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Compile Data Set for Download or QSAR

Found 1053 hits with Last Name = 'hayes' and Initial = 'a'   
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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241235
PNG
(US9409907, 77)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241226
PNG
(US9409907, 68)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)
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0.5n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241213
PNG
(US9409907, 55)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H27N7O/c1-31-15-18(14-27-31)16-8-9-20(21(12-16)32-2)29-24-26-13-17-10-11-25-23(22(17)30-24)28-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,25,28)(H,26,29,30)
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1.30n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241216
PNG
(US9409907, 58)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC3CC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-29-13-17(12-26-29)15-5-6-18(19(9-15)30-2)27-22-25-11-16-7-8-23-21(20(16)28-22)24-10-14-3-4-14/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,24)(H,25,27,28)
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2.80n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241195
PNG
(US9409907, 37)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N3CCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-28-14-17(13-25-28)15-5-6-18(19(11-15)30-2)26-22-24-12-16-7-8-23-21(20(16)27-22)29-9-3-4-10-29/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,24,26,27)
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3.30n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241223
PNG
(US9409907, 65)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H25N7O/c1-14(2)10-24-21-20-16(7-8-23-21)11-25-22(28-20)27-18-6-5-15(9-19(18)30-4)17-12-26-29(3)13-17/h5-9,11-14H,10H2,1-4H3,(H,23,24)(H,25,27,28)
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3.70n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241234
PNG
(US9409907, 76)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/m1/s1
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4.20n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234078
PNG
(CHEMBL4087666)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1
Show InChI InChI=1S/C32H32N4O5/c1-21-4-8-25(33-31(37)24-6-10-28-29(19-24)40-17-16-39-28)20-27(21)35-32(38)23-5-9-26-22(18-23)7-11-30(34-26)41-15-14-36-12-2-3-13-36/h4-11,18-20H,2-3,12-17H2,1H3,(H,33,37)(H,35,38)
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28n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of bisamide probe binding to pirin in human SKOV3 cells by SILAC-based quantitative mass spectrometry pull down assay


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241213
PNG
(US9409907, 55)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H27N7O/c1-31-15-18(14-27-31)16-8-9-20(21(12-16)32-2)29-24-26-13-17-10-11-25-23(22(17)30-24)28-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,25,28)(H,26,29,30)
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100n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234079
PNG
(CHEMBL4096048)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2NCCCc2c1
Show InChI InChI=1S/C26H25N3O4/c1-16-4-7-20(28-25(30)19-6-9-23-24(14-19)33-12-11-32-23)15-22(16)29-26(31)18-5-8-21-17(13-18)3-2-10-27-21/h4-9,13-15,27H,2-3,10-12H2,1H3,(H,28,30)(H,29,31)
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190n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of bisamide probe binding to pirin in human SKOV3 cells by SILAC-based quantitative mass spectrometry pull down assay


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241226
PNG
(US9409907, 68)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)
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230n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241234
PNG
(US9409907, 76)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/m1/s1
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240n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241235
PNG
(US9409907, 77)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/m0/s1
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280n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241223
PNG
(US9409907, 65)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H25N7O/c1-14(2)10-24-21-20-16(7-8-23-21)11-25-22(28-20)27-18-6-5-15(9-19(18)30-4)17-12-26-29(3)13-17/h5-9,11-14H,10H2,1-4H3,(H,23,24)(H,25,27,28)
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430n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241216
PNG
(US9409907, 58)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC3CC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-29-13-17(12-26-29)15-5-6-18(19(9-15)30-2)27-22-25-11-16-7-8-23-21(20(16)28-22)24-10-14-3-4-14/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,24)(H,25,27,28)
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540n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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580 -35.6n/an/an/an/an/a7.525



Piramed Pharma



Assay Description
Mammalian target of rapamycin (mTOR) was assayed by monitoring phosphorylation of GFP-4EBP using a homogeneous time-resolved fluorescence resonance e...


J Med Chem 51: 5522-32 (2008)


Article DOI: 10.1021/jm800295d
BindingDB Entry DOI: 10.7270/Q2222S23
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241195
PNG
(US9409907, 37)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N3CCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-28-14-17(13-25-28)15-5-6-18(19(11-15)30-2)26-22-24-12-16-7-8-23-21(20(16)27-22)29-9-3-4-10-29/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,24,26,27)
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1.42E+3n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Biotin--protein ligase


(Homo sapiens (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50027433
PNG
(CHEMBL603370 | GR-89696)
Show SMILES COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
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n/an/a 0.0180n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


Article DOI: 10.1021/jm00067a004
BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045179
PNG
((R)-4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidi...)
Show SMILES COC(=O)N1CCN([C@@H](CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045192
PNG
(4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-(3,6-dihydro-...)
Show SMILES COC(=O)N1CCN(C(CN2CCC=CC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H25Cl2N3O3/c1-28-20(27)24-9-10-25(16(14-24)13-23-7-3-2-4-8-23)19(26)12-15-5-6-17(21)18(22)11-15/h2-3,5-6,11,16H,4,7-10,12-14H2,1H3
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n/an/a 0.0400n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


Article DOI: 10.1021/jm00067a004
BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50027433
PNG
(CHEMBL603370 | GR-89696)
Show SMILES COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
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n/an/a 0.0410n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


Article DOI: 10.1021/jm00067a004
BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000293
PNG
(2-(3,4-Dichloro-phenyl)-1-(7-pyrrolidin-1-ylmethyl...)
Show SMILES Clc1ccc(CC(=O)N2CCC3(CC2CN2CCCC2)OCCO3)cc1Cl
Show InChI InChI=1S/C20H26Cl2N2O3/c21-17-4-3-15(11-18(17)22)12-19(25)24-8-5-20(26-9-10-27-20)13-16(24)14-23-6-1-2-7-23/h3-4,11,16H,1-2,5-10,12-14H2
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n/an/a 0.100n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay


J Med Chem 37: 2138-44 (1994)


Article DOI: 10.1021/jm00040a004
BindingDB Entry DOI: 10.7270/Q2668C78
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000293
PNG
(2-(3,4-Dichloro-phenyl)-1-(7-pyrrolidin-1-ylmethyl...)
Show SMILES Clc1ccc(CC(=O)N2CCC3(CC2CN2CCCC2)OCCO3)cc1Cl
Show InChI InChI=1S/C20H26Cl2N2O3/c21-17-4-3-15(11-18(17)22)12-19(25)24-8-5-20(26-9-10-27-20)13-16(24)14-23-6-1-2-7-23/h3-4,11,16H,1-2,5-10,12-14H2
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n/an/a 0.100n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


Article DOI: 10.1021/jm00067a004
BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50001107
PNG
(2-(3,4-Dichloro-phenyl)-1-(5-hydroxy-1-pyrrolidin-...)
Show SMILES Oc1cccc2C(CN3CCCC3)N(CCc12)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H24Cl2N2O2/c23-18-7-6-15(12-19(18)24)13-22(28)26-11-8-17-16(4-3-5-21(17)27)20(26)14-25-9-1-2-10-25/h3-7,12,20,27H,1-2,8-11,13-14H2
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n/an/a 0.110n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay


J Med Chem 37: 2138-44 (1994)


Article DOI: 10.1021/jm00040a004
BindingDB Entry DOI: 10.7270/Q2668C78
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280147
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H25Cl2N3O3/c1-13(25)23-6-7-24(15(11-23)10-22-5-4-16(26)12-22)19(27)9-14-2-3-17(20)18(21)8-14/h2-3,8,15-16,26H,4-7,9-12H2,1H3/t15?,16-/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
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