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Compile Data Set for Download or QSAR

Found 249 hits with Last Name = 'hoch' and Initial = 'u'   
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
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50333919
PNG
((S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,...)
Show SMILES CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)o1 |r|
Show InChI InChI=1S/C27H22Cl2N2O8S/c1-40(36,37)22-5-4-17(39-22)12-20(27(34)35)30-25(32)23-19(28)10-16-13-31(8-6-18(16)24(23)29)26(33)15-3-2-14-7-9-38-21(14)11-15/h2-5,7,9-11,20H,6,8,12-13H2,1H3,(H,30,32)(H,34,35)/t20-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells


Bioorg Med Chem Lett 21: 307-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.014
BindingDB Entry DOI: 10.7270/Q2WW7HXM
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50333919
PNG
((S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,...)
Show SMILES CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)o1 |r|
Show InChI InChI=1S/C27H22Cl2N2O8S/c1-40(36,37)22-5-4-17(39-22)12-20(27(34)35)30-25(32)23-19(28)10-16-13-31(8-6-18(16)24(23)29)26(33)15-3-2-14-7-9-38-21(14)11-15/h2-5,7,9-11,20H,6,8,12-13H2,1H3,(H,30,32)(H,34,35)/t20-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50324826
PNG
((2S)-2-(2,6-dichloro-4-(3-hydroxy-3-(3-hydroxyphen...)
Show SMILES OC(CCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)c2cccs2)C(O)=O)c(Cl)c1)c1cccc(O)c1 |r|
Show InChI InChI=1S/C24H22Cl2N2O6S/c25-16-9-13(6-7-19(30)14-3-1-4-15(29)11-14)10-17(26)21(16)23(32)28-18(24(33)34)12-27-22(31)20-5-2-8-35-20/h1-5,8-11,18-19,29-30H,6-7,12H2,(H,27,31)(H,28,32)(H,33,34)/t18-,19?/m0/s1
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Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1 by ELISA


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50386338
PNG
(CHEMBL2048036)
Show SMILES CCS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r|
Show InChI InChI=1S/C30H26Cl2N2O7S/c1-2-42(39,40)21-5-3-4-17(12-21)13-24(30(37)38)33-28(35)26-23(31)14-20-16-34(10-8-22(20)27(26)32)29(36)19-7-6-18-9-11-41-25(18)15-19/h3-7,9,11-12,14-15,24H,2,8,10,13,16H2,1H3,(H,33,35)(H,37,38)/t24-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50386331
PNG
(CHEMBL2048028)
Show SMILES CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r|
Show InChI InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1
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n/an/a 2.98n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ICAM-1 adhesion into human Jurkat cells after 1 hr


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50246361
PNG
(CHEMBL455195 | N-(5-((5-tert-butyloxazol-2-yl)meth...)
Show SMILES CCC1CC(CCN1)C(=O)Nc1ncc(SCc2ncc(o2)C(C)(C)C)s1
Show InChI InChI=1S/C19H28N4O2S2/c1-5-13-8-12(6-7-20-13)17(24)23-18-22-10-16(27-18)26-11-15-21-9-14(25-15)19(2,3)4/h9-10,12-13,20H,5-8,11H2,1-4H3,(H,22,23,24)
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Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 18: 6236-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.099
BindingDB Entry DOI: 10.7270/Q2BG2NVC
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50386328
PNG
(CHEMBL2048025)
Show SMILES CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc(Cl)cc2)C(O)=O)c1 |r|
Show InChI InChI=1S/C27H23Cl3N2O6S/c1-39(37,38)19-4-2-3-15(11-19)12-22(27(35)36)31-25(33)23-21(29)13-17-14-32(10-9-20(17)24(23)30)26(34)16-5-7-18(28)8-6-16/h2-8,11,13,22H,9-10,12,14H2,1H3,(H,31,33)(H,35,36)/t22-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Aurora Kinase A (Aurora-A)


(Mus musculus (mouse))
BDBM26333
PNG
(1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)ph...)
Show SMILES FC(F)(F)c1cc(CN2CCCC2)cc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)c1
Show InChI InChI=1S/C24H24F3N7OS2/c25-24(26,27)16-9-15(13-34-6-1-2-7-34)10-17(11-16)32-22(35)33-23-29-12-18(37-23)3-5-28-21-20-19(4-8-36-20)30-14-31-21/h4,8-12,14H,1-3,5-7,13H2,(H,28,30,31)(H2,29,32,33,35)
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n/an/a 4n/an/an/an/a7.221



Sunesis Pharmaceuticals



Assay Description
Compounds were diluted into assay buffer containing Aurora kinase and FAM-PKAtide. The kinase reaction was initiated by adding ATP in assay buffer. T...


Bioorg Med Chem Lett 18: 4880-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.073
BindingDB Entry DOI: 10.7270/Q279430N
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM5931
PNG
(BMS-387072 | CHEMBL296468 | N-(5-{[(5-tert-butyl-1...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
Show InChI InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
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Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK9/Cyclin T (unknown origin)


Bioorg Med Chem Lett 18: 6236-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.099
BindingDB Entry DOI: 10.7270/Q2BG2NVC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50246466
PNG
((3R,5S)-N-(5-((5-tert-butyloxazol-2-yl)methylthio)...)
Show SMILES C[C@@H]1CNC[C@@H](C1)C(=O)Nc1ncc(SCc2ncc(o2)C(C)(C)C)s1 |r|
Show InChI InChI=1S/C18H26N4O2S2/c1-11-5-12(7-19-6-11)16(23)22-17-21-9-15(26-17)25-10-14-20-8-13(24-14)18(2,3)4/h8-9,11-12,19H,5-7,10H2,1-4H3,(H,21,22,23)/t11-,12+/m0/s1
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Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK9/Cyclin T (unknown origin)


Bioorg Med Chem Lett 18: 6236-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.099
BindingDB Entry DOI: 10.7270/Q2BG2NVC
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50386325
PNG
(CHEMBL2048402)
Show SMILES NS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r|
Show InChI InChI=1S/C28H23Cl2N3O7S/c29-21-12-18-14-33(27(35)17-5-4-16-7-9-40-23(16)13-17)8-6-20(18)25(30)24(21)26(34)32-22(28(36)37)11-15-2-1-3-19(10-15)41(31,38)39/h1-5,7,9-10,12-13,22H,6,8,11,14H2,(H,32,34)(H,36,37)(H2,31,38,39)/t22-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50310621
PNG
(CHEMBL1079538 | N-(4-(6-(trifluoromethyl)-3H-imida...)
Show SMILES FC(F)(F)c1cnc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
Show InChI InChI=1S/C21H16F3N7S/c22-21(23,24)13-9-16-18(26-10-13)31-20(30-16)29-14-3-1-12(2-4-14)5-7-25-19-17-15(6-8-32-17)27-11-28-19/h1-4,6,8-11H,5,7H2,(H,25,27,28)(H2,26,29,30,31)
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Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora B after 60 mins


Bioorg Med Chem Lett 19: 5158-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.016
BindingDB Entry DOI: 10.7270/Q2T72HK2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50246465
PNG
((3R,5R)-N-(5-((5-tert-butyloxazol-2-yl)methylthio)...)
Show SMILES C[C@H]1CNC[C@@H](C1)C(=O)Nc1ncc(SCc2ncc(o2)C(C)(C)C)s1 |r|
Show InChI InChI=1S/C18H26N4O2S2/c1-11-5-12(7-19-6-11)16(23)22-17-21-9-15(26-17)25-10-14-20-8-13(24-14)18(2,3)4/h8-9,11-12,19H,5-7,10H2,1-4H3,(H,21,22,23)/t11-,12-/m1/s1
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Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 18: 6236-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.099
BindingDB Entry DOI: 10.7270/Q2BG2NVC
More data for this
Ligand-Target Pair
Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50324824
PNG
((S)-2-(2-(benzofuran-2-carbonyl)-5,7-dichloro-1,2,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1cc2ccccc2o1 |r|
Show InChI InChI=1S/C27H21Cl2N3O6S/c28-17-10-15-13-32(26(35)20-11-14-4-1-2-5-19(14)38-20)8-7-16(15)23(29)22(17)25(34)31-18(27(36)37)12-30-24(33)21-6-3-9-39-21/h1-6,9-11,18H,7-8,12-13H2,(H,30,33)(H,31,34)(H,36,37)/t18-/m0/s1
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Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50324822
PNG
((S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc2ccoc2c1 |r|
Show InChI InChI=1S/C27H21Cl2N3O6S/c28-18-10-16-13-32(26(35)15-4-3-14-6-8-38-20(14)11-15)7-5-17(16)23(29)22(18)25(34)31-19(27(36)37)12-30-24(33)21-2-1-9-39-21/h1-4,6,8-11,19H,5,7,12-13H2,(H,30,33)(H,31,34)(H,36,37)/t19-/m0/s1
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Sunesis Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells


Bioorg Med Chem Lett 21: 307-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.014
BindingDB Entry DOI: 10.7270/Q2WW7HXM
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50333915
PNG
((S)-2-(2-(benzofuran-2-carbonyl)-5,7-dichloro-1,2,...)
Show SMILES CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2cc3ccccc3o2)C(O)=O)nn1 |r|
Show InChI InChI=1S/C27H25Cl2N5O5/c1-14(2)34-13-17(31-32-34)11-20(27(37)38)30-25(35)23-19(28)9-16-12-33(8-7-18(16)24(23)29)26(36)22-10-15-5-3-4-6-21(15)39-22/h3-6,9-10,13-14,20H,7-8,11-12H2,1-2H3,(H,30,35)(H,37,38)/t20-/m0/s1
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Sunesis Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells


Bioorg Med Chem Lett 21: 307-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.014
BindingDB Entry DOI: 10.7270/Q2WW7HXM
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50310608
PNG
(CHEMBL1077729 | N-(4-(5-(trifluoromethyl)-1H-benzo...)
Show SMILES FC(F)(F)c1ccc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
Show InChI InChI=1S/C22H17F3N6S/c23-22(24,25)14-3-6-16-18(11-14)31-21(30-16)29-15-4-1-13(2-5-15)7-9-26-20-19-17(8-10-32-19)27-12-28-20/h1-6,8,10-12H,7,9H2,(H,26,27,28)(H2,29,30,31)
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Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora B after 60 mins


Bioorg Med Chem Lett 19: 5158-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.016
BindingDB Entry DOI: 10.7270/Q2T72HK2
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50386326
PNG
(CHEMBL2048024)
Show SMILES CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc(Cl)cc2)C(O)=O)o1 |r|
Show InChI InChI=1S/C25H21Cl3N2O7S/c1-38(35,36)20-7-6-16(37-20)11-19(25(33)34)29-23(31)21-18(27)10-14-12-30(9-8-17(14)22(21)28)24(32)13-2-4-15(26)5-3-13/h2-7,10,19H,8-9,11-12H2,1H3,(H,29,31)(H,33,34)/t19-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50293176
PNG
((trans)-4-(5-((5-tert-butyloxazol-2-yl)methylthio)...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(N[C@H]3CC[C@H](O)CC3)s2)o1 |r,wU:18.18,wD:15.14,(13.85,-15.9,;15.35,-16.31,;15.79,-14.83,;14.91,-17.79,;16.81,-16.79,;17.29,-18.25,;18.83,-18.25,;19.31,-16.79,;20.77,-16.31,;21.92,-17.34,;23.39,-16.87,;24.63,-17.78,;25.88,-16.87,;25.4,-15.41,;26.31,-14.16,;27.84,-14.16,;28.61,-15.49,;30.14,-15.48,;30.91,-14.15,;32.45,-14.15,;30.14,-12.82,;28.6,-12.82,;23.86,-15.41,;18.06,-15.88,)|
Show InChI InChI=1S/C17H25N3O2S2/c1-17(2,3)13-8-18-14(22-13)10-23-15-9-19-16(24-15)20-11-4-6-12(21)7-5-11/h8-9,11-12,21H,4-7,10H2,1-3H3,(H,19,20)/t11-,12-
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Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin A by IMAP florescence polarization assay


Bioorg Med Chem Lett 18: 5763-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.073
BindingDB Entry DOI: 10.7270/Q28P60H0
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50333917
PNG
((S)-2-(5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-c...)
Show SMILES CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2cc3ccccn3n2)C(O)=O)nn1 |r|
Show InChI InChI=1S/C26H25Cl2N7O4/c1-14(2)35-13-16(30-32-35)10-21(26(38)39)29-24(36)22-19(27)9-15-12-33(8-6-18(15)23(22)28)25(37)20-11-17-5-3-4-7-34(17)31-20/h3-5,7,9,11,13-14,21H,6,8,10,12H2,1-2H3,(H,29,36)(H,38,39)/t21-/m0/s1
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Sunesis Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells


Bioorg Med Chem Lett 21: 307-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.014
BindingDB Entry DOI: 10.7270/Q2WW7HXM
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50310607
PNG
(CHEMBL1078060 | N-(4-(5-chloro-1H-benzo[d]imidazol...)
Show SMILES Clc1ccc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
Show InChI InChI=1S/C21H17ClN6S/c22-14-3-6-16-18(11-14)28-21(27-16)26-15-4-1-13(2-5-15)7-9-23-20-19-17(8-10-29-19)24-12-25-20/h1-6,8,10-12H,7,9H2,(H,23,24,25)(H2,26,27,28)
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n/an/a 8n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora B after 60 mins


Bioorg Med Chem Lett 19: 5158-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.016
BindingDB Entry DOI: 10.7270/Q2T72HK2
More data for this
Ligand-Target Pair
Aurora Kinase A (Aurora-A)


(Mus musculus (mouse))
BDBM26322
PNG
(1-(3-methylphenyl)-3-[5-(2-{thieno[3,2-d]pyrimidin...)
Show SMILES Cc1cccc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)c1
Show InChI InChI=1S/C19H18N6OS2/c1-12-3-2-4-13(9-12)24-18(26)25-19-21-10-14(28-19)5-7-20-17-16-15(6-8-27-16)22-11-23-17/h2-4,6,8-11H,5,7H2,1H3,(H,20,22,23)(H2,21,24,25,26)
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n/an/a 9n/an/an/an/a7.221



Sunesis Pharmaceuticals



Assay Description
Compounds were diluted into assay buffer containing Aurora kinase and FAM-PKAtide. The kinase reaction was initiated by adding ATP in assay buffer. T...


Bioorg Med Chem Lett 18: 4880-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.073
BindingDB Entry DOI: 10.7270/Q279430N
More data for this
Ligand-Target Pair
Aurora Kinase A (Aurora-A)


(Mus musculus (mouse))
BDBM26326
PNG
(1-(3-chlorophenyl)-3-[5-(2-{thieno[3,2-d]pyrimidin...)
Show SMILES Clc1cccc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)c1
Show InChI InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)
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Sunesis Pharmaceuticals



Assay Description
Compounds were diluted into assay buffer containing Aurora kinase and FAM-PKAtide. The kinase reaction was initiated by adding ATP in assay buffer. T...


Bioorg Med Chem Lett 18: 4880-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.073
BindingDB Entry DOI: 10.7270/Q279430N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50293179
PNG
(5-((5-tert-butyloxazol-2-yl)methylthio)-N-cyclohex...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC3CCCCC3)s2)o1
Show InChI InChI=1S/C17H25N3OS2/c1-17(2,3)13-9-18-14(21-13)11-22-15-10-19-16(23-15)20-12-7-5-4-6-8-12/h9-10,12H,4-8,11H2,1-3H3,(H,19,20)
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Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin A by IMAP florescence polarization assay


Bioorg Med Chem Lett 18: 5763-5 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.073
BindingDB Entry DOI: 10.7270/Q28P60H0
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM26326
PNG
(1-(3-chlorophenyl)-3-[5-(2-{thieno[3,2-d]pyrimidin...)
Show SMILES Clc1cccc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)c1
Show InChI InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)
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Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora A after 60 mins


Bioorg Med Chem Lett 19: 5158-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.016
BindingDB Entry DOI: 10.7270/Q2T72HK2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50324822
PNG
((S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc2ccoc2c1 |r|
Show InChI InChI=1S/C27H21Cl2N3O6S/c28-18-10-16-13-32(26(35)15-4-3-14-6-8-38-20(14)11-15)7-5-17(16)23(29)22(18)25(34)31-19(27(36)37)12-30-24(33)21-2-1-9-39-21/h1-4,6,8-11,19H,5,7,12-13H2,(H,30,33)(H,31,34)(H,36,37)/t19-/m0/s1
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Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50386331
PNG
(CHEMBL2048028)
Show SMILES CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r|
Show InChI InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50310620
PNG
(CHEMBL1079713 | N-(4-(6-chloro-3H-imidazo[4,5-b]py...)
Show SMILES Clc1cnc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
Show InChI InChI=1S/C20H16ClN7S/c21-13-9-16-18(23-10-13)28-20(27-16)26-14-3-1-12(2-4-14)5-7-22-19-17-15(6-8-29-17)24-11-25-19/h1-4,6,8-11H,5,7H2,(H,22,24,25)(H2,23,26,27,28)
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Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora B after 60 mins


Bioorg Med Chem Lett 19: 5158-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.016
BindingDB Entry DOI: 10.7270/Q2T72HK2
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50310614
PNG
(CHEMBL1078906 | N-(4-(1H-benzo[d]imidazol-2-ylamin...)
Show SMILES C(Cc1ccc(Nc2nc3ccccc3[nH]2)cc1)Nc1ncnc2ccsc12
Show InChI InChI=1S/C21H18N6S/c1-2-4-17-16(3-1)26-21(27-17)25-15-7-5-14(6-8-15)9-11-22-20-19-18(10-12-28-19)23-13-24-20/h1-8,10,12-13H,9,11H2,(H,22,23,24)(H2,25,26,27)
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Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora B after 60 mins


Bioorg Med Chem Lett 19: 5158-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.016
BindingDB Entry DOI: 10.7270/Q2T72HK2
More data for this
Ligand-Target Pair
Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50324810
PNG
((S)-2-(5,7-dichloro-2-(4-methylbenzoyl)-1,2,3,4-te...)
Show SMILES Cc1ccc(cc1)C(=O)N1CCc2c(C1)cc(Cl)c(C(=O)N[C@@H](CNC(=O)c1cccs1)C(O)=O)c2Cl |r|
Show InChI InChI=1S/C26H23Cl2N3O5S/c1-14-4-6-15(7-5-14)25(34)31-9-8-17-16(13-31)11-18(27)21(22(17)28)24(33)30-19(26(35)36)12-29-23(32)20-3-2-10-37-20/h2-7,10-11,19H,8-9,12-13H2,1H3,(H,29,32)(H,30,33)(H,35,36)/t19-/m0/s1
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Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50386324
PNG
(CHEMBL2048033)
Show SMILES CS(=O)(=O)c1cc(F)cc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r|
Show InChI InChI=1S/C29H23Cl2FN2O7S/c1-42(39,40)20-9-15(8-19(32)13-20)10-23(29(37)38)33-27(35)25-22(30)11-18-14-34(6-4-21(18)26(25)31)28(36)17-3-2-16-5-7-41-24(16)12-17/h2-3,5,7-9,11-13,23H,4,6,10,14H2,1H3,(H,33,35)(H,37,38)/t23-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50386327
PNG
(CHEMBL2048023)
Show SMILES CC(C)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc(Cl)cc2)C(O)=O)c1 |r|
Show InChI InChI=1S/C29H27Cl3N2O4/c1-16(2)19-5-3-4-17(12-19)13-24(29(37)38)33-27(35)25-23(31)14-20-15-34(11-10-22(20)26(25)32)28(36)18-6-8-21(30)9-7-18/h3-9,12,14,16,24H,10-11,13,15H2,1-2H3,(H,33,35)(H,37,38)/t24-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50386334
PNG
(CHEMBL2048031)
Show SMILES CS(=O)(=O)c1cc(Cl)cc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r|
Show InChI InChI=1S/C29H23Cl3N2O7S/c1-42(39,40)20-9-15(8-19(30)13-20)10-23(29(37)38)33-27(35)25-22(31)11-18-14-34(6-4-21(18)26(25)32)28(36)17-3-2-16-5-7-41-24(16)12-17/h2-3,5,7-9,11-13,23H,4,6,10,14H2,1H3,(H,33,35)(H,37,38)/t23-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50386341
PNG
(CHEMBL2048404)
Show SMILES CN(C)S(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r|
Show InChI InChI=1S/C30H27Cl2N3O7S/c1-34(2)43(40,41)21-5-3-4-17(12-21)13-24(30(38)39)33-28(36)26-23(31)14-20-16-35(10-8-22(20)27(26)32)29(37)19-7-6-18-9-11-42-25(18)15-19/h3-7,9,11-12,14-15,24H,8,10,13,16H2,1-2H3,(H,33,36)(H,38,39)/t24-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50386344
PNG
(CHEMBL2048407)
Show SMILES C[C@@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r|
Show InChI InChI=1S/C30H26Cl2N2O6/c1-16(35)19-4-2-3-17(11-19)12-24(30(38)39)33-28(36)26-23(31)13-21-15-34(9-7-22(21)27(26)32)29(37)20-6-5-18-8-10-40-25(18)14-20/h2-6,8,10-11,13-14,16,24,35H,7,9,12,15H2,1H3,(H,33,36)(H,38,39)/t16-,24+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Aurora Kinase A (Aurora-A)


(Mus musculus (mouse))
BDBM26330
PNG
(1-(3-chloro-4-fluorophenyl)-3-[5-(2-{thieno[3,2-d]...)
Show SMILES Fc1ccc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)cc1Cl
Show InChI InChI=1S/C18H14ClFN6OS2/c19-12-7-10(1-2-13(12)20)25-17(27)26-18-22-8-11(29-18)3-5-21-16-15-14(4-6-28-15)23-9-24-16/h1-2,4,6-9H,3,5H2,(H,21,23,24)(H2,22,25,26,27)
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n/an/a 11n/an/an/an/a7.221



Sunesis Pharmaceuticals



Assay Description
Compounds were diluted into assay buffer containing Aurora kinase and FAM-PKAtide. The kinase reaction was initiated by adding ATP in assay buffer. T...


Bioorg Med Chem Lett 18: 4880-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.073
BindingDB Entry DOI: 10.7270/Q279430N
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50386343
PNG
(CHEMBL2048406)
Show SMILES CC(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r|
Show InChI InChI=1S/C30H24Cl2N2O6/c1-16(35)19-4-2-3-17(11-19)12-24(30(38)39)33-28(36)26-23(31)13-21-15-34(9-7-22(21)27(26)32)29(37)20-6-5-18-8-10-40-25(18)14-20/h2-6,8,10-11,13-14,24H,7,9,12,15H2,1H3,(H,33,36)(H,38,39)/t24-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM26329
PNG
(1-(3,4-dichlorophenyl)-3-[5-(2-{thieno[3,2-d]pyrim...)
Show SMILES Clc1ccc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)cc1Cl
Show InChI InChI=1S/C18H14Cl2N6OS2/c19-12-2-1-10(7-13(12)20)25-17(27)26-18-22-8-11(29-18)3-5-21-16-15-14(4-6-28-15)23-9-24-16/h1-2,4,6-9H,3,5H2,(H,21,23,24)(H2,22,25,26,27)
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n/an/a 13n/an/an/an/an/an/a



Sunesis Pharmaceuticals



Assay Description
Compounds were diluted into assay buffer containing Aurora kinase and FAM-PKAtide. The kinase reaction was initiated by adding ATP in assay buffer. T...


Bioorg Med Chem Lett 18: 4880-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.073
BindingDB Entry DOI: 10.7270/Q279430N
More data for this
Ligand-Target Pair
Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50324823
PNG
((S)-2-(5,7-dichloro-2-(2,3-dihydrobenzofuran-6-car...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc2CCOc2c1 |r|
Show InChI InChI=1S/C27H23Cl2N3O6S/c28-18-10-16-13-32(26(35)15-4-3-14-6-8-38-20(14)11-15)7-5-17(16)23(29)22(18)25(34)31-19(27(36)37)12-30-24(33)21-2-1-9-39-21/h1-4,9-11,19H,5-8,12-13H2,(H,30,33)(H,31,34)(H,36,37)/t19-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50386340
PNG
(CHEMBL2048403)
Show SMILES CNS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r|
Show InChI InChI=1S/C29H25Cl2N3O7S/c1-32-42(39,40)20-4-2-3-16(11-20)12-23(29(37)38)33-27(35)25-22(30)13-19-15-34(9-7-21(19)26(25)31)28(36)18-6-5-17-8-10-41-24(17)14-18/h2-6,8,10-11,13-14,23,32H,7,9,12,15H2,1H3,(H,33,35)(H,37,38)/t23-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM26315
PNG
(3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1...)
Show SMILES FC(F)(F)c1cccc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)c1
Show InChI InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)
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n/an/a 14n/an/an/an/an/an/a



Sunesis Pharmaceuticals



Assay Description
Compounds were diluted into assay buffer containing Aurora kinase and FAM-PKAtide. The kinase reaction was initiated by adding ATP in assay buffer. T...


Bioorg Med Chem Lett 18: 4880-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.073
BindingDB Entry DOI: 10.7270/Q279430N
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM26315
PNG
(3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1...)
Show SMILES FC(F)(F)c1cccc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)c1
Show InChI InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)
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n/an/a 14n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora B after 60 mins


Bioorg Med Chem Lett 19: 5158-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.016
BindingDB Entry DOI: 10.7270/Q2T72HK2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50246415
PNG
(CHEMBL454645 | N-(5-((5-tert-butyloxazol-2-yl)meth...)
Show SMILES CC1CCC(CN1)C(=O)Nc1ncc(SCc2ncc(o2)C(C)(C)C)s1
Show InChI InChI=1S/C18H26N4O2S2/c1-11-5-6-12(7-19-11)16(23)22-17-21-9-15(26-17)25-10-14-20-8-13(24-14)18(2,3)4/h8-9,11-12,19H,5-7,10H2,1-4H3,(H,21,22,23)
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n/an/a 14n/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 18: 6236-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.099
BindingDB Entry DOI: 10.7270/Q2BG2NVC
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50386345
PNG
(CHEMBL2048408)
Show SMILES C[C@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r|
Show InChI InChI=1S/C30H26Cl2N2O6/c1-16(35)19-4-2-3-17(11-19)12-24(30(38)39)33-28(36)26-23(31)13-21-15-34(9-7-22(21)27(26)32)29(37)20-6-5-18-8-10-40-25(18)14-20/h2-6,8,10-11,13-14,16,24,35H,7,9,12,15H2,1H3,(H,33,36)(H,38,39)/t16-,24-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50246360
PNG
(CHEMBL455194 | N-(5-((5-tert-butyloxazol-2-yl)meth...)
Show SMILES CC1CC(CCN1)C(=O)Nc1ncc(SCc2ncc(o2)C(C)(C)C)s1
Show InChI InChI=1S/C18H26N4O2S2/c1-11-7-12(5-6-19-11)16(23)22-17-21-9-15(26-17)25-10-14-20-8-13(24-14)18(2,3)4/h8-9,11-12,19H,5-7,10H2,1-4H3,(H,21,22,23)
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n/an/a 15n/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 18: 6236-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.099
BindingDB Entry DOI: 10.7270/Q2BG2NVC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50246413
PNG
(CHEMBL509012 | N-(5-((5-tert-butyloxazol-2-yl)meth...)
Show SMILES CC(C)C1CC(CCN1)C(=O)Nc1ncc(SCc2ncc(o2)C(C)(C)C)s1
Show InChI InChI=1S/C20H30N4O2S2/c1-12(2)14-8-13(6-7-21-14)18(25)24-19-23-10-17(28-19)27-11-16-22-9-15(26-16)20(3,4)5/h9-10,12-14,21H,6-8,11H2,1-5H3,(H,23,24,25)
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n/an/a 17n/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 18: 6236-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.099
BindingDB Entry DOI: 10.7270/Q2BG2NVC
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50310621
PNG
(CHEMBL1079538 | N-(4-(6-(trifluoromethyl)-3H-imida...)
Show SMILES FC(F)(F)c1cnc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
Show InChI InChI=1S/C21H16F3N7S/c22-21(23,24)13-9-16-18(26-10-13)31-20(30-16)29-14-3-1-12(2-4-14)5-7-25-19-17-15(6-8-32-17)27-11-28-19/h1-4,6,8-11H,5,7H2,(H,25,27,28)(H2,26,29,30,31)
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n/an/a 17n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora A after 60 mins


Bioorg Med Chem Lett 19: 5158-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.016
BindingDB Entry DOI: 10.7270/Q2T72HK2
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM26325
PNG
(1-(3-fluorophenyl)-3-[5-(2-{thieno[3,2-d]pyrimidin...)
Show SMILES Fc1cccc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)c1
Show InChI InChI=1S/C18H15FN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)
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n/an/a 18n/an/an/an/an/an/a



Sunesis Pharmaceuticals



Assay Description
Compounds were diluted into assay buffer containing Aurora kinase and FAM-PKAtide. The kinase reaction was initiated by adding ATP in assay buffer. T...


Bioorg Med Chem Lett 18: 4880-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.073
BindingDB Entry DOI: 10.7270/Q279430N
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM26331
PNG
(1-1H-indol-7-yl-3-[5-(2-{thieno[3,2-d]pyrimidin-4-...)
Show SMILES O=C(Nc1ncc(CCNc2ncnc3ccsc23)s1)Nc1cccc2cc[nH]c12
Show InChI InChI=1S/C20H17N7OS2/c28-19(26-14-3-1-2-12-4-7-21-16(12)14)27-20-23-10-13(30-20)5-8-22-18-17-15(6-9-29-17)24-11-25-18/h1-4,6-7,9-11,21H,5,8H2,(H,22,24,25)(H2,23,26,27,28)
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n/an/a 19n/an/an/an/an/an/a



Sunesis Pharmaceuticals



Assay Description
Compounds were diluted into assay buffer containing Aurora kinase and FAM-PKAtide. The kinase reaction was initiated by adding ATP in assay buffer. T...


Bioorg Med Chem Lett 18: 4880-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.073
BindingDB Entry DOI: 10.7270/Q279430N
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50333916
PNG
((S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,...)
Show SMILES CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)nn1 |r|
Show InChI InChI=1S/C27H25Cl2N5O5/c1-14(2)34-13-18(31-32-34)11-21(27(37)38)30-25(35)23-20(28)9-17-12-33(7-5-19(17)24(23)29)26(36)16-4-3-15-6-8-39-22(15)10-16/h3-4,6,8-10,13-14,21H,5,7,11-12H2,1-2H3,(H,30,35)(H,37,38)/t21-/m0/s1
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Sunesis Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells


Bioorg Med Chem Lett 21: 307-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.014
BindingDB Entry DOI: 10.7270/Q2WW7HXM
More data for this
Ligand-Target Pair
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