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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with Target = 'Biotin ligase'   
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
Biotin ligase


(Staphylococcus aureus)
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
PDB

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US Patent
30n/a 203n/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
Biotin ligase


(Staphylococcus aureus)
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
90n/a 530n/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
3D
3D Structure (crystal)
Biotin ligase


(Staphylococcus aureus)
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
PDB

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US Patent
660n/a 4.00E+3n/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
3D
3D Structure (crystal)
Biotin ligase


(Staphylococcus aureus)
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
1.17E+3n/a 7.00E+3n/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
Biotin ligase


(Staphylococcus aureus)
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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1.83E+3n/a 1.16E+4n/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
Biotin ligase


(Staphylococcus aureus)
BDBM161471
PNG
(US9108978, 6.34)
Show SMILES Cc1ccc2oc(=O)n(CCCCOP([O-])(=O)OCCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)c2c1
Show InChI InChI=1/C22H32N3O7PS/c1-15-8-9-18-17(13-15)25(22(27)32-18)10-4-6-12-31-33(28,29)30-11-5-2-3-7-19-20-16(14-34-19)23-21(26)24-20/h8-9,13,16,19-20H,2-7,10-12,14H2,1H3,(H,28,29)(H2,23,24,26)/p-1/t16-,19-,20-/s2
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>1.00E+4n/a>5.00E+4n/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
Biotin ligase


(Staphylococcus aureus)
BDBM92383
PNG
(Biotin triazole, 14)
Show SMILES Cc1ccc2oc(=O)n(CCCCn3cc(CCCCC[C@@H]4SCC5NC(=O)NC45)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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PubMed
90n/an/an/an/an/an/an/an/a



University of Adelaide



Assay Description
In vitro enzyme inhibition using biotin protein ligase.


Citation and Details
More data for this
Ligand-Target Pair
Biotin ligase


(Staphylococcus aureus)
BDBM92378
PNG
(Biotin triazole, 5)
Show SMILES Nc1ncnc2N(CNc12)[C@@H]1O[C@H](Cn2cc(CCCCC[C@@H]3SCC4NC(=O)NC34)nn2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C22H32N10O4S/c23-19-16-20(25-9-24-19)32(10-26-16)21-18(34)17(33)13(36-21)7-31-6-11(29-30-31)4-2-1-3-5-14-15-12(8-37-14)27-22(35)28-15/h6,9,12-15,17-18,21,26,33-34H,1-5,7-8,10H2,(H2,23,24,25)(H2,27,28,35)/t12?,13-,14+,15?,17-,18-,21-/m1/s1
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1.17E+3n/an/an/an/an/an/an/an/a



University of Adelaide



Assay Description
In vitro enzyme inhibition using biotin protein ligase.


Citation and Details
More data for this
Ligand-Target Pair
Biotin ligase


(Staphylococcus aureus)
BDBM92382
PNG
(Biotin triazole, 13)
Show SMILES O=C1NC2CS[C@@H](CCCCCc3cn(CCCCOc4ccc5ccccc5c4)nn3)C2N1
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
PDB

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1.17E+3n/an/an/an/an/an/an/an/a



University of Adelaide



Assay Description
In vitro enzyme inhibition using biotin protein ligase.


Citation and Details
More data for this
Ligand-Target Pair
Biotin ligase


(Staphylococcus aureus)
BDBM92381
PNG
(Biotin triazole, 12)
Show SMILES O=C1NC2CS[C@@H](CCCCCc3cn(CCCCOc4cccc5ccccc45)nn3)C2N1
Show InChI InChI=1S/C26H33N5O2S/c32-26-27-22-18-34-24(25(22)28-26)14-3-1-2-11-20-17-31(30-29-20)15-6-7-16-33-23-13-8-10-19-9-4-5-12-21(19)23/h4-5,8-10,12-13,17,22,24-25H,1-3,6-7,11,14-16,18H2,(H2,27,28,32)/t22?,24-,25?/m0/s1
PDB

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>1.00E+4n/an/an/an/an/an/an/an/a



University of Adelaide



Assay Description
In vitro enzyme inhibition using biotin protein ligase.


Citation and Details
More data for this
Ligand-Target Pair
Biotin ligase


(Staphylococcus aureus)
BDBM92384
PNG
(Biotin triazole, 15)
Show SMILES O=C1NC2CS[C@@H](CCCCCc3cn(CCCOc4ccc5ccccc5c4)nn3)C2N1
Show InChI InChI=1S/C25H31N5O2S/c31-25-26-22-17-33-23(24(22)27-25)10-3-1-2-9-20-16-30(29-28-20)13-6-14-32-21-12-11-18-7-4-5-8-19(18)15-21/h4-5,7-8,11-12,15-16,22-24H,1-3,6,9-10,13-14,17H2,(H2,26,27,31)/t22?,23-,24?/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Adelaide



Assay Description
In vitro enzyme inhibition using biotin protein ligase.


Citation and Details
More data for this
Ligand-Target Pair
Biotin ligase


(Staphylococcus aureus)
BDBM92385
PNG
(Biotin triazole, 16)
Show SMILES Cc1ccc2oc(=O)n(CCCn3cc(COCCC[C@@H]4SCC5NC(=O)NC45)nn3)c2c1
Show InChI InChI=1S/C22H28N6O4S/c1-14-5-6-18-17(10-14)28(22(30)32-18)8-3-7-27-11-15(25-26-27)12-31-9-2-4-19-20-16(13-33-19)23-21(29)24-20/h5-6,10-11,16,19-20H,2-4,7-9,12-13H2,1H3,(H2,23,24,29)/t16?,19-,20?/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Adelaide



Assay Description
In vitro enzyme inhibition using biotin protein ligase.


Citation and Details
More data for this
Ligand-Target Pair
Biotin ligase


(Staphylococcus aureus)
BDBM92380
PNG
(Biotin triazole, 11)
Show SMILES O=C1NC2CS[C@@H](CCCCCc3cn(CCCCOc4ccccc4)nn3)C2N1
Show InChI InChI=1S/C22H31N5O2S/c28-22-23-19-16-30-20(21(19)24-22)12-6-1-3-9-17-15-27(26-25-17)13-7-8-14-29-18-10-4-2-5-11-18/h2,4-5,10-11,15,19-21H,1,3,6-9,12-14,16H2,(H2,23,24,28)/t19?,20-,21?/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Adelaide



Assay Description
In vitro enzyme inhibition using biotin protein ligase.


Citation and Details
More data for this
Ligand-Target Pair
Biotin ligase


(Staphylococcus aureus)
BDBM92379
PNG
(Biotin triazole, 10)
Show SMILES CC(C)(C)C(=O)OCCn1cc(CCCCC[C@@H]2SCC3NC(=O)NC23)nn1
Show InChI InChI=1S/C19H31N5O3S/c1-19(2,3)17(25)27-10-9-24-11-13(22-23-24)7-5-4-6-8-15-16-14(12-28-15)20-18(26)21-16/h11,14-16H,4-10,12H2,1-3H3,(H2,20,21,26)/t14?,15-,16?/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Adelaide



Assay Description
In vitro enzyme inhibition using biotin protein ligase.


Citation and Details
More data for this
Ligand-Target Pair