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Compile Data Set for Download or QSAR

Found 281 hits with Last Name = 'buchstaller' and Initial = 'hp'   
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
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313446
PNG
(CHEMBL1096003 | N-(((2R,4aS,5R,10bS)-9-chloro-7-fl...)
Show SMILES CN(C)CCS(=O)(=O)NC[C@H]1CC[C@H]2[C@@H](Nc3c(F)cc(Cl)cc3[C@H]2O1)c1ccccc1 |r|
Show InChI InChI=1S/C23H29ClFN3O3S/c1-28(2)10-11-32(29,30)26-14-17-8-9-18-21(15-6-4-3-5-7-15)27-22-19(23(18)31-17)12-16(24)13-20(22)25/h3-7,12-13,17-18,21,23,26-27H,8-11,14H2,1-2H3/t17-,18+,21+,23+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313441
PNG
(3-(dimethylamino)-N-(((2R,4aS,5R,10bS)-9-isopropyl...)
Show SMILES CC(C)c1ccc2N[C@H]([C@@H]3CC[C@H](CNS(=O)(=O)CCCN(C)C)O[C@@H]3c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C27H39N3O3S/c1-19(2)21-11-14-25-24(17-21)27-23(26(29-25)20-9-6-5-7-10-20)13-12-22(33-27)18-28-34(31,32)16-8-15-30(3)4/h5-7,9-11,14,17,19,22-23,26-29H,8,12-13,15-16,18H2,1-4H3/t22-,23+,26+,27+/m1/s1
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Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313442
PNG
(1-((2R,4aS,5R,10bS)-9-bromo-7-fluoro-5-phenyl-3,4,...)
Show SMILES CNC[C@H]1CC[C@H]2[C@@H](Nc3c(F)cc(Br)cc3[C@H]2O1)c1ccccc1 |r|
Show InChI InChI=1S/C20H22BrFN2O/c1-23-11-14-7-8-15-18(12-5-3-2-4-6-12)24-19-16(20(15)25-14)9-13(21)10-17(19)22/h2-6,9-10,14-15,18,20,23-24H,7-8,11H2,1H3/t14-,15+,18+,20+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313437
PNG
(1-((2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5...)
Show SMILES CNC[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C24H32N2O/c1-24(2,3)17-10-13-21-20(14-17)23-19(12-11-18(27-23)15-25-4)22(26-21)16-8-6-5-7-9-16/h5-10,13-14,18-19,22-23,25-26H,11-12,15H2,1-4H3/t18-,19+,22+,23+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313430
PNG
(2-(methylamino)-N-(((2R,4aS,5R,10bS)-5-phenyl-9-(t...)
Show SMILES CNCCS(=O)(=O)NC[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(F)(F)F)c1ccccc1 |r|
Show InChI InChI=1S/C23H28F3N3O3S/c1-27-11-12-33(30,31)28-14-17-8-9-18-21(15-5-3-2-4-6-15)29-20-10-7-16(23(24,25)26)13-19(20)22(18)32-17/h2-7,10,13,17-18,21-22,27-29H,8-9,11-12,14H2,1H3/t17-,18+,21+,22+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313435
PNG
(4-((2R,4aS,5R,10bS)-2-((methylamino)methyl)-9-(tri...)
Show SMILES CNC[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(F)(F)F)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C21H23F3N2O2/c1-25-11-15-7-8-16-19(12-2-5-14(27)6-3-12)26-18-9-4-13(21(22,23)24)10-17(18)20(16)28-15/h2-6,9-10,15-16,19-20,25-27H,7-8,11H2,1H3/t15-,16+,19+,20+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313439
PNG
(1-((2R,4aS,5R,10bS)-9-tert-butyl-5-(thiophen-2-yl)...)
Show SMILES CNC[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(C)(C)C)c1cccs1 |r|
Show InChI InChI=1S/C22H30N2OS/c1-22(2,3)14-7-10-18-17(12-14)21-16(9-8-15(25-21)13-23-4)20(24-18)19-6-5-11-26-19/h5-7,10-12,15-16,20-21,23-24H,8-9,13H2,1-4H3/t15-,16+,20-,21+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313444
PNG
(CHEMBL1085692 | N-(((2R,4aS,5R,10bS)-9-bromo-7-flu...)
Show SMILES CN(C)CCCC(=O)NC[C@H]1CC[C@H]2[C@@H](Nc3c(F)cc(Br)cc3[C@H]2O1)c1ccccc1 |r|
Show InChI InChI=1S/C25H31BrFN3O2/c1-30(2)12-6-9-22(31)28-15-18-10-11-19-23(16-7-4-3-5-8-16)29-24-20(25(19)32-18)13-17(26)14-21(24)27/h3-5,7-8,13-14,18-19,23,25,29H,6,9-12,15H2,1-2H3,(H,28,31)/t18-,19+,23+,25+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313443
PNG
(CHEMBL1082249 | N-(2-(((2R,4aS,5R,10bS)-9-bromo-7-...)
Show SMILES CC(=O)NCCNC[C@H]1CC[C@H]2[C@@H](Nc3c(F)cc(Br)cc3[C@H]2O1)c1ccccc1 |r|
Show InChI InChI=1S/C23H27BrFN3O2/c1-14(29)27-10-9-26-13-17-7-8-18-21(15-5-3-2-4-6-15)28-22-19(23(18)30-17)11-16(24)12-20(22)25/h2-6,11-12,17-18,21,23,26,28H,7-10,13H2,1H3,(H,27,29)/t17-,18+,21+,23+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313434
PNG
((2R,4aS,5R,10bS)-2-((1H-1,2,4-triazol-1-yl)methyl)...)
Show SMILES FC(F)(F)c1ccc2N[C@H]([C@@H]3CC[C@H](Cn4cncn4)O[C@@H]3c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C22H21F3N4O/c23-22(24,25)15-6-9-19-18(10-15)21-17(20(28-19)14-4-2-1-3-5-14)8-7-16(30-21)11-29-13-26-12-27-29/h1-6,9-10,12-13,16-17,20-21,28H,7-8,11H2/t16-,17+,20+,21+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313431
PNG
(3-amino-N-methyl-N-(((2R,4aS,5R,10bS)-5-phenyl-9-(...)
Show SMILES CN(C[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(F)(F)F)c1ccccc1)S(=O)(=O)CCCN |r|
Show InChI InChI=1S/C24H30F3N3O3S/c1-30(34(31,32)13-5-12-28)15-18-9-10-19-22(16-6-3-2-4-7-16)29-21-11-8-17(24(25,26)27)14-20(21)23(19)33-18/h2-4,6-8,11,14,18-19,22-23,29H,5,9-10,12-13,15,28H2,1H3/t18-,19+,22+,23+/m1/s1
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Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313445
PNG
(2-(((2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,...)
Show SMILES OCCNC[C@H]1CC[C@H]2[C@@H](Nc3c(F)cc(Cl)cc3[C@H]2O1)c1ccccc1 |r|
Show InChI InChI=1S/C21H24ClFN2O2/c22-14-10-17-20(18(23)11-14)25-19(13-4-2-1-3-5-13)16-7-6-15(27-21(16)17)12-24-8-9-26/h1-5,10-11,15-16,19,21,24-26H,6-9,12H2/t15-,16+,19+,21+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313428
PNG
(1-(2-(dimethylamino)ethyl)-3-(((2R,4aS,5R,10bS)-5-...)
Show SMILES CN(C)CCNC(=O)NC[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(F)(F)F)c1ccccc1 |r|
Show InChI InChI=1S/C25H31F3N4O2/c1-32(2)13-12-29-24(33)30-15-18-9-10-19-22(16-6-4-3-5-7-16)31-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18/h3-8,11,14,18-19,22-23,31H,9-10,12-13,15H2,1-2H3,(H2,29,30,33)/t18-,19+,22+,23+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313427
PNG
(1-(3-hydroxypropyl)-3-(((2R,4aS,5R,10bS)-5-phenyl-...)
Show SMILES OCCCNC(=O)NC[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(F)(F)F)c1ccccc1 |r|
Show InChI InChI=1S/C24H28F3N3O3/c25-24(26,27)16-7-10-20-19(13-16)22-18(21(30-20)15-5-2-1-3-6-15)9-8-17(33-22)14-29-23(32)28-11-4-12-31/h1-3,5-7,10,13,17-18,21-22,30-31H,4,8-9,11-12,14H2,(H2,28,29,32)/t17-,18+,21+,22+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313440
PNG
(1-((2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,...)
Show SMILES CNC[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C1CC1)c1ccccc1 |r|
Show InChI InChI=1S/C23H28N2O/c1-24-14-18-10-11-19-22(16-5-3-2-4-6-16)25-21-12-9-17(15-7-8-15)13-20(21)23(19)26-18/h2-6,9,12-13,15,18-19,22-25H,7-8,10-11,14H2,1H3/t18-,19+,22+,23+/m1/s1
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Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50178285
PNG
(CHEMBL3813865)
Show SMILES CCc1cc(nc(N)n1)-c1c[nH]c2ncc(cc12)-c1cn[nH]c1
Show InChI InChI=1S/C16H15N7/c1-2-11-4-14(23-16(17)22-11)13-8-19-15-12(13)3-9(5-18-15)10-6-20-21-7-10/h3-8H,2H2,1H3,(H,18,19)(H,20,21)(H2,17,22,23)
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n/an/a 13n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method


Bioorg Med Chem Lett 26: 3073-80 (2016)


BindingDB Entry DOI: 10.7270/Q2M61N5R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313429
PNG
(2-(dimethylamino)ethyl((2R,4aS,5R,10bS)-5-phenyl-9...)
Show SMILES CN(C)CCOC(=O)NC[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(F)(F)F)c1ccccc1 |r|
Show InChI InChI=1S/C25H30F3N3O3/c1-31(2)12-13-33-24(32)29-15-18-9-10-19-22(16-6-4-3-5-7-16)30-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18/h3-8,11,14,18-19,22-23,30H,9-10,12-13,15H2,1-2H3,(H,29,32)/t18-,19+,22+,23+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313409
PNG
(4-((4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexah...)
Show SMILES CC(C)(C)c1ccc2N[C@H]([C@@H]3CCCO[C@@H]3c2c1)c1ccc(O)c(F)c1 |r|
Show InChI InChI=1S/C22H26FNO2/c1-22(2,3)14-7-8-18-16(12-14)21-15(5-4-10-26-21)20(24-18)13-6-9-19(25)17(23)11-13/h6-9,11-12,15,20-21,24-25H,4-5,10H2,1-3H3/t15-,20-,21-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313432
PNG
(CHEMBL1093087 | N1-phenyl-N1-(((2R,4aS,5R,10bS)-5-...)
Show SMILES NCCN(C[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(F)(F)F)c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C28H30F3N3O/c29-28(30,31)20-11-14-25-24(17-20)27-23(26(33-25)19-7-3-1-4-8-19)13-12-22(35-27)18-34(16-15-32)21-9-5-2-6-10-21/h1-11,14,17,22-23,26-27,33H,12-13,15-16,18,32H2/t22-,23+,26+,27+/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313438
PNG
(2-((((2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a...)
Show SMILES CCN(CCO)C[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C27H38N2O2/c1-5-29(15-16-30)18-21-12-13-22-25(19-9-7-6-8-10-19)28-24-14-11-20(27(2,3)4)17-23(24)26(22)31-21/h6-11,14,17,21-22,25-26,28,30H,5,12-13,15-16,18H2,1-4H3/t21-,22+,25+,26+/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313426
PNG
(((2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4...)
Show SMILES NC[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(F)(F)F)c1ccccc1 |r|
Show InChI InChI=1S/C20H21F3N2O/c21-20(22,23)13-6-9-17-16(10-13)19-15(8-7-14(11-24)26-19)18(25-17)12-4-2-1-3-5-12/h1-6,9-10,14-15,18-19,25H,7-8,11,24H2/t14-,15+,18+,19+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313418
PNG
((4aS,5R,10bS)-9-tert-butyl-5-(thiophen-2-yl)-3,4,4...)
Show SMILES CC(C)(C)c1ccc2N[C@H]([C@@H]3CCCO[C@@H]3c2c1)c1cccs1 |r|
Show InChI InChI=1S/C20H25NOS/c1-20(2,3)13-8-9-16-15(12-13)19-14(6-4-10-22-19)18(21-16)17-7-5-11-23-17/h5,7-9,11-12,14,18-19,21H,4,6,10H2,1-3H3/t14-,18+,19-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313407
PNG
(4-((4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexah...)
Show SMILES CC(C)(C)c1ccc2N[C@H]([C@@H]3CCCO[C@@H]3c2c1)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C22H27NO2/c1-22(2,3)15-8-11-19-18(13-15)21-17(5-4-12-25-21)20(23-19)14-6-9-16(24)10-7-14/h6-11,13,17,20-21,23-24H,4-5,12H2,1-3H3/t17-,20-,21-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50234032
PNG
(CHEMBL4060668)
Show SMILES C(Oc1cncc2ccccc12)[C@H]1CCCN1c1ccnc2ncnn12 |r|
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n/an/a 38n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL




Bioorg Med Chem Lett 27: 551-556 (2017)


BindingDB Entry DOI: 10.7270/Q2V98BB4
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM17053
PNG
(BX-320 | N-(3-{[5-bromo-2-({3-[(pyrrolidin-1-ylcar...)
Show SMILES CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br
Show InChI InChI=1S/C23H31BrN8O3/c1-23(2,19(25)33)20(34)27-10-6-9-26-18-17(24)14-28-21(31-18)29-15-7-5-8-16(13-15)30-22(35)32-11-3-4-12-32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H2,25,33)(H,27,34)(H,30,35)(H2,26,28,29,31)
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n/an/a 39n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDK1 assessed as PtdIns-3,4-P2-mediated AKT2 activation using biotin-ARRRDGGGAQPFRPRAATF as substrate after 2 hrs by ...


Bioorg Med Chem Lett 26: 3073-80 (2016)


BindingDB Entry DOI: 10.7270/Q2M61N5R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313406
PNG
(3-((4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexah...)
Show SMILES CC(C)(C)c1ccc2N[C@H]([C@@H]3CCCO[C@@H]3c2c1)c1cccc(O)c1 |r|
Show InChI InChI=1S/C22H27NO2/c1-22(2,3)15-9-10-19-18(13-15)21-17(8-5-11-25-21)20(23-19)14-6-4-7-16(24)12-14/h4,6-7,9-10,12-13,17,20-21,23-24H,5,8,11H2,1-3H3/t17-,20-,21-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 40n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting


Bioorg Med Chem Lett 21: 2264-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.108
BindingDB Entry DOI: 10.7270/Q2MS3T23
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50178291
PNG
(CHEMBL3814140)
Show SMILES CCc1cc(nc(N)n1)-c1c[nH]c2ncc(cc12)-c1cnn(c1)C1CCNCC1
Show InChI InChI=1S/C21H24N8/c1-2-15-8-19(28-21(22)27-15)18-11-25-20-17(18)7-13(9-24-20)14-10-26-29(12-14)16-3-5-23-6-4-16/h7-12,16,23H,2-6H2,1H3,(H,24,25)(H2,22,27,28)
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n/an/a 58n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method


Bioorg Med Chem Lett 26: 3073-80 (2016)


BindingDB Entry DOI: 10.7270/Q2M61N5R
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313436
PNG
(1-((2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluor...)
Show SMILES CNC[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(F)(F)F)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H22F4N2O/c1-26-11-15-7-8-16-19(12-2-5-14(22)6-3-12)27-18-9-4-13(21(23,24)25)10-17(18)20(16)28-15/h2-6,9-10,15-16,19-20,26-27H,7-8,11H2,1H3/t15-,16+,19+,20+/m1/s1
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n/an/a 58n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50386043
PNG
(CHEMBL2042883)
Show SMILES CN(Cc1ccc(CNS(C)(=O)=O)cc1)C(=O)c1cc2c(Cc3cccc(Cl)c3)n[nH]c2cc1O
Show InChI InChI=1S/C25H25ClN4O4S/c1-30(15-17-8-6-16(7-9-17)14-27-35(2,33)34)25(32)21-12-20-22(28-29-23(20)13-24(21)31)11-18-4-3-5-19(26)10-18/h3-10,12-13,27,31H,11,14-15H2,1-2H3,(H,28,29)
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n/an/a 60n/an/an/an/an/an/a



Merck Serono Research

Curated by ChEMBL


Assay Description
Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting


Bioorg Med Chem Lett 22: 4396-403 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.121
BindingDB Entry DOI: 10.7270/Q2T154QC
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313433
PNG
(CHEMBL1084431 | N-(2-aminoethyl)-4-methyl-N-(((2R,...)
Show SMILES Cc1ccc(cc1)C(=O)N(CCN)C[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(F)(F)F)c1ccccc1 |r|
Show InChI InChI=1S/C30H32F3N3O2/c1-19-7-9-21(10-8-19)29(37)36(16-15-34)18-23-12-13-24-27(20-5-3-2-4-6-20)35-26-14-11-22(30(31,32)33)17-25(26)28(24)38-23/h2-11,14,17,23-24,27-28,35H,12-13,15-16,18,34H2,1H3/t23-,24+,27+,28+/m1/s1
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n/an/a 65n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50340266
PNG
(7-(2-(3-(4-chloro-2-methoxy-5-(trifluoromethyl)phe...)
Show SMILES CNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(c(Cl)cc3OC)C(F)(F)F)cc2cn1
Show InChI InChI=1S/C22H20ClF3N4O3/c1-27-20(31)18-8-13-4-3-12(7-14(13)11-29-18)5-6-28-21(32)30-17-9-15(22(24,25)26)16(23)10-19(17)33-2/h3-4,7-11H,5-6H2,1-2H3,(H,27,31)(H2,28,30,32)
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n/an/a 80n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting


Bioorg Med Chem Lett 21: 2264-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.108
BindingDB Entry DOI: 10.7270/Q2MS3T23
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50178290
PNG
(CHEMBL3814770)
Show SMILES CCc1cc(nc(N)n1)-c1c[nH]c2ncc(cc12)-c1cnn(CCN(C)C)c1
Show InChI InChI=1S/C20H24N8/c1-4-15-8-18(26-20(21)25-15)17-11-23-19-16(17)7-13(9-22-19)14-10-24-28(12-14)6-5-27(2)3/h7-12H,4-6H2,1-3H3,(H,22,23)(H2,21,25,26)
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n/an/a 82n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method


Bioorg Med Chem Lett 26: 3073-80 (2016)


BindingDB Entry DOI: 10.7270/Q2M61N5R
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50178293
PNG
(CHEMBL3815046)
Show SMILES CCCCc1cc(nc(N)n1)-c1c[nH]c2ncc(cc12)-c1cnn(c1)C1CCNCC1
Show InChI InChI=1S/C23H28N8/c1-2-3-4-17-10-21(30-23(24)29-17)20-13-27-22-19(20)9-15(11-26-22)16-12-28-31(14-16)18-5-7-25-8-6-18/h9-14,18,25H,2-8H2,1H3,(H,26,27)(H2,24,29,30)
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n/an/a 84n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method


Bioorg Med Chem Lett 26: 3073-80 (2016)


BindingDB Entry DOI: 10.7270/Q2M61N5R
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50178287
PNG
(CHEMBL3814785)
Show SMILES CCc1cc(nc(N)n1)-c1c[nH]c2ncc(cc12)-c1cnn(C)c1
Show InChI InChI=1S/C17H17N7/c1-3-12-5-15(23-17(18)22-12)14-8-20-16-13(14)4-10(6-19-16)11-7-21-24(2)9-11/h4-9H,3H2,1-2H3,(H,19,20)(H2,18,22,23)
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n/an/a 85n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method


Bioorg Med Chem Lett 26: 3073-80 (2016)


BindingDB Entry DOI: 10.7270/Q2M61N5R
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313401
PNG
((4aS,5R,10bS)-7-fluoro-5-phenyl-9-(trifluoromethyl...)
Show SMILES Fc1cc(cc2[C@H]3OCCC[C@H]3[C@@H](Nc12)c1ccccc1)C(F)(F)F |r|
Show InChI InChI=1S/C19H17F4NO/c20-15-10-12(19(21,22)23)9-14-17(15)24-16(11-5-2-1-3-6-11)13-7-4-8-25-18(13)14/h1-3,5-6,9-10,13,16,18,24H,4,7-8H2/t13-,16-,18-/m0/s1
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n/an/a 90n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313408
PNG
(4-((4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexah...)
Show SMILES CC(C)(C)c1ccc2N[C@H]([C@@H]3CCCO[C@@H]3c2c1)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C22H27NO3/c1-22(2,3)14-7-8-17-16(12-14)21-15(5-4-10-26-21)20(23-17)13-6-9-18(24)19(25)11-13/h6-9,11-12,15,20-21,23-25H,4-5,10H2,1-3H3/t15-,20-,21-/m0/s1
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n/an/a 95n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313391
PNG
((4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,...)
Show SMILES FC(F)(F)c1ccc2N[C@H]([C@@H]3CCCO[C@@H]3c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C19H18F3NO/c20-19(21,22)13-8-9-16-15(11-13)18-14(7-4-10-24-18)17(23-16)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,14,17-18,23H,4,7,10H2/t14-,17-,18-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50234031
PNG
(CHEMBL4082542)
Show SMILES C(Oc1cccc2ccccc12)[C@H]1CCCN1c1ccnc2ncnn12 |r|
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n/an/a 110n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL




Bioorg Med Chem Lett 27: 551-556 (2017)


BindingDB Entry DOI: 10.7270/Q2V98BB4
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50178292
PNG
(CHEMBL3813933)
Show SMILES CCc1cc(nc(N)n1)-c1c[nH]c2ncc(cc12)-c1cnn(CC(C)C)c1
Show InChI InChI=1S/C20H23N7/c1-4-15-6-18(26-20(21)25-15)17-9-23-19-16(17)5-13(7-22-19)14-8-24-27(11-14)10-12(2)3/h5-9,11-12H,4,10H2,1-3H3,(H,22,23)(H2,21,25,26)
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n/an/a 110n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method


Bioorg Med Chem Lett 26: 3073-80 (2016)


BindingDB Entry DOI: 10.7270/Q2M61N5R
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50340264
PNG
(7-(2-(3-(5-chloro-2-methoxy-4-methylphenyl)ureido)...)
Show SMILES CNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(Cl)c(C)cc3OC)cc2cn1
Show InChI InChI=1S/C22H23ClN4O3/c1-13-8-20(30-3)18(11-17(13)23)27-22(29)25-7-6-14-4-5-15-10-19(21(28)24-2)26-12-16(15)9-14/h4-5,8-12H,6-7H2,1-3H3,(H,24,28)(H2,25,27,29)
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Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting


Bioorg Med Chem Lett 21: 2264-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.108
BindingDB Entry DOI: 10.7270/Q2MS3T23
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313419
PNG
((4aS,5R,10bS)-9-tert-butyl-5-(thiophen-3-yl)-3,4,4...)
Show SMILES CC(C)(C)c1ccc2N[C@H]([C@@H]3CCCO[C@@H]3c2c1)c1ccsc1 |r|
Show InChI InChI=1S/C20H25NOS/c1-20(2,3)14-6-7-17-16(11-14)19-15(5-4-9-22-19)18(21-17)13-8-10-23-12-13/h6-8,10-12,15,18-19,21H,4-5,9H2,1-3H3/t15-,18-,19-/m0/s1
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Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313390
PNG
((4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b...)
Show SMILES CC(C)(C)c1ccc2N[C@H]([C@@H]3CCCO[C@@H]3c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C22H27NO/c1-22(2,3)16-11-12-19-18(14-16)21-17(10-7-13-24-21)20(23-19)15-8-5-4-6-9-15/h4-6,8-9,11-12,14,17,20-21,23H,7,10,13H2,1-3H3/t17-,20-,21-/m0/s1
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Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50340262
PNG
(7-(2-(3-(2-methoxy-5-(trifluoromethyl)phenyl)ureid...)
Show SMILES CNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(ccc3OC)C(F)(F)F)cc2cn1
Show InChI InChI=1S/C22H21F3N4O3/c1-26-20(30)18-10-14-4-3-13(9-15(14)12-28-18)7-8-27-21(31)29-17-11-16(22(23,24)25)5-6-19(17)32-2/h3-6,9-12H,7-8H2,1-2H3,(H,26,30)(H2,27,29,31)
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Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting


Bioorg Med Chem Lett 21: 2264-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.108
BindingDB Entry DOI: 10.7270/Q2MS3T23
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50178284
PNG
(CHEMBL3814317)
Show SMILES CCc1cc(nc(N)n1)-c1c[nH]c2ncc(cc12)-c1ccco1
Show InChI InChI=1S/C17H15N5O/c1-2-11-7-14(22-17(18)21-11)13-9-20-16-12(13)6-10(8-19-16)15-4-3-5-23-15/h3-9H,2H2,1H3,(H,19,20)(H2,18,21,22)
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Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method


Bioorg Med Chem Lett 26: 3073-80 (2016)


BindingDB Entry DOI: 10.7270/Q2M61N5R
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313387
PNG
((4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexa...)
Show SMILES CCc1ccc2N[C@H]([C@@H]3CCCO[C@@H]3c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C20H23NO/c1-2-14-10-11-18-17(13-14)20-16(9-6-12-22-20)19(21-18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,16,19-21H,2,6,9,12H2,1H3/t16-,19-,20-/m0/s1
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Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50313389
PNG
((4aS,5R,10bS)-9-isopropyl-5-phenyl-3,4,4a,5,6,10b-...)
Show SMILES CC(C)c1ccc2N[C@H]([C@@H]3CCCO[C@@H]3c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C21H25NO/c1-14(2)16-10-11-19-18(13-16)21-17(9-6-12-23-21)20(22-19)15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14,17,20-22H,6,9,12H2,1-2H3/t17-,20-,21-/m0/s1
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Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay


Bioorg Med Chem Lett 20: 1491-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.110
BindingDB Entry DOI: 10.7270/Q2KD1ZWN
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50340273
PNG
(CHEMBL1760633 | N-(6-(2-(3-(4-chloro-3-(trifluorom...)
Show SMILES CC(=O)Nc1nc2ccc(CCNC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2[nH]1
Show InChI InChI=1S/C19H17ClF3N5O2/c1-10(29)25-17-27-15-5-2-11(8-16(15)28-17)6-7-24-18(30)26-12-3-4-14(20)13(9-12)19(21,22)23/h2-5,8-9H,6-7H2,1H3,(H2,24,26,30)(H2,25,27,28,29)
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Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting


Bioorg Med Chem Lett 21: 2264-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.108
BindingDB Entry DOI: 10.7270/Q2MS3T23
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50386053
PNG
(CHEMBL2042769)
Show SMILES CN(Cc1ccc(CNS(C)(=O)=O)cc1)C(=O)c1cc2c(Cc3cccc(C)c3)n[nH]c2cc1O
Show InChI InChI=1S/C26H28N4O4S/c1-17-5-4-6-20(11-17)12-23-21-13-22(25(31)14-24(21)29-28-23)26(32)30(2)16-19-9-7-18(8-10-19)15-27-35(3,33)34/h4-11,13-14,27,31H,12,15-16H2,1-3H3,(H,28,29)
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Merck Serono Research

Curated by ChEMBL


Assay Description
Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting


Bioorg Med Chem Lett 22: 4396-403 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.121
BindingDB Entry DOI: 10.7270/Q2T154QC
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50340259
PNG
(7-(2-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido...)
Show SMILES CNC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2cn1
Show InChI InChI=1S/C21H18ClF3N4O2/c1-26-19(30)18-9-13-3-2-12(8-14(13)11-28-18)6-7-27-20(31)29-15-4-5-17(22)16(10-15)21(23,24)25/h2-5,8-11H,6-7H2,1H3,(H,26,30)(H2,27,29,31)
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Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting


Bioorg Med Chem Lett 21: 2264-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.108
BindingDB Entry DOI: 10.7270/Q2MS3T23
More data for this
Ligand-Target Pair
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