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Compile Data Set for Download or QSAR

Found 12 hits of affinity data for UniProtKB/TrEMBL: P06709   
Target
(Institution)
LigandTarget
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)
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=1/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+/s2
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PubMed
87.0n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1/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+/s2
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US Patent
225.0n/an/an/an/an/an/an/an/a



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)

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=1/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+/s2
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US Patent
420.0n/an/an/an/an/an/an/an/a



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)

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=1/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-/s2
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US Patent
>30000.0n/an/an/an/an/an/an/an/a



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)

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=1/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-/s2
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US Patent
>30000.0n/an/an/an/an/an/an/an/a



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)

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=1/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-/s2
PDB
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US Patent
>30000.0n/an/an/an/an/an/an/an/a



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)

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=1/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-/s2
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US Patent
>30000.0n/an/an/an/an/an/an/an/a



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)

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=1/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-/s2
PDB
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US Patent
>30000.0n/an/an/an/an/an/an/an/a



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)

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=1/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-/s2
PDB
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US Patent
>30000.0n/an/an/an/an/an/an/an/a



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)

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=1/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-/s2
PDB
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US Patent
>30000.0n/an/an/an/an/an/an/an/a



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)

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=1/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-/s2
PDB
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US Patent
>30000.0n/an/an/an/an/an/an/an/a



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)

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=1/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+/s2
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PubMed
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)