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Compile Data Set for Download or QSAR

Found 29 hits Enz. Inhib. hit(s) with Target = 'BirA Bifunctional Protein'   
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
BirA Bifunctional Protein


(Escherichia coli)
BDBM161472
PNG
(US9108978, 2.02)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/p-1/t10-,11+,12-,13-,15+,16+,19+/m0/s1
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US Patent
225 -39.5n/an/an/an/an/a8.037



Monash University; Adelaide Research & Innovation Pty Ltd

US Patent


Assay Description
Quantitation of BPL catalysed 3H-biotin incorporation into the biotin domain substrate was performed as previously described by Polyak et al, J. Biol...


US Patent US9108978 (2015)


BindingDB Entry DOI: 10.7270/Q2T43RVW
More data for this
Ligand-Target Pair
BirA Bifunctional Protein


(Escherichia coli)
BDBM161472
PNG
(US9108978, 2.02)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/p-1/t10-,11+,12-,13-,15+,16+,19+/m0/s1
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420 -37.9n/an/an/an/an/a8.037



Monash University; Adelaide Research & Innovation Pty Ltd

US Patent


Assay Description
Quantitation of BPL catalysed 3H-biotin incorporation into the biotin domain substrate was performed as previously described by Polyak et al, J. Biol...


US Patent US9108978 (2015)


BindingDB Entry DOI: 10.7270/Q2T43RVW
More data for this
Ligand-Target Pair
BirA Bifunctional Protein


(Escherichia coli)
BDBM161469
PNG
(US9108978, 6.07)
Show SMILES O=C1N[C@H]2CS[C@@H](CCCCCc3cn(CCCCOc4ccc5ccccc5c4)nn3)[C@H]2N1
Show InChI InChI=1S/C26H33N5O2S/c32-26-27-23-18-34-24(25(23)28-26)11-3-1-2-10-21-17-31(30-29-21)14-6-7-15-33-22-13-12-19-8-4-5-9-20(19)16-22/h4-5,8-9,12-13,16-17,23-25H,1-3,6-7,10-11,14-15,18H2,(H2,27,28,32)/t23-,24-,25-/m0/s1
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>3.00E+4>-26.9n/an/an/an/an/a8.037



Monash University; Adelaide Research & Innovation Pty Ltd

US Patent


Assay Description
Quantitation of BPL catalysed 3H-biotin incorporation into the biotin domain substrate was performed as previously described by Polyak et al, J. Biol...


US Patent US9108978 (2015)


BindingDB Entry DOI: 10.7270/Q2T43RVW
More data for this
Ligand-Target Pair
BirA Bifunctional Protein


(Escherichia coli)
BDBM161469
PNG
(US9108978, 6.07)
Show SMILES O=C1N[C@H]2CS[C@@H](CCCCCc3cn(CCCCOc4ccc5ccccc5c4)nn3)[C@H]2N1
Show InChI InChI=1S/C26H33N5O2S/c32-26-27-23-18-34-24(25(23)28-26)11-3-1-2-10-21-17-31(30-29-21)14-6-7-15-33-22-13-12-19-8-4-5-9-20(19)16-22/h4-5,8-9,12-13,16-17,23-25H,1-3,6-7,10-11,14-15,18H2,(H2,27,28,32)/t23-,24-,25-/m0/s1
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>3.00E+4>-26.9n/an/an/an/an/a8.037



Monash University; Adelaide Research & Innovation Pty Ltd

US Patent


Assay Description
Quantitation of BPL catalysed 3H-biotin incorporation into the biotin domain substrate was performed as previously described by Polyak et al, J. Biol...


US Patent US9108978 (2015)


BindingDB Entry DOI: 10.7270/Q2T43RVW
More data for this
Ligand-Target Pair
BirA Bifunctional Protein


(Escherichia coli)
BDBM161468
PNG
(US9108978, 6.09)
Show SMILES Cc1ccc2oc(=O)n(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)c2c1
Show InChI InChI=1S/C24H32N6O3S/c1-16-9-10-20-19(13-16)30(24(32)33-20)12-6-5-11-29-14-17(27-28-29)7-3-2-4-8-21-22-18(15-34-21)25-23(31)26-22/h9-10,13-14,18,21-22H,2-8,11-12,15H2,1H3,(H2,25,26,31)/t18-,21-,22-/m0/s1
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>3.00E+4>-26.9n/an/an/an/an/a8.037



Monash University; Adelaide Research & Innovation Pty Ltd

US Patent


Assay Description
Quantitation of BPL catalysed 3H-biotin incorporation into the biotin domain substrate was performed as previously described by Polyak et al, J. Biol...


US Patent US9108978 (2015)


BindingDB Entry DOI: 10.7270/Q2T43RVW
More data for this
Ligand-Target Pair
BirA Bifunctional Protein


(Escherichia coli)
BDBM161467
PNG
(US9108978, 3.25)
Show SMILES CC1(C)O[C@H]2[C@H](Cn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)O[C@@H]([C@H]2O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C25H34N10O4S/c1-25(2)38-19-15(37-23(20(19)39-25)35-12-29-18-21(26)27-11-28-22(18)35)9-34-8-13(32-33-34)6-4-3-5-7-16-17-14(10-40-16)30-24(36)31-17/h8,11-12,14-17,19-20,23H,3-7,9-10H2,1-2H3,(H2,26,27,28)(H2,30,31,36)/t14-,15-,16-,17-,19-,20-,23-/m0/s1
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>3.00E+4>-26.9n/an/an/an/an/a8.037



Monash University; Adelaide Research & Innovation Pty Ltd

US Patent


Assay Description
Quantitation of BPL catalysed 3H-biotin incorporation into the biotin domain substrate was performed as previously described by Polyak et al, J. Biol...


US Patent US9108978 (2015)


BindingDB Entry DOI: 10.7270/Q2T43RVW
More data for this
Ligand-Target Pair
BirA Bifunctional Protein


(Escherichia coli)
BDBM161470
PNG
(US9108978, 4.01)
Show SMILES Nc1ncnc2n(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)cnc12
Show InChI InChI=1S/C21H30N10OS/c22-19-18-20(24-12-23-19)30(13-25-18)8-4-5-9-31-10-14(28-29-31)6-2-1-3-7-16-17-15(11-33-16)26-21(32)27-17/h10,12-13,15-17H,1-9,11H2,(H2,22,23,24)(H2,26,27,32)/t15-,16-,17-/m0/s1
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>3.00E+4>-26.9n/an/an/an/an/a8.037



Monash University; Adelaide Research & Innovation Pty Ltd

US Patent


Assay Description
Quantitation of BPL catalysed 3H-biotin incorporation into the biotin domain substrate was performed as previously described by Polyak et al, J. Biol...


US Patent US9108978 (2015)


BindingDB Entry DOI: 10.7270/Q2T43RVW
More data for this
Ligand-Target Pair
BirA Bifunctional Protein


(Escherichia coli)
BDBM161470
PNG
(US9108978, 4.01)
Show SMILES Nc1ncnc2n(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)cnc12
Show InChI InChI=1S/C21H30N10OS/c22-19-18-20(24-12-23-19)30(13-25-18)8-4-5-9-31-10-14(28-29-31)6-2-1-3-7-16-17-15(11-33-16)26-21(32)27-17/h10,12-13,15-17H,1-9,11H2,(H2,22,23,24)(H2,26,27,32)/t15-,16-,17-/m0/s1
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>3.00E+4>-26.9n/an/an/an/an/a8.037



Monash University; Adelaide Research & Innovation Pty Ltd

US Patent


Assay Description
Quantitation of BPL catalysed 3H-biotin incorporation into the biotin domain substrate was performed as previously described by Polyak et al, J. Biol...


US Patent US9108978 (2015)


BindingDB Entry DOI: 10.7270/Q2T43RVW
More data for this
Ligand-Target Pair
BirA Bifunctional Protein


(Escherichia coli)
BDBM161467
PNG
(US9108978, 3.25)
Show SMILES CC1(C)O[C@H]2[C@H](Cn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)O[C@@H]([C@H]2O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C25H34N10O4S/c1-25(2)38-19-15(37-23(20(19)39-25)35-12-29-18-21(26)27-11-28-22(18)35)9-34-8-13(32-33-34)6-4-3-5-7-16-17-14(10-40-16)30-24(36)31-17/h8,11-12,14-17,19-20,23H,3-7,9-10H2,1-2H3,(H2,26,27,28)(H2,30,31,36)/t14-,15-,16-,17-,19-,20-,23-/m0/s1
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>3.00E+4>-26.9n/an/an/an/an/a8.037



Monash University; Adelaide Research & Innovation Pty Ltd

US Patent


Assay Description
Quantitation of BPL catalysed 3H-biotin incorporation into the biotin domain substrate was performed as previously described by Polyak et al, J. Biol...


US Patent US9108978 (2015)


BindingDB Entry DOI: 10.7270/Q2T43RVW
More data for this
Ligand-Target Pair
BirA Bifunctional Protein


(Escherichia coli)
BDBM161468
PNG
(US9108978, 6.09)
Show SMILES Cc1ccc2oc(=O)n(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)c2c1
Show InChI InChI=1S/C24H32N6O3S/c1-16-9-10-20-19(13-16)30(24(32)33-20)12-6-5-11-29-14-17(27-28-29)7-3-2-4-8-21-22-18(15-34-21)25-23(31)26-22/h9-10,13-14,18,21-22H,2-8,11-12,15H2,1H3,(H2,25,26,31)/t18-,21-,22-/m0/s1
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>3.00E+4>-26.9n/an/an/an/an/a8.037



Monash University; Adelaide Research & Innovation Pty Ltd

US Patent


Assay Description
Quantitation of BPL catalysed 3H-biotin incorporation into the biotin domain substrate was performed as previously described by Polyak et al, J. Biol...


US Patent US9108978 (2015)


BindingDB Entry DOI: 10.7270/Q2T43RVW
More data for this
Ligand-Target Pair
BirA Bifunctional Protein


(Escherichia coli)
BDBM50039492
PNG
(CHEMBL1231498)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1
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87n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli recombinant BPL using 3H-biotin as substrate after 10 mins by liquid scintillation counting analysis


ACS Med Chem Lett 6: 216-20 (2015)


Article DOI: 10.1021/ml500475n
BindingDB Entry DOI: 10.7270/Q2VT1TTQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
BirA bifunctional protein


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
BDBM50119454
PNG
(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
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n/an/an/a 0.865n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis


J Med Chem 58: 7349-69 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00719
BindingDB Entry DOI: 10.7270/Q21J9CMG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
BirA bifunctional protein


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
BDBM50119455
PNG
(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
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n/an/an/a 0.592n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis


J Med Chem 58: 7349-69 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00719
BindingDB Entry DOI: 10.7270/Q21J9CMG
More data for this
Ligand-Target Pair
BirA bifunctional protein


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
BDBM50119456
PNG
(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
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n/an/an/a 0.315n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis


J Med Chem 58: 7349-69 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00719
BindingDB Entry DOI: 10.7270/Q21J9CMG
More data for this
Ligand-Target Pair
BirA bifunctional protein


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
BDBM50445153
PNG
(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
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n/an/an/a 11n/an/an/an/an/a


TBA

Assay Description
Inhibition of biotin binding to Mycobacterium tuberculosis BirA by isothermal titration calorimetry


Citation and Details

Article DOI: 10.1021/ml400328a
BindingDB Entry DOI: 10.7270/Q2057HF1
More data for this
Ligand-Target Pair
BirA bifunctional protein


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
BDBM50445154
PNG
(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
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n/an/an/a 0.230n/an/an/an/an/a


TBA

Assay Description
Inhibition of biotin binding to Mycobacterium tuberculosis BirA by isothermal titration calorimetry


Citation and Details

Article DOI: 10.1021/ml400328a
BindingDB Entry DOI: 10.7270/Q2057HF1
More data for this
Ligand-Target Pair
BirA bifunctional protein


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
BDBM50445155
PNG
(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
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n/an/an/a 0.0400n/an/an/an/an/a


TBA

Assay Description
Inhibition of biotin binding to Mycobacterium tuberculosis BirA by isothermal titration calorimetry


Citation and Details

Article DOI: 10.1021/ml400328a
BindingDB Entry DOI: 10.7270/Q2057HF1
More data for this
Ligand-Target Pair
BirA bifunctional protein


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
BDBM50119453
PNG
(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
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n/an/an/a 0.753n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis


J Med Chem 58: 7349-69 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00719
BindingDB Entry DOI: 10.7270/Q21J9CMG
More data for this
Ligand-Target Pair
BirA bifunctional protein


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
BDBM50119452
PNG
(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
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n/an/an/a 2.10n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis


J Med Chem 58: 7349-69 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00719
BindingDB Entry DOI: 10.7270/Q21J9CMG
More data for this
Ligand-Target Pair
BirA bifunctional protein


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
BDBM50119447
PNG
(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
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n/an/an/a 0.540n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis


J Med Chem 58: 7349-69 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00719
BindingDB Entry DOI: 10.7270/Q21J9CMG
More data for this
Ligand-Target Pair
BirA bifunctional protein


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
BDBM50119431
PNG
(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
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n/an/an/a 0.933n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis


J Med Chem 58: 7349-69 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00719
BindingDB Entry DOI: 10.7270/Q21J9CMG
More data for this
Ligand-Target Pair
BirA bifunctional protein


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
BDBM50119427
PNG
(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
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n/an/an/a 0.627n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis


J Med Chem 58: 7349-69 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00719
BindingDB Entry DOI: 10.7270/Q21J9CMG
More data for this
Ligand-Target Pair
BirA bifunctional protein


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
BDBM50119406
PNG
(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
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n/an/an/a 0.0270n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis


J Med Chem 58: 7349-69 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00719
BindingDB Entry DOI: 10.7270/Q21J9CMG
More data for this
Ligand-Target Pair
BirA bifunctional protein


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
BDBM50119364
PNG
(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
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n/an/an/a 0.614n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis


J Med Chem 58: 7349-69 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00719
BindingDB Entry DOI: 10.7270/Q21J9CMG
More data for this
Ligand-Target Pair
BirA bifunctional protein


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
BDBM50445156
PNG
(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
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n/an/an/a 0.100n/an/an/an/an/a


TBA

Assay Description
Inhibition of biotin binding to Mycobacterium tuberculosis BirA by isothermal titration calorimetry


Citation and Details

Article DOI: 10.1021/ml400328a
BindingDB Entry DOI: 10.7270/Q2057HF1
More data for this
Ligand-Target Pair
BirA bifunctional protein


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
BDBM50119306
PNG
(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
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n/an/an/a 0.769n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis


J Med Chem 58: 7349-69 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00719
BindingDB Entry DOI: 10.7270/Q21J9CMG
More data for this
Ligand-Target Pair
BirA bifunctional protein


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
BDBM50119305
PNG
(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
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n/an/an/a 0.324n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis


J Med Chem 58: 7349-69 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00719
BindingDB Entry DOI: 10.7270/Q21J9CMG
More data for this
Ligand-Target Pair
BirA Bifunctional Protein


(Escherichia coli)
BDBM50039492
PNG
(CHEMBL1231498)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1
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n/an/an/a 1.5n/an/an/an/an/a



University of Nebraska-Lincoln

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli biotin protein ligase


Bioorg Med Chem Lett 24: 5568-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.010
BindingDB Entry DOI: 10.7270/Q2W097KM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
BirA bifunctional protein


(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
BDBM50119307
PNG
(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
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n/an/an/a 0.153n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis


J Med Chem 58: 7349-69 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00719
BindingDB Entry DOI: 10.7270/Q21J9CMG
More data for this
Ligand-Target Pair