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Compile Data Set for Download or QSAR

Found 41 hits Enz. Inhib. hit(s) with Target = 'Biotin--protein ligase' AND taxid = 9606   
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
Biotin--protein ligase


(Homo sapiens)
BDBM50388931
PNG
(CHEMBL2063402)
Show SMILES CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Show InChI InChI=1S/C10H18N2OS/c1-2-3-4-5-8-9-7(6-14-8)11-10(13)12-9/h7-9H,2-6H2,1H3,(H2,11,12,13)/t7-,8-,9-/m0/s1
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140n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting


ACS Med Chem Lett 3: 509-514 (2012)


Article DOI: 10.1021/ml300106p
BindingDB Entry DOI: 10.7270/Q2DZ09CN
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
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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182n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human 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
Biotin--protein ligase


(Homo sapiens)
BDBM50388933
PNG
(CHEMBL2063403)
Show SMILES O=C1N[C@H]2CS[C@@H](CCCCC#C)[C@H]2N1
Show InChI InChI=1S/C11H16N2OS/c1-2-3-4-5-6-9-10-8(7-15-9)12-11(14)13-10/h1,8-10H,3-7H2,(H2,12,13,14)/t8-,9-,10-/m0/s1
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200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting


ACS Med Chem Lett 3: 509-514 (2012)


Article DOI: 10.1021/ml300106p
BindingDB Entry DOI: 10.7270/Q2DZ09CN
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50039493
PNG
(CHEMBL3357333)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)CC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H30N7O8PS.H3N/c22-18-15-19(24-8-23-18)28(9-25-15)20-17(31)16(30)12(36-20)5-35-37(33,34)6-10(29)3-1-2-4-13-14-11(7-38-13)26-21(32)27-14;/h8-9,11-14,16-17,20,30-31H,1-7H2,(H,33,34)(H2,22,23,24)(H2,26,27,32);1H3/t11-,12+,13-,14-,16+,17+,20+;/m0./s1
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2.00E+3n/an/an/an/an/an/an/an/a



University of Nebraska-Lincoln

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HLCS using P67 as substrate after 2 hrs relative to vehicle-treated control


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
Biotin--protein ligase


(Homo sapiens)
BDBM50388934
PNG
(CHEMBL2063404)
Show SMILES O=C1N[C@H]2CS[C@@H](CCCCCC#C)[C@H]2N1
Show InChI InChI=1S/C12H18N2OS/c1-2-3-4-5-6-7-10-11-9(8-16-10)13-12(15)14-11/h1,9-11H,3-8H2,(H2,13,14,15)/t9-,10-,11-/m0/s1
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3.50E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting


ACS Med Chem Lett 3: 509-514 (2012)


Article DOI: 10.1021/ml300106p
BindingDB Entry DOI: 10.7270/Q2DZ09CN
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50388927
PNG
(CHEMBL2063398)
Show SMILES OCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Show InChI InChI=1S/C10H18N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h7-9,13H,1-6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1
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3.85E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting


ACS Med Chem Lett 3: 509-514 (2012)


Article DOI: 10.1021/ml300106p
BindingDB Entry DOI: 10.7270/Q2DZ09CN
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50388932
PNG
(CHEMBL2062535)
Show SMILES CCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Show InChI InChI=1S/C11H20N2OS/c1-2-3-4-5-6-9-10-8(7-15-9)12-11(14)13-10/h8-10H,2-7H2,1H3,(H2,12,13,14)/t8-,9-,10-/m0/s1
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6.43E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting


ACS Med Chem Lett 3: 509-514 (2012)


Article DOI: 10.1021/ml300106p
BindingDB Entry DOI: 10.7270/Q2DZ09CN
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50039494
PNG
(CHEMBL3357334)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)CC(O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H32N7O8PS.H3N/c22-18-15-19(24-8-23-18)28(9-25-15)20-17(31)16(30)12(36-20)5-35-37(33,34)6-10(29)3-1-2-4-13-14-11(7-38-13)26-21(32)27-14;/h8-14,16-17,20,29-31H,1-7H2,(H,33,34)(H2,22,23,24)(H2,26,27,32);1H3/t10?,11-,12+,13-,14-,16+,17+,20+;/m0./s1
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1.04E+4n/an/an/an/an/an/an/an/a



University of Nebraska-Lincoln

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HLCS using P67 as substrate after 2 hrs relative to vehicle-treated control


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
Biotin--protein ligase


(Homo sapiens)
BDBM50388935
PNG
(CHEMBL2063405)
Show SMILES O=C1N[C@H]2CS[C@@H](CCCCCCC#C)[C@H]2N1
Show InChI InChI=1S/C13H20N2OS/c1-2-3-4-5-6-7-8-11-12-10(9-17-11)14-13(16)15-12/h1,10-12H,3-9H2,(H2,14,15,16)/t10-,11-,12-/m0/s1
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1.20E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting


ACS Med Chem Lett 3: 509-514 (2012)


Article DOI: 10.1021/ml300106p
BindingDB Entry DOI: 10.7270/Q2DZ09CN
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201190
PNG
(CHEMBL3942705)
Show SMILES Nc1ccccc1Cn1cc(CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)nn1
Show InChI InChI=1S/C19H26N6OS/c20-15-8-5-4-6-13(15)10-25-11-14(23-24-25)7-2-1-3-9-17-18-16(12-27-17)21-19(26)22-18/h4-6,8,11,16-18H,1-3,7,9-10,12,20H2,(H2,21,22,26)/t16-,17-,18-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201209
PNG
(CHEMBL3914868)
Show SMILES Fc1ccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)cc1F
Show InChI InChI=1S/C19H23F2N5OS/c20-14-7-6-12(8-15(14)21)9-26-10-13(24-25-26)4-2-1-3-5-17-18-16(11-28-17)22-19(27)23-18/h6-8,10,16-18H,1-5,9,11H2,(H2,22,23,27)/t16-,17-,18-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201208
PNG
(CHEMBL3892750)
Show SMILES Brc1ccccc1Cn1cc(CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)nn1
Show InChI InChI=1S/C19H24BrN5OS/c20-15-8-5-4-6-13(15)10-25-11-14(23-24-25)7-2-1-3-9-17-18-16(12-27-17)21-19(26)22-18/h4-6,8,11,16-18H,1-3,7,9-10,12H2,(H2,21,22,26)/t16-,17-,18-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201207
PNG
(CHEMBL3910734)
Show SMILES FC(F)(F)c1cccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)c1
Show InChI InChI=1S/C20H24F3N5OS/c21-20(22,23)14-6-4-5-13(9-14)10-28-11-15(26-27-28)7-2-1-3-8-17-18-16(12-30-17)24-19(29)25-18/h4-6,9,11,16-18H,1-3,7-8,10,12H2,(H2,24,25,29)/t16-,17-,18-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201206
PNG
(CHEMBL3960176)
Show SMILES Oc1ccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)cc1
Show InChI InChI=1S/C19H25N5O2S/c25-15-8-6-13(7-9-15)10-24-11-14(22-23-24)4-2-1-3-5-17-18-16(12-27-17)20-19(26)21-18/h6-9,11,16-18,25H,1-5,10,12H2,(H2,20,21,26)/t16-,17-,18-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201205
PNG
(CHEMBL3914706)
Show SMILES COc1ccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)cc1
Show InChI InChI=1S/C20H27N5O2S/c1-27-16-9-7-14(8-10-16)11-25-12-15(23-24-25)5-3-2-4-6-18-19-17(13-28-18)21-20(26)22-19/h7-10,12,17-19H,2-6,11,13H2,1H3,(H2,21,22,26)/t17-,18-,19-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201204
PNG
(CHEMBL3927537)
Show SMILES Fc1ccccc1Cn1cc(CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)nn1
Show InChI InChI=1S/C19H24FN5OS/c20-15-8-5-4-6-13(15)10-25-11-14(23-24-25)7-2-1-3-9-17-18-16(12-27-17)21-19(26)22-18/h4-6,8,11,16-18H,1-3,7,9-10,12H2,(H2,21,22,26)/t16-,17-,18-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201186
PNG
(CHEMBL3923732)
Show SMILES COc1ccccc1Cn1cc(CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)nn1
Show InChI InChI=1S/C20H27N5O2S/c1-27-17-9-6-5-7-14(17)11-25-12-15(23-24-25)8-3-2-4-10-18-19-16(13-28-18)21-20(26)22-19/h5-7,9,12,16,18-19H,2-4,8,10-11,13H2,1H3,(H2,21,22,26)/t16-,18-,19-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201187
PNG
(CHEMBL3976601)
Show SMILES Clc1ccccc1Cn1cc(CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)nn1
Show InChI InChI=1S/C19H24ClN5OS/c20-15-8-5-4-6-13(15)10-25-11-14(23-24-25)7-2-1-3-9-17-18-16(12-27-17)21-19(26)22-18/h4-6,8,11,16-18H,1-3,7,9-10,12H2,(H2,21,22,26)/t16-,17-,18-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201188
PNG
(CHEMBL3891635)
Show SMILES Cc1ccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)cc1
Show InChI InChI=1S/C20H27N5OS/c1-14-7-9-15(10-8-14)11-25-12-16(23-24-25)5-3-2-4-6-18-19-17(13-27-18)21-20(26)22-19/h7-10,12,17-19H,2-6,11,13H2,1H3,(H2,21,22,26)/t17-,18-,19-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201189
PNG
(CHEMBL3984675)
Show SMILES Clc1ccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)cc1
Show InChI InChI=1S/C19H24ClN5OS/c20-14-8-6-13(7-9-14)10-25-11-15(23-24-25)4-2-1-3-5-17-18-16(12-27-17)21-19(26)22-18/h6-9,11,16-18H,1-5,10,12H2,(H2,21,22,26)/t16-,17-,18-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201210
PNG
(CHEMBL3933745)
Show SMILES Nc1ccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)cc1
Show InChI InChI=1S/C19H26N6OS/c20-14-8-6-13(7-9-14)10-25-11-15(23-24-25)4-2-1-3-5-17-18-16(12-27-17)21-19(26)22-18/h6-9,11,16-18H,1-5,10,12,20H2,(H2,21,22,26)/t16-,17-,18-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201191
PNG
(CHEMBL3951442)
Show SMILES COc1cccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)c1
Show InChI InChI=1S/C20H27N5O2S/c1-27-16-8-5-6-14(10-16)11-25-12-15(23-24-25)7-3-2-4-9-18-19-17(13-28-18)21-20(26)22-19/h5-6,8,10,12,17-19H,2-4,7,9,11,13H2,1H3,(H2,21,22,26)/t17-,18-,19-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201192
PNG
(CHEMBL3932681)
Show SMILES Oc1cccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)c1
Show InChI InChI=1S/C19H25N5O2S/c25-15-7-4-5-13(9-15)10-24-11-14(22-23-24)6-2-1-3-8-17-18-16(12-27-17)20-19(26)21-18/h4-5,7,9,11,16-18,25H,1-3,6,8,10,12H2,(H2,20,21,26)/t16-,17-,18-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201193
PNG
(CHEMBL3974372)
Show SMILES Cc1cccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)c1
Show InChI InChI=1S/C20H27N5OS/c1-14-6-5-7-15(10-14)11-25-12-16(23-24-25)8-3-2-4-9-18-19-17(13-27-18)21-20(26)22-19/h5-7,10,12,17-19H,2-4,8-9,11,13H2,1H3,(H2,21,22,26)/t17-,18-,19-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201194
PNG
(CHEMBL3932600)
Show SMILES FC(F)(F)c1ccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)cc1
Show InChI InChI=1S/C20H24F3N5OS/c21-20(22,23)14-8-6-13(7-9-14)10-28-11-15(26-27-28)4-2-1-3-5-17-18-16(12-30-17)24-19(29)25-18/h6-9,11,16-18H,1-5,10,12H2,(H2,24,25,29)/t16-,17-,18-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201195
PNG
(CHEMBL3972792)
Show SMILES OC(=O)c1ccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)cc1
Show InChI InChI=1S/C20H25N5O3S/c26-19(27)14-8-6-13(7-9-14)10-25-11-15(23-24-25)4-2-1-3-5-17-18-16(12-29-17)21-20(28)22-18/h6-9,11,16-18H,1-5,10,12H2,(H,26,27)(H2,21,22,28)/t16-,17-,18-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201196
PNG
(CHEMBL3961751)
Show SMILES Ic1cccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)c1
Show InChI InChI=1S/C19H24IN5OS/c20-14-6-4-5-13(9-14)10-25-11-15(23-24-25)7-2-1-3-8-17-18-16(12-27-17)21-19(26)22-18/h4-6,9,11,16-18H,1-3,7-8,10,12H2,(H2,21,22,26)/t16-,17-,18-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201197
PNG
(CHEMBL3895686)
Show SMILES Ic1ccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)cc1
Show InChI InChI=1S/C19H24IN5OS/c20-14-8-6-13(7-9-14)10-25-11-15(23-24-25)4-2-1-3-5-17-18-16(12-27-17)21-19(26)22-18/h6-9,11,16-18H,1-5,10,12H2,(H2,21,22,26)/t16-,17-,18-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201198
PNG
(CHEMBL3968104)
Show SMILES Fc1cccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)c1
Show InChI InChI=1S/C19H24FN5OS/c20-14-6-4-5-13(9-14)10-25-11-15(23-24-25)7-2-1-3-8-17-18-16(12-27-17)21-19(26)22-18/h4-6,9,11,16-18H,1-3,7-8,10,12H2,(H2,21,22,26)/t16-,17-,18-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201199
PNG
(CHEMBL3934430)
Show SMILES Fc1ccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)cc1
Show InChI InChI=1S/C19H24FN5OS/c20-14-8-6-13(7-9-14)10-25-11-15(23-24-25)4-2-1-3-5-17-18-16(12-27-17)21-19(26)22-18/h6-9,11,16-18H,1-5,10,12H2,(H2,21,22,26)/t16-,17-,18-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201200
PNG
(CHEMBL3905875)
Show SMILES Clc1cccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)c1
Show InChI InChI=1S/C19H24ClN5OS/c20-14-6-4-5-13(9-14)10-25-11-15(23-24-25)7-2-1-3-8-17-18-16(12-27-17)21-19(26)22-18/h4-6,9,11,16-18H,1-3,7-8,10,12H2,(H2,21,22,26)/t16-,17-,18-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201201
PNG
(CHEMBL3901708)
Show SMILES CC(C)(C)c1ccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)cc1
Show InChI InChI=1S/C23H33N5OS/c1-23(2,3)17-11-9-16(10-12-17)13-28-14-18(26-27-28)7-5-4-6-8-20-21-19(15-30-20)24-22(29)25-21/h9-12,14,19-21H,4-8,13,15H2,1-3H3,(H2,24,25,29)/t19-,20-,21-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201202
PNG
(CHEMBL3971239)
Show SMILES Oc1ccccc1Cn1cc(CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)nn1
Show InChI InChI=1S/C19H25N5O2S/c25-16-8-5-4-6-13(16)10-24-11-14(22-23-24)7-2-1-3-9-17-18-15(12-27-17)20-19(26)21-18/h4-6,8,11,15,17-18,25H,1-3,7,9-10,12H2,(H2,20,21,26)/t15-,17-,18-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50201203
PNG
(CHEMBL3905724)
Show SMILES Nc1cccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)c1
Show InChI InChI=1S/C19H26N6OS/c20-14-6-4-5-13(9-14)10-25-11-15(23-24-25)7-2-1-3-8-17-18-16(12-27-17)21-19(26)22-18/h4-6,9,11,16-18H,1-3,7-8,10,12,20H2,(H2,21,22,26)/t16-,17-,18-/m0/s1
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>1.60E+4n/an/an/an/an/an/an/an/a



University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of human biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...


ACS Med Chem Lett 7: 1068-1072 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00248
BindingDB Entry DOI: 10.7270/Q2QV3PGF
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50388928
PNG
(CHEMBL2063399)
Show SMILES OCCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Show InChI InChI=1S/C11H20N2O2S/c14-6-4-2-1-3-5-9-10-8(7-16-9)12-11(15)13-10/h8-10,14H,1-7H2,(H2,12,13,15)/t8-,9-,10-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting


ACS Med Chem Lett 3: 509-514 (2012)


Article DOI: 10.1021/ml300106p
BindingDB Entry DOI: 10.7270/Q2DZ09CN
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50388930
PNG
(CHEMBL2063401)
Show SMILES NCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Show InChI InChI=1S/C10H19N3OS/c11-5-3-1-2-4-8-9-7(6-15-8)12-10(14)13-9/h7-9H,1-6,11H2,(H2,12,13,14)/t7-,8-,9-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting


ACS Med Chem Lett 3: 509-514 (2012)


Article DOI: 10.1021/ml300106p
BindingDB Entry DOI: 10.7270/Q2DZ09CN
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
BDBM50388929
PNG
(CHEMBL2063400)
Show SMILES NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Show InChI InChI=1S/C9H17N3OS/c10-4-2-1-3-7-8-6(5-14-7)11-9(13)12-8/h6-8H,1-5,10H2,(H2,11,12,13)/t6-,7-,8-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting


ACS Med Chem Lett 3: 509-514 (2012)


Article DOI: 10.1021/ml300106p
BindingDB Entry DOI: 10.7270/Q2DZ09CN
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens)
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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7.54E+5n/an/an/an/an/an/an/an/a



University of Nebraska-Lincoln

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HLCS using P67 as substrate after 2 hrs relative to vehicle-treated control


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
Biotin--protein ligase


(Homo sapiens)
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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PubMed
n/an/a 8.80E+3n/an/an/an/an/an/a



University of Nebraska-Lincoln

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HLCS using P67 as substrate after 2 hrs relative to vehicle-treated control


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
Biotin--protein ligase


(Homo sapiens)
BDBM50039493
PNG
(CHEMBL3357333)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)CC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H30N7O8PS.H3N/c22-18-15-19(24-8-23-18)28(9-25-15)20-17(31)16(30)12(36-20)5-35-37(33,34)6-10(29)3-1-2-4-13-14-11(7-38-13)26-21(32)27-14;/h8-9,11-14,16-17,20,30-31H,1-7H2,(H,33,34)(H2,22,23,24)(H2,26,27,32);1H3/t11-,12+,13-,14-,16+,17+,20+;/m0./s1
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n/an/a 3.97E+4n/an/an/an/an/an/a



University of Nebraska-Lincoln

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HLCS using P67 as substrate after 2 hrs relative to vehicle-treated control


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
Biotin--protein ligase


(Homo sapiens)
BDBM50039494
PNG
(CHEMBL3357334)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)CC(O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H32N7O8PS.H3N/c22-18-15-19(24-8-23-18)28(9-25-15)20-17(31)16(30)12(36-20)5-35-37(33,34)6-10(29)3-1-2-4-13-14-11(7-38-13)26-21(32)27-14;/h8-14,16-17,20,29-31H,1-7H2,(H,33,34)(H2,22,23,24)(H2,26,27,32);1H3/t10?,11-,12+,13-,14-,16+,17+,20+;/m0./s1
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Article
PubMed
n/an/a 2.04E+5n/an/an/an/an/an/a



University of Nebraska-Lincoln

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HLCS using P67 as substrate after 2 hrs relative to vehicle-treated control


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