,53)/t20-,21-,22+,25-,26-,27-,28-,29-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	2.04E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis recombinant isocitrate lyase expressed in Escherichia coli BL21 (DE3) using isocitrate as substrate after 10...				Citation and Details Article DOI: 10.1007/s00044-013-0845-4 BindingDB Entry DOI: 10.7270/Q27H1M17
					More data for this Ligand-Target Pair
Isocitrate lyase (Mycobacterium tuberculosis)	BDBM50440008 (CHEMBL2425402) Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O |r| Show InChI InChI=1S/C35H63N7O9/c1-18(2)13-23(36)30(45)41-29(22(9)43)34(49)39-24(14-19(3)4)31(46)37-17-28(44)42-12-10-11-27(42)33(48)38-25(15-20(5)6)32(47)40-26(35(50)51)16-21(7)8/h18-27,29,43H,10-17,36H2,1-9H3,(H,37,46)(H,38,48)(H,39,49)(H,40,47)(H,41,45)(H,50,51)/t22-,23+,24+,25+,26+,27+,29+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	2.08E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis recombinant isocitrate lyase expressed in Escherichia coli BL21 (DE3) using isocitrate as substrate after 10...				Citation and Details Article DOI: 10.1007/s00044-013-0845-4 BindingDB Entry DOI: 10.7270/Q27H1M17
					More data for this Ligand-Target Pair
Isocitrate lyase (Mycobacterium tuberculosis)	BDBM50440009 (CHEMBL2425401) Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(O)=O |r| Show InChI InChI=1S/C34H58N10O11/c1-15(2)10-21(35)28(48)43-27(19(7)46)33(53)40-22(8-9-25(36)47)29(49)42-24(12-20-13-37-14-38-20)30(50)41-23(11-16(3)4)31(51)44-26(18(6)45)32(52)39-17(5)34(54)55/h13-19,21-24,26-27,45-46H,8-12,35H2,1-7H3,(H2,36,47)(H,37,38)(H,39,52)(H,40,53)(H,41,50)(H,42,49)(H,43,48)(H,44,51)(H,54,55)/t17-,18+,19+,21-,22-,23-,24-,26-,27-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	2.14E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis recombinant isocitrate lyase expressed in Escherichia coli BL21 (DE3) using isocitrate as substrate after 10...				Citation and Details Article DOI: 10.1007/s00044-013-0845-4 BindingDB Entry DOI: 10.7270/Q27H1M17
					More data for this Ligand-Target Pair
Isocitrate lyase (Mycobacterium tuberculosis)	BDBM50440006 (CHEMBL2425404) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O |r| Show InChI InChI=1S/C31H58N8O11/c1-14(2)12-20(36-28(46)21(13-40)37-30(48)23(17(6)41)38-29(47)22(33)15(3)4)27(45)35-19(10-8-9-11-32)26(44)34-16(5)25(43)39-24(18(7)42)31(49)50/h14-24,40-42H,8-13,32-33H2,1-7H3,(H,34,44)(H,35,45)(H,36,46)(H,37,48)(H,38,47)(H,39,43)(H,49,50)/t16-,17+,18+,19-,20-,21-,22-,23-,24-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	2.28E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis recombinant isocitrate lyase expressed in Escherichia coli BL21 (DE3) using isocitrate as substrate after 10...				Citation and Details Article DOI: 10.1007/s00044-013-0845-4 BindingDB Entry DOI: 10.7270/Q27H1M17
					More data for this Ligand-Target Pair