Compile Data Set for Download or QSAR
Found 17 Enz. Inhib. hit(s) with Target = 'Biotin--[biotin carboxyl-carrier protein] ligase'
TargetBiotin--[biotin carboxyl-carrier protein] ligase(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50119305(CHEMBL3613837)
Show SMILES CC[NH+](CC)CC.Nc1ncnc2n(cnc12)[C@H]1CNC[C@@H](COS(=O)(=O)[N-]C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)O1
Show InChI InChI=1S/C20H29N9O6S2.C6H15N/c21-18-17-19(24-9-23-18)29(10-25-17)15-6-22-5-11(35-15)7-34-37(32,33)28-14(30)4-2-1-3-13-16-12(8-36-13)26-20(31)27-16;1-4-7(5-2)6-3/h9-13,15-16,22H,1-8H2,(H5,21,23,24,26,27,28,30,31);4-6H2,1-3H3/t11-,12-,13-,15+,16-;/m0./s1
Affinity DataKd:  0.324nMAssay Description:Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysisMore data for this Ligand-Target Pair
TargetBiotin--[biotin carboxyl-carrier protein] ligase(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50445156(CHEMBL3103888)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCS(=O)(=O)[N-]C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H30N8O7S2/c22-18-15-19(24-8-23-18)29(9-25-15)20-17(32)16(31)11(36-20)5-6-38(34,35)28-13(30)4-2-1-3-12-14-10(7-37-12)26-21(33)27-14/h8-12,14,16-17,20,31-32H,1-7H2,(H5,22,23,24,26,27,28,30,33)/p-1/t10-,11+,12-,14-,16+,17+,20+/m0/s1
Affinity DataKd:  0.100nMAssay Description:Inhibition of biotin binding to Mycobacterium tuberculosis BirA by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetBiotin--[biotin carboxyl-carrier protein] ligase(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50119307(CHEMBL3613835)
Show SMILES CC[NH+](CC)CC.Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@@H]1F
Show InChI InChI=1S/C20H27FN8O7S2.C6H15N/c21-13-16(31)10(36-19(13)29-8-25-15-17(22)23-7-24-18(15)29)5-35-38(33,34)28-12(30)4-2-1-3-11-14-9(6-37-11)26-20(32)27-14;1-4-7(5-2)6-3/h7-11,13-14,16,19,31H,1-6H2,(H5,22,23,24,26,27,28,30,32);4-6H2,1-3H3/t9-,10+,11-,13-,14-,16+,19+;/m0./s1
Affinity DataKd:  0.153nMAssay Description:Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysisMore data for this Ligand-Target Pair
TargetBiotin--[biotin carboxyl-carrier protein] ligase(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50119364(CHEMBL3613834)
Show SMILES CC[NH+](CC)CC.Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNS(=O)(=O)[N-]C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1F
Show InChI InChI=1S/C20H28FN9O6S2.C6H15N/c21-13-16(32)10(36-19(13)30-8-25-15-17(22)23-7-24-18(15)30)5-26-38(34,35)29-12(31)4-2-1-3-11-14-9(6-37-11)27-20(33)28-14;1-4-7(5-2)6-3/h7-11,13-14,16,19,26,32H,1-6H2,(H5,22,23,24,27,28,29,31,33);4-6H2,1-3H3/t9-,10+,11-,13+,14-,16+,19+;/m0./s1
Affinity DataKd:  0.614nMAssay Description:Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysisMore data for this Ligand-Target Pair
TargetBiotin--[biotin carboxyl-carrier protein] ligase(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50119406(CHEMBL3613833)
Show SMILES CC[NH+](CC)CC.Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNS(=O)(=O)[N-]C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@@H]1N=[N+]=[N-]
Show InChI InChI=1S/C20H28N12O6S2.C6H15N/c21-17-15-18(24-7-23-17)32(8-25-15)19-14(29-31-22)16(34)10(38-19)5-26-40(36,37)30-12(33)4-2-1-3-11-13-9(6-39-11)27-20(35)28-13;1-4-7(5-2)6-3/h7-11,13-14,16,19,26,34H,1-6H2,(H5,21,23,24,27,28,30,33,35);4-6H2,1-3H3/t9-,10+,11-,13-,14-,16+,19+;/m0./s1
Affinity DataKd:  0.0270nMAssay Description:Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysisMore data for this Ligand-Target Pair
TargetBiotin--[biotin carboxyl-carrier protein] ligase(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50119427(CHEMBL3613832)
Show SMILES CC[NH+](CC)CC.N[C@@H]1[C@H](O)[C@@H](CNS(=O)(=O)[N-]C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)O[C@H]1n1cnc2c(N)ncnc12
Show InChI InChI=1S/C20H30N10O6S2.C6H15N/c21-13-16(32)10(36-19(13)30-8-25-15-17(22)23-7-24-18(15)30)5-26-38(34,35)29-12(31)4-2-1-3-11-14-9(6-37-11)27-20(33)28-14;1-4-7(5-2)6-3/h7-11,13-14,16,19,26,32H,1-6,21H2,(H5,22,23,24,27,28,29,31,33);4-6H2,1-3H3/t9-,10+,11-,13+,14-,16+,19+;/m0./s1
Affinity DataKd:  0.627nMAssay Description:Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysisMore data for this Ligand-Target Pair
TargetBiotin--[biotin carboxyl-carrier protein] ligase(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50119431(CHEMBL3613831)
Show SMILES CC[NH+](CC)CC.Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNS(=O)(=O)[N-]C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1N=[N+]=[N-]
Show InChI InChI=1S/C20H28N12O6S2.C6H15N/c21-17-15-18(24-7-23-17)32(8-25-15)19-14(29-31-22)16(34)10(38-19)5-26-40(36,37)30-12(33)4-2-1-3-11-13-9(6-39-11)27-20(35)28-13;1-4-7(5-2)6-3/h7-11,13-14,16,19,26,34H,1-6H2,(H5,21,23,24,27,28,30,33,35);4-6H2,1-3H3/t9-,10+,11-,13-,14+,16+,19+;/m0./s1
Affinity DataKd:  0.933nMAssay Description:Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysisMore data for this Ligand-Target Pair
TargetBiotin--[biotin carboxyl-carrier protein] ligase(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50119447(CHEMBL3613830)
Show SMILES CC[NH+](CC)CC.Nc1ncnc2n(cnc12)[C@H]1CC[C@@H](CNS(=O)(=O)[N-]C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C1
Show InChI InChI=1S/C21H31N9O4S2.C6H15N/c22-19-18-20(24-10-23-19)30(11-25-18)13-6-5-12(7-13)8-26-36(33,34)29-16(31)4-2-1-3-15-17-14(9-35-15)27-21(32)28-17;1-4-7(5-2)6-3/h10-15,17,26H,1-9H2,(H5,22,23,24,27,28,29,31,32);4-6H2,1-3H3/t12-,13+,14+,15+,17+;/m1./s1
Affinity DataKd:  0.540nMAssay Description:Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysisMore data for this Ligand-Target Pair
TargetBiotin--[biotin carboxyl-carrier protein] ligase(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50119452(CHEMBL3613829)
Show SMILES CC[NH+](CC)CC.Nc1ncnc2n(cnc12)[C@@H]1C[C@H](CNS(=O)(=O)[N-]C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C=C1
Show InChI InChI=1S/C21H29N9O4S2.C6H15N/c22-19-18-20(24-10-23-19)30(11-25-18)13-6-5-12(7-13)8-26-36(33,34)29-16(31)4-2-1-3-15-17-14(9-35-15)27-21(32)28-17;1-4-7(5-2)6-3/h5-6,10-15,17,26H,1-4,7-9H2,(H5,22,23,24,27,28,29,31,32);4-6H2,1-3H3/t12-,13+,14+,15+,17+;/m1./s1
Affinity DataKd:  2.10nMAssay Description:Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysisMore data for this Ligand-Target Pair
TargetBiotin--[biotin carboxyl-carrier protein] ligase(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50119453(CHEMBL3613828)
Show SMILES CC[NH+](CC)CC.Nc1ncnc2n(cnc12)[C@@H]1C[C@H](CNS(=O)(=O)[N-]C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C62H111N11O12/c1-24-26-28-40(15)52(75)51-57(80)65-43(27-25-2)59(82)68(18)33-48(74)69(19)45(30-35(5)6)55(78)67-49(38(11)12)56(79)66-44(29-34(3)4)54(77)63-41(16)53(76)64-42(17)58(81)70(20)46(31-36(7)8)60(83)71(21)47(32-37(9)10)61(84)72(22)50(39(13)14)62(85)73(51)23/h24,26,34-47,49-52,75H,25,27-33H2,1-23H3,(H,63,77)(H,64,76)(H,65,80)(H,66,79)(H,67,78)/b26-24+/t40-,41?,42-,43?,44?,45-,46+,47+,49-,50+,51?,52-/m1/s1
Affinity DataKd:  0.753nMAssay Description:Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysisMore data for this Ligand-Target Pair
TargetBiotin--[biotin carboxyl-carrier protein] ligase(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50119454(CHEMBL3140272)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H29N9O7S2/c21-17-14-18(23-7-22-17)29(8-24-14)19-16(32)15(31)10(36-19)5-25-38(34,35)28-12(30)4-2-1-3-11-13-9(6-37-11)26-20(33)27-13/h7-11,13,15-16,19,25,31-32H,1-6H2,(H,28,30)(H2,21,22,23)(H2,26,27,33)/t9-,10+,11-,13-,15+,16+,19+/m0/s1
Affinity DataKd:  0.865nMAssay Description:Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysisMore data for this Ligand-Target Pair
TargetBiotin--[biotin carboxyl-carrier protein] ligase(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50119455(CHEMBL3613838)
Show SMILES CC[NH+](CC)CC.Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNS(=O)(=O)[N-]C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C[C@H]1O
Show InChI InChI=1S/C20H29N9O6S2.C6H15N/c21-17-16-18(23-8-22-17)29(9-24-16)19-12(30)5-10(35-19)6-25-37(33,34)28-14(31)4-2-1-3-13-15-11(7-36-13)26-20(32)27-15;1-4-7(5-2)6-3/h8-13,15,19,25,30H,1-7H2,(H5,21,22,23,26,27,28,31,32);4-6H2,1-3H3/t10-,11-,12+,13-,15-,19+;/m0./s1
Affinity DataKd:  0.592nMAssay Description:Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysisMore data for this Ligand-Target Pair
TargetBiotin--[biotin carboxyl-carrier protein] ligase(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50119456(CHEMBL3613839)
Show SMILES CC[NH+](CC)CC.Nc1ncnc2n(COCCNS(=O)(=O)[N-]C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cnc12
Show InChI InChI=1S/C18H27N9O5S2.C6H15N/c19-16-15-17(21-8-20-16)27(9-22-15)10-32-6-5-23-34(30,31)26-13(28)4-2-1-3-12-14-11(7-33-12)24-18(29)25-14;1-4-7(5-2)6-3/h8-9,11-12,14,23H,1-7,10H2,(H5,19,20,21,24,25,26,28,29);4-6H2,1-3H3/t11-,12-,14-;/m0./s1
Affinity DataKd:  0.315nMAssay Description:Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysisMore data for this Ligand-Target Pair
TargetBiotin--[biotin carboxyl-carrier protein] ligase(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50445153(CHEMBL3103891)
Show SMILES CC(C)(C)C#Cc1nc(N)c2ncn([C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C26H36N8O8S2/c1-26(2,3)9-8-16-30-22(27)19-23(31-16)34(12-28-19)24-21(37)20(36)14(42-24)10-41-44(39,40)33-17(35)7-5-4-6-15-18-13(11-43-15)29-25(38)32-18/h12-15,18,20-21,24,36-37H,4-7,10-11H2,1-3H3,(H5,27,29,30,31,32,33,35,38)/p-1/t13-,14+,15-,18-,20+,21+,24+/m0/s1
Affinity DataKd:  11nMAssay Description:Inhibition of biotin binding to Mycobacterium tuberculosis BirA by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetBiotin--[biotin carboxyl-carrier protein] ligase(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50445154(CHEMBL3103890)
Show SMILES Nc1nc2ccccc2c2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C25H31N7O8S2/c26-23-19-20(12-5-1-2-6-13(12)28-23)32(11-27-19)24-22(35)21(34)15(40-24)9-39-42(37,38)31-17(33)8-4-3-7-16-18-14(10-41-16)29-25(36)30-18/h1-2,5-6,11,14-16,18,21-22,24,34-35H,3-4,7-10H2,(H5,26,28,29,30,31,33,36)/p-1/t14-,15+,16-,18-,21+,22+,24+/m0/s1
Affinity DataKd:  0.230nMAssay Description:Inhibition of biotin binding to Mycobacterium tuberculosis BirA by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetBiotin--[biotin carboxyl-carrier protein] ligase(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50445155(CHEMBL3103889)
Show SMILES Nc1nccc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H29N7O8S2/c22-19-16-11(5-6-23-19)28(9-24-16)20-18(31)17(30)12(36-20)7-35-38(33,34)27-14(29)4-2-1-3-13-15-10(8-37-13)25-21(32)26-15/h5-6,9-10,12-13,15,17-18,20,30-31H,1-4,7-8H2,(H5,22,23,25,26,27,29,32)/p-1/t10-,12+,13-,15-,17+,18+,20+/m0/s1
Affinity DataKd:  0.0400nMAssay Description:Inhibition of biotin binding to Mycobacterium tuberculosis BirA by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetBiotin--[biotin carboxyl-carrier protein] ligase(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50119306(CHEMBL3613836)
Show SMILES CC[NH+](CC)CC.C[C@@]1(O)[C@H](O)[C@@H](COS(=O)(=O)[N-]C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)O[C@H]1n1cnc2c(N)ncnc12
Show InChI InChI=1S/C21H30N8O8S2.C6H15N/c1-21(33)16(31)11(37-19(21)29-9-25-15-17(22)23-8-24-18(15)29)6-36-39(34,35)28-13(30)5-3-2-4-12-14-10(7-38-12)26-20(32)27-14;1-4-7(5-2)6-3/h8-12,14,16,19,31,33H,2-7H2,1H3,(H5,22,23,24,26,27,28,30,32);4-6H2,1-3H3/t10-,11+,12-,14-,16+,19+,21+;/m0./s1
Affinity DataKd:  0.769nMAssay Description:Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysisMore data for this Ligand-Target Pair