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Compile Data Set for Download or QSAR

Found 33 hits with Last Name = 'kim' and Initial = 'mr'   
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
Toll-like receptor 2


(Homo sapiens (Human))
BDBM50315416
PNG
((R)-3-((R)-2-Amino-3-((S)-3-hydroxy-1-methoxy-1-ox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CCCCCCCCCCCCCCC)CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)OC |r|
Show InChI InChI=1S/C42H81N3O7S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(47)44-36(34-53-35-37(43)41(49)45-38(32-46)42(50)51-3)33-52-40(48)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-38,46H,4-35,43H2,1-3H3,(H,44,47)(H,45,49)/t36-,37+,38+/m1/s1
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n/an/a 48n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of human TLR2 expressed in HEK-Blue-4 cells assessed as induction of NFkappaB by SEAP assay


J Med Chem 53: 3198-213 (2010)


Article DOI: 10.1021/jm901839g
BindingDB Entry DOI: 10.7270/Q2Q81D7C
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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n/an/a 100n/an/an/an/a7.230



Korea Research Institute of Bioscience and Biotechnology



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 100 uM ATP/ [gamma-33P] ATP. 3...


Bioorg Med Chem Lett 10: 1819-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00357-7
BindingDB Entry DOI: 10.7270/Q2Q23XFZ
More data for this
Ligand-Target Pair
Transcription factor p65


(Homo sapiens (Human))
BDBM50195806
PNG
(CHEMBL384590 | N-(3-(4-(3-aminopropylamino)butylam...)
Show SMILES CCCCCCCCCCCCCCCCS(=O)(=O)NCCCNCCCCNCCCN
Show InChI InChI=1S/C26H58N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26-33(31,32)30-25-19-24-29-22-16-15-21-28-23-18-20-27/h28-30H,2-27H2,1H3
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n/an/a 230n/an/an/an/an/an/a



MediQuest Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NFkappaB in human HEK293 cells


Bioorg Med Chem Lett 16: 6209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.026
BindingDB Entry DOI: 10.7270/Q2X34X4H
More data for this
Ligand-Target Pair
Transcription factor p65


(Homo sapiens (Human))
BDBM50195808
PNG
(CHEMBL218163 | N-(3-(4-(3-aminopropylamino)butylam...)
Show SMILES CCCCCCCCCCS(=O)(=O)NCCCNCCCCNCCCN
Show InChI InChI=1S/C20H46N4O2S/c1-2-3-4-5-6-7-8-11-20-27(25,26)24-19-13-18-23-16-10-9-15-22-17-12-14-21/h22-24H,2-21H2,1H3
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n/an/a 310n/an/an/an/an/an/a



MediQuest Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NFkappaB in human HEK293 cells


Bioorg Med Chem Lett 16: 6209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.026
BindingDB Entry DOI: 10.7270/Q2X34X4H
More data for this
Ligand-Target Pair
Transcription factor p65


(Homo sapiens (Human))
BDBM50195809
PNG
(CHEMBL218434 | N-(3-(4-(3-aminopropylamino)butylam...)
Show SMILES CCCCCCCCCCCCS(=O)(=O)NCCCNCCCCNCCCN
Show InChI InChI=1S/C22H50N4O2S/c1-2-3-4-5-6-7-8-9-10-13-22-29(27,28)26-21-15-20-25-18-12-11-17-24-19-14-16-23/h24-26H,2-23H2,1H3
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n/an/a 340n/an/an/an/an/an/a



MediQuest Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NFkappaB in human HEK293 cells


Bioorg Med Chem Lett 16: 6209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.026
BindingDB Entry DOI: 10.7270/Q2X34X4H
More data for this
Ligand-Target Pair
Toll-like receptor 2


(Homo sapiens (Human))
BDBM50315417
PNG
(((R)-3-(2-((R)-2-Amino-3-hydroxypropanamido)ethylt...)
Show SMILES CCCCCCCCCCCCCCCC(=O)OC[C@H](CSCCNC(=O)[C@H](N)CO)OC(=O)CCCCCCCCCCCCCCC |r|
Show InChI InChI=1S/C40H78N2O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(44)47-34-36(35-49-32-31-42-40(46)37(41)33-43)48-39(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,43H,3-35,41H2,1-2H3,(H,42,46)/t36-,37-/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of human TLR2 expressed in HEK-Blue-4 cells assessed as induction of NFkappaB by SEAP assay


J Med Chem 53: 3198-213 (2010)


Article DOI: 10.1021/jm901839g
BindingDB Entry DOI: 10.7270/Q2Q81D7C
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50410807
PNG
(POLUMYXIN B | POLYMIXIN B | POLYMYXIN B)
Show SMILES CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O
Show InChI InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32?,33-,34-,36+,37+,38-,39+,40+,41+,42+,43-,45+,46+/m1/s1
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n/an/a 1.23E+3n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of induction of NF-kappaB by LPS in HEK293 cells co-transfected with TLR4, CD14 and MD2


Bioorg Med Chem Lett 16: 1305-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.059
BindingDB Entry DOI: 10.7270/Q2SN0B64
More data for this
Ligand-Target Pair
Transcription factor p65


(Homo sapiens (Human))
BDBM50195807
PNG
(CHEMBL218282 | N-(3-(4-(3-aminopropylamino)butylam...)
Show SMILES CCCCCCCCCCCCCCCCCCS(=O)(=O)NCCCNCCCCNCCCN
Show InChI InChI=1S/C28H62N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-35(33,34)32-27-21-26-31-24-18-17-23-30-25-20-22-29/h30-32H,2-29H2,1H3
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n/an/a 2.10E+3n/an/an/an/an/an/a



MediQuest Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NFkappaB in human HEK293 cells


Bioorg Med Chem Lett 16: 6209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.026
BindingDB Entry DOI: 10.7270/Q2X34X4H
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50410808
PNG
(CHEMBL535384)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-c1c(-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])ccc(-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])c1-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6] |w:11.10,20.19|
Show InChI InChI=1S/C26H46N8O2/c1-3-5-7-9-11-13-17-35-23-21(19-31-33-25(27)28)15-16-22(20-32-34-26(29)30)24(23)36-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18H2,1-2H3,(H4,27,28,33)(H4,29,30,34)
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n/an/a 4.50E+3n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of induction of NF-kappaB by LPS in HEK293 cells co-transfected with TLR4, CD14 and MD2


Bioorg Med Chem Lett 16: 1305-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.059
BindingDB Entry DOI: 10.7270/Q2SN0B64
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50410816
PNG
(CHEMBL537642)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-c1c(-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])ccc(-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])c1-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6] |w:9.8,18.17|
Show InChI InChI=1S/C22H38N8O2/c1-3-5-7-9-13-31-19-17(15-27-29-21(23)24)11-12-18(16-28-30-22(25)26)20(19)32-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14H2,1-2H3,(H4,23,24,29)(H4,25,26,30)
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n/an/a 6.11E+3n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of induction of NF-kappaB by LPS in HEK293 cells co-transfected with TLR4, CD14 and MD2


Bioorg Med Chem Lett 16: 1305-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.059
BindingDB Entry DOI: 10.7270/Q2SN0B64
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))
BDBM7586
PNG
((2E)-3-[3-(benzyloxy)phenyl]prop-2-enal | Cinnamal...)
Show SMILES O=C\C=C\c1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C16H14O2/c17-11-5-9-14-8-4-10-16(12-14)18-13-15-6-2-1-3-7-15/h1-12H,13H2/b9-5+
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n/an/a 7.50E+3n/an/an/an/a7.230



Korea Research Institute of Bioscience and Biotechnology



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 100 uM ATP/ [gamma-33P] ATP. 3...


Bioorg Med Chem Lett 10: 1819-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00357-7
BindingDB Entry DOI: 10.7270/Q2Q23XFZ
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50278696
PNG
(1-(2-((ethylamino)methyl)-3H-imidazo[4,5-c]quinoli...)
Show SMILES CCNCc1nc2c(cnc3ccccc23)n1CC(C)(C)O
Show InChI InChI=1S/C17H22N4O/c1-4-18-10-15-20-16-12-7-5-6-8-13(12)19-9-14(16)21(15)11-17(2,3)22/h5-9,18,22H,4,10-11H2,1-3H3
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n/an/a 7.50E+3n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Antagonist activity at TLR7 (unknown origin) expressed in HEK293 cells by spectrophotometry in presence of 250 ng/mL gardiquimod


Bioorg Med Chem Lett 19: 2211-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.100
BindingDB Entry DOI: 10.7270/Q2WD40F5
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50410810
PNG
(CHEMBL537865)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#8]-c1c(-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])ccc(-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])c1-[#8]-[#6]-[#6]-[#6]-[#6] |w:7.6,16.15|
Show InChI InChI=1S/C18H30N8O2/c1-3-5-9-27-15-13(11-23-25-17(19)20)7-8-14(12-24-26-18(21)22)16(15)28-10-6-4-2/h7-8,11-12H,3-6,9-10H2,1-2H3,(H4,19,20,25)(H4,21,22,26)
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n/an/a 9.40E+3n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of induction of NF-kappaB by LPS in HEK293 cells co-transfected with TLR4, CD14 and MD2


Bioorg Med Chem Lett 16: 1305-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.059
BindingDB Entry DOI: 10.7270/Q2SN0B64
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50410814
PNG
(CHEMBL537866)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#6]-[#8]-c1c(-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])ccc(-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])c1-[#8]-[#6]-[#6]-[#6]-[#6]-[#6] |w:8.7,17.16|
Show InChI InChI=1S/C20H34N8O2/c1-3-5-7-11-29-17-15(13-25-27-19(21)22)9-10-16(14-26-28-20(23)24)18(17)30-12-8-6-4-2/h9-10,13-14H,3-8,11-12H2,1-2H3,(H4,21,22,27)(H4,23,24,28)
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n/an/a 1.05E+4n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of induction of NF-kappaB by LPS in HEK293 cells co-transfected with TLR4, CD14 and MD2


Bioorg Med Chem Lett 16: 1305-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.059
BindingDB Entry DOI: 10.7270/Q2SN0B64
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))
BDBM7570
PNG
((2E)-3-[2-(benzyloxy)phenyl]prop-2-enal | Cinnamal...)
Show SMILES O=C\C=C\c1ccccc1OCc1ccccc1
Show InChI InChI=1S/C16H14O2/c17-12-6-10-15-9-4-5-11-16(15)18-13-14-7-2-1-3-8-14/h1-12H,13H2/b10-6+
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n/an/a 1.10E+4n/an/an/an/a7.230



Korea Research Institute of Bioscience and Biotechnology



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 100 uM ATP/ [gamma-33P] ATP. 3...


Bioorg Med Chem Lett 10: 1819-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00357-7
BindingDB Entry DOI: 10.7270/Q2Q23XFZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))
BDBM7587
PNG
((2E)-3-{3-[(2-methylphenyl)methoxy]phenyl}prop-2-e...)
Show SMILES Cc1ccccc1COc1cccc(\C=C\C=O)c1
Show InChI InChI=1S/C17H16O2/c1-14-6-2-3-9-16(14)13-19-17-10-4-7-15(12-17)8-5-11-18/h2-12H,13H2,1H3/b8-5+
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n/an/a 1.50E+4n/an/an/an/a7.230



Korea Research Institute of Bioscience and Biotechnology



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 100 uM ATP/ [gamma-33P] ATP. 3...


Bioorg Med Chem Lett 10: 1819-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00357-7
BindingDB Entry DOI: 10.7270/Q2Q23XFZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))
BDBM7571
PNG
((2E)-3-{2-[(2-methylphenyl)methoxy]phenyl}prop-2-e...)
Show SMILES Cc1ccccc1COc1ccccc1\C=C\C=O
Show InChI InChI=1S/C17H16O2/c1-14-7-2-3-9-16(14)13-19-17-11-5-4-8-15(17)10-6-12-18/h2-12H,13H2,1H3/b10-6+
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n/an/a 1.80E+4n/an/an/an/a7.230



Korea Research Institute of Bioscience and Biotechnology



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 100 uM ATP/ [gamma-33P] ATP. 3...


Bioorg Med Chem Lett 10: 1819-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00357-7
BindingDB Entry DOI: 10.7270/Q2Q23XFZ
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50278695
PNG
(1-(4-amino-2-((ethylamino)methyl)-3H-imidazo[4,5-c...)
Show SMILES CCNCc1nc2c(c(N)nc3ccccc23)n1CC(C)(C)O
Show InChI InChI=1S/C17H23N5O/c1-4-19-9-13-21-14-11-7-5-6-8-12(11)20-16(18)15(14)22(13)10-17(2,3)23/h5-8,19,23H,4,9-10H2,1-3H3,(H2,18,20)
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n/an/a 2.50E+4n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Antagonist activity at TLR7 (unknown origin) expressed in HEK293 cells by spectrophotometry in presence of 250 ng/mL gardiquimod


Bioorg Med Chem Lett 19: 2211-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.100
BindingDB Entry DOI: 10.7270/Q2WD40F5
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50410812
PNG
(CHEMBL534488)
Show SMILES [#6]-[#6]-[#6]-[#8]-c1c(-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])ccc(-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])c1-[#8]-[#6]-[#6]-[#6] |w:6.5,15.14|
Show InChI InChI=1S/C16H26N8O2/c1-3-7-25-13-11(9-21-23-15(17)18)5-6-12(10-22-24-16(19)20)14(13)26-8-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H4,17,18,23)(H4,19,20,24)
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n/an/a 2.76E+4n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of induction of NF-kappaB by LPS in HEK293 cells co-transfected with TLR4, CD14 and MD2


Bioorg Med Chem Lett 16: 1305-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.059
BindingDB Entry DOI: 10.7270/Q2SN0B64
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM7569
PNG
((2E)-3-(3-hydroxyphenyl)prop-2-enal | Cinnamaldehy...)
Show SMILES Oc1cccc(\C=C\C=O)c1
Show InChI InChI=1S/C9H8O2/c10-6-2-4-8-3-1-5-9(11)7-8/h1-7,11H/b4-2+
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n/an/a 3.00E+4n/an/an/an/a7.230



Korea Research Institute of Bioscience and Biotechnology



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 10: 1819-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00357-7
BindingDB Entry DOI: 10.7270/Q2Q23XFZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))
BDBM7568
PNG
((2E)-3-(2-hydroxyphenyl)prop-2-enal | Cinnamaldehy...)
Show SMILES Oc1ccccc1\C=C\C=O
Show InChI InChI=1S/C9H8O2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-7,11H/b5-3+
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n/an/a 3.50E+4n/an/an/an/a7.230



Korea Research Institute of Bioscience and Biotechnology



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 100 uM ATP/ [gamma-33P] ATP. 3...


Bioorg Med Chem Lett 10: 1819-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00357-7
BindingDB Entry DOI: 10.7270/Q2Q23XFZ
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50410806
PNG
(CHEMBL538329)
Show SMILES [#6]-[#6]-[#8]-c1c(-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])ccc(-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])c1-[#8]-[#6]-[#6] |w:5.4,14.13|
Show InChI InChI=1S/C14H22N8O2/c1-3-23-11-9(7-19-21-13(15)16)5-6-10(12(11)24-4-2)8-20-22-14(17)18/h5-8H,3-4H2,1-2H3,(H4,15,16,21)(H4,17,18,22)
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n/an/a 3.56E+4n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of induction of NF-kappaB by LPS in HEK293 cells co-transfected with TLR4, CD14 and MD2


Bioorg Med Chem Lett 16: 1305-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.059
BindingDB Entry DOI: 10.7270/Q2SN0B64
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))
BDBM7569
PNG
((2E)-3-(3-hydroxyphenyl)prop-2-enal | Cinnamaldehy...)
Show SMILES Oc1cccc(\C=C\C=O)c1
Show InChI InChI=1S/C9H8O2/c10-6-2-4-8-3-1-5-9(11)7-8/h1-7,11H/b4-2+
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n/an/a 4.50E+4n/an/an/an/a7.230



Korea Research Institute of Bioscience and Biotechnology



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 100 uM ATP/ [gamma-33P] ATP. 3...


Bioorg Med Chem Lett 10: 1819-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00357-7
BindingDB Entry DOI: 10.7270/Q2Q23XFZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM7586
PNG
((2E)-3-[3-(benzyloxy)phenyl]prop-2-enal | Cinnamal...)
Show SMILES O=C\C=C\c1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C16H14O2/c17-11-5-9-14-8-4-10-16(12-14)18-13-15-6-2-1-3-7-15/h1-12H,13H2/b9-5+
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n/an/a 5.00E+4n/an/an/an/a7.230



Korea Research Institute of Bioscience and Biotechnology



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 10: 1819-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00357-7
BindingDB Entry DOI: 10.7270/Q2Q23XFZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM7570
PNG
((2E)-3-[2-(benzyloxy)phenyl]prop-2-enal | Cinnamal...)
Show SMILES O=C\C=C\c1ccccc1OCc1ccccc1
Show InChI InChI=1S/C16H14O2/c17-12-6-10-15-9-4-5-11-16(15)18-13-14-7-2-1-3-8-14/h1-12H,13H2/b10-6+
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n/an/a 5.00E+4n/an/an/an/a7.230



Korea Research Institute of Bioscience and Biotechnology



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 10: 1819-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00357-7
BindingDB Entry DOI: 10.7270/Q2Q23XFZ
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50410815
PNG
(CHEMBL535159)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#7]=[#6]-c1ccc(-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])c(-[#8])c1-[#8] |w:10.9,5.5|
Show InChI InChI=1S/C10H14N8O2/c11-9(12)17-15-3-5-1-2-6(8(20)7(5)19)4-16-18-10(13)14/h1-4,19-20H,(H4,11,12,17)(H4,13,14,18)
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n/an/a 5.91E+4n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of induction of NF-kappaB by LPS in HEK293 cells co-transfected with TLR4, CD14 and MD2


Bioorg Med Chem Lett 16: 1305-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.059
BindingDB Entry DOI: 10.7270/Q2SN0B64
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM7587
PNG
((2E)-3-{3-[(2-methylphenyl)methoxy]phenyl}prop-2-e...)
Show SMILES Cc1ccccc1COc1cccc(\C=C\C=O)c1
Show InChI InChI=1S/C17H16O2/c1-14-6-2-3-9-16(14)13-19-17-10-4-7-15(12-17)8-5-11-18/h2-12H,13H2,1H3/b8-5+
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n/an/a 6.00E+4n/an/an/an/a7.230



Korea Research Institute of Bioscience and Biotechnology



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 10: 1819-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00357-7
BindingDB Entry DOI: 10.7270/Q2Q23XFZ
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50410813
PNG
(CHEMBL537645)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#7]=[#6]-c1ccc(-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])c(-[#8]-[#6]-[#6]=[#6])c1-[#8]-[#6]-[#6]=[#6] |w:10.9,5.5|
Show InChI InChI=1S/C16H22N8O2/c1-3-7-25-13-11(9-21-23-15(17)18)5-6-12(10-22-24-16(19)20)14(13)26-8-4-2/h3-6,9-10H,1-2,7-8H2,(H4,17,18,23)(H4,19,20,24)
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n/an/a 6.14E+4n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of induction of NF-kappaB by LPS in HEK293 cells co-transfected with TLR4, CD14 and MD2


Bioorg Med Chem Lett 16: 1305-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.059
BindingDB Entry DOI: 10.7270/Q2SN0B64
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM7568
PNG
((2E)-3-(2-hydroxyphenyl)prop-2-enal | Cinnamaldehy...)
Show SMILES Oc1ccccc1\C=C\C=O
Show InChI InChI=1S/C9H8O2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-7,11H/b5-3+
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n/an/a 1.30E+5n/an/an/an/a7.230



Korea Research Institute of Bioscience and Biotechnology



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 10: 1819-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00357-7
BindingDB Entry DOI: 10.7270/Q2Q23XFZ
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50410811
PNG
(CHEMBL534939)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#7]=[#6]-c1ccc(-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])cc1 |w:10.9,5.5|
Show InChI InChI=1S/C10H14N8/c11-9(12)17-15-5-7-1-2-8(4-3-7)6-16-18-10(13)14/h1-6H,(H4,11,12,17)(H4,13,14,18)
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n/an/a 1.64E+5n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of induction of NF-kappaB by LPS in HEK293 cells co-transfected with TLR4, CD14 and MD2


Bioorg Med Chem Lett 16: 1305-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.059
BindingDB Entry DOI: 10.7270/Q2SN0B64
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50410809
PNG
(CHEMBL534490)
Show SMILES [#6]-[#8]-c1c(-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])ccc(-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])c1-[#8]-[#6] |w:4.3,13.12|
Show InChI InChI=1S/C12H18N8O2/c1-21-9-7(5-17-19-11(13)14)3-4-8(10(9)22-2)6-18-20-12(15)16/h3-6H,1-2H3,(H4,13,14,19)(H4,15,16,20)
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n/an/a 1.75E+5n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of induction of NF-kappaB by LPS in HEK293 cells co-transfected with TLR4, CD14 and MD2


Bioorg Med Chem Lett 16: 1305-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.059
BindingDB Entry DOI: 10.7270/Q2SN0B64
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50410817
PNG
(CHEMBL540367)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-c1c(-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])ccc(-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])c1-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6] |w:17.16,26.25|
Show InChI InChI=1S/C38H70N8O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-47-35-33(31-43-45-37(39)40)27-28-34(32-44-46-38(41)42)36(35)48-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31-32H,3-26,29-30H2,1-2H3,(H4,39,40,45)(H4,41,42,46)
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n/an/a 1.90E+5n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of induction of NF-kappaB by LPS in HEK293 cells co-transfected with TLR4, CD14 and MD2


Bioorg Med Chem Lett 16: 1305-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.059
BindingDB Entry DOI: 10.7270/Q2SN0B64
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM7571
PNG
((2E)-3-{2-[(2-methylphenyl)methoxy]phenyl}prop-2-e...)
Show SMILES Cc1ccccc1COc1ccccc1\C=C\C=O
Show InChI InChI=1S/C17H16O2/c1-14-7-2-3-9-16(14)13-19-17-11-5-4-8-15(17)10-6-12-18/h2-12H,13H2,1H3/b10-6+
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n/an/a 2.00E+5n/an/an/an/a7.230



Korea Research Institute of Bioscience and Biotechnology



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 10: 1819-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00357-7
BindingDB Entry DOI: 10.7270/Q2Q23XFZ
More data for this
Ligand-Target Pair