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Compile Data Set for Download or QSAR

Found 1684 hits with Last Name = 'oslob' and Initial = 'jd'   
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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n/an/a 1.40n/an/an/an/an/an/a



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
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
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
Fatty acid synthase


(Homo sapiens (Human))
BDBM244437
PNG
(US10226449, cpd 46 | US9428502, 46)
Show SMILES Cc1nc(Cl)c([nH]1)-c1cc(ccc1C)C(=O)N1CCC(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C24H23ClN4O/c1-15-3-6-20(13-21(15)22-23(25)28-16(2)27-22)24(30)29-11-9-19(10-12-29)18-7-4-17(14-26)5-8-18/h3-8,13,19H,9-12H2,1-2H3,(H,27,28)
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n/an/a 5n/an/an/an/an/an/a



Conforma Therapeutics Corporation





J Med Chem 49: 5352-62 (2006)


Article DOI: 10.1021/jm051146h
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
Fatty acid synthase


(Homo sapiens (Human))
BDBM244437
PNG
(US10226449, cpd 46 | US9428502, 46)
Show SMILES Cc1nc(Cl)c([nH]1)-c1cc(ccc1C)C(=O)N1CCC(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C24H23ClN4O/c1-15-3-6-20(13-21(15)22-23(25)28-16(2)27-22)24(30)29-11-9-19(10-12-29)18-7-4-17(14-26)5-8-18/h3-8,13,19H,9-12H2,1-2H3,(H,27,28)
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n/an/a 5n/an/an/an/an/a4



3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US9428502 (2016)


BindingDB Entry DOI: 10.7270/Q20G3J23
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))
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
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
Fatty acid synthase


(Homo sapiens (Human))
BDBM244398
PNG
(US10226449, cpd 7 | US9428502, 7)
Show SMILES Cc1nc(Cl)c([nH]1)-c1cc(ccc1C)C(=O)N1CC(C1)c1ccc(cc1)C#N
Show InChI InChI=1S/C22H19ClN4O/c1-13-3-6-17(9-19(13)20-21(23)26-14(2)25-20)22(28)27-11-18(12-27)16-7-4-15(10-24)5-8-16/h3-9,18H,11-12H2,1-2H3,(H,25,26)
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n/an/a 6n/an/an/an/an/an/a



Conforma Therapeutics Corporation





J Med Chem 49: 5352-62 (2006)


Article DOI: 10.1021/jm051146h
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM244404
PNG
(US10226449, cpd 13 | US9428502, 13)
Show SMILES Cc1nc(Cl)c([nH]1)-c1cc(ccc1C)C(=O)N1CCC(F)(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C24H22ClFN4O/c1-15-3-6-18(13-20(15)21-22(25)29-16(2)28-21)23(31)30-11-9-24(26,10-12-30)19-7-4-17(14-27)5-8-19/h3-8,13H,9-12H2,1-2H3,(H,28,29)
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n/an/a 6n/an/an/an/an/an/a



Conforma Therapeutics Corporation





J Med Chem 49: 5352-62 (2006)


Article DOI: 10.1021/jm051146h
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM244398
PNG
(US10226449, cpd 7 | US9428502, 7)
Show SMILES Cc1nc(Cl)c([nH]1)-c1cc(ccc1C)C(=O)N1CC(C1)c1ccc(cc1)C#N
Show InChI InChI=1S/C22H19ClN4O/c1-13-3-6-17(9-19(13)20-21(23)26-14(2)25-20)22(28)27-11-18(12-27)16-7-4-15(10-24)5-8-16/h3-9,18H,11-12H2,1-2H3,(H,25,26)
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n/an/a 6n/an/an/an/an/a4



3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US9428502 (2016)


BindingDB Entry DOI: 10.7270/Q20G3J23
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
Fatty acid synthase


(Homo sapiens (Human))
BDBM244404
PNG
(US10226449, cpd 13 | US9428502, 13)
Show SMILES Cc1nc(Cl)c([nH]1)-c1cc(ccc1C)C(=O)N1CCC(F)(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C24H22ClFN4O/c1-15-3-6-18(13-20(15)21-22(25)29-16(2)28-21)23(31)30-11-9-24(26,10-12-30)19-7-4-17(14-27)5-8-19/h3-8,13H,9-12H2,1-2H3,(H,28,29)
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n/an/a 6n/an/an/an/an/a4



3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US9428502 (2016)


BindingDB Entry DOI: 10.7270/Q20G3J23
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
Fatty acid synthase


(Homo sapiens (Human))
BDBM244435
PNG
(US10226449, cpd 44 | US9428502, 44)
Show SMILES Cc1ccc(cc1-c1[nH]c(nc1Cl)C1CC1)C(=O)N1CC(C1)c1ccc(cc1)C#N
Show InChI InChI=1S/C24H21ClN4O/c1-14-2-5-18(10-20(14)21-22(25)28-23(27-21)17-8-9-17)24(30)29-12-19(13-29)16-6-3-15(11-26)4-7-16/h2-7,10,17,19H,8-9,12-13H2,1H3,(H,27,28)
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Conforma Therapeutics Corporation





J Med Chem 49: 5352-62 (2006)


Article DOI: 10.1021/jm051146h
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM244438
PNG
(US10226449, cpd 47 | US9428502, 47)
Show SMILES Cc1ccc(cc1-c1[nH]c(nc1Cl)C1CC1)C(=O)N1CCC(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C26H25ClN4O/c1-16-2-5-21(14-22(16)23-24(27)30-25(29-23)20-8-9-20)26(32)31-12-10-19(11-13-31)18-6-3-17(15-28)4-7-18/h2-7,14,19-20H,8-13H2,1H3,(H,29,30)
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Conforma Therapeutics Corporation





J Med Chem 49: 5352-62 (2006)


Article DOI: 10.1021/jm051146h
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM244438
PNG
(US10226449, cpd 47 | US9428502, 47)
Show SMILES Cc1ccc(cc1-c1[nH]c(nc1Cl)C1CC1)C(=O)N1CCC(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C26H25ClN4O/c1-16-2-5-21(14-22(16)23-24(27)30-25(29-23)20-8-9-20)26(32)31-12-10-19(11-13-31)18-6-3-17(15-28)4-7-18/h2-7,14,19-20H,8-13H2,1H3,(H,29,30)
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n/an/a 7n/an/an/an/an/a4



3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US9428502 (2016)


BindingDB Entry DOI: 10.7270/Q20G3J23
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM244435
PNG
(US10226449, cpd 44 | US9428502, 44)
Show SMILES Cc1ccc(cc1-c1[nH]c(nc1Cl)C1CC1)C(=O)N1CC(C1)c1ccc(cc1)C#N
Show InChI InChI=1S/C24H21ClN4O/c1-14-2-5-18(10-20(14)21-22(25)28-23(27-21)17-8-9-17)24(30)29-12-19(13-29)16-6-3-15(11-26)4-7-16/h2-7,10,17,19H,8-9,12-13H2,1H3,(H,27,28)
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3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US9428502 (2016)


BindingDB Entry DOI: 10.7270/Q20G3J23
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
Fatty acid synthase


(Homo sapiens (Human))
BDBM244581
PNG
(US10226449, cpd 190 | US9428502, 190)
Show SMILES COC(=O)N1CC(C1)c1nc(C)c([nH]1)-c1cc(ccc1C)C(=O)N1CC(C1)c1ccc(cc1)C#N
Show InChI InChI=1S/C27H27N5O3/c1-16-4-7-20(26(33)31-12-21(13-31)19-8-5-18(11-28)6-9-19)10-23(16)24-17(2)29-25(30-24)22-14-32(15-22)27(34)35-3/h4-10,21-22H,12-15H2,1-3H3,(H,29,30)
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Conforma Therapeutics Corporation





J Med Chem 49: 5352-62 (2006)


Article DOI: 10.1021/jm051146h
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM244581
PNG
(US10226449, cpd 190 | US9428502, 190)
Show SMILES COC(=O)N1CC(C1)c1nc(C)c([nH]1)-c1cc(ccc1C)C(=O)N1CC(C1)c1ccc(cc1)C#N
Show InChI InChI=1S/C27H27N5O3/c1-16-4-7-20(26(33)31-12-21(13-31)19-8-5-18(11-28)6-9-19)10-23(16)24-17(2)29-25(30-24)22-14-32(15-22)27(34)35-3/h4-10,21-22H,12-15H2,1-3H3,(H,29,30)
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3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US9428502 (2016)


BindingDB Entry DOI: 10.7270/Q20G3J23
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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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
Fatty acid synthase


(Homo sapiens (Human))
BDBM244743
PNG
(US10226449, cpd 353 | US9428502, 353)
Show SMILES Cc1ccc(cc1-c1[nH]c(CCO)nc1Cl)C(=O)N1CC(C1)c1ccc(cc1)C#N
Show InChI InChI=1S/C23H21ClN4O2/c1-14-2-5-17(10-19(14)21-22(24)27-20(26-21)8-9-29)23(30)28-12-18(13-28)16-6-3-15(11-25)4-7-16/h2-7,10,18,29H,8-9,12-13H2,1H3,(H,26,27)
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Conforma Therapeutics Corporation





J Med Chem 49: 5352-62 (2006)


Article DOI: 10.1021/jm051146h
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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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
3D
3D Structure (crystal)
Fatty acid synthase


(Homo sapiens (Human))
BDBM244436
PNG
(US10226449, cpd 45 | US9428502, 45)
Show SMILES CC(C)c1nc(Cl)c([nH]1)-c1cc(ccc1C)C(=O)N1CC(C1)c1ccc(cc1)C#N
Show InChI InChI=1S/C24H23ClN4O/c1-14(2)23-27-21(22(25)28-23)20-10-18(7-4-15(20)3)24(30)29-12-19(13-29)17-8-5-16(11-26)6-9-17/h4-10,14,19H,12-13H2,1-3H3,(H,27,28)
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Conforma Therapeutics Corporation





J Med Chem 49: 5352-62 (2006)


Article DOI: 10.1021/jm051146h
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM244439
PNG
(US10226449, cpd 48 | US9428502, 48)
Show SMILES Cc1ccc(cc1-c1[nH]c(nc1Cl)C1CC1)C(=O)N1CCC(F)(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C26H24ClFN4O/c1-16-2-5-19(14-21(16)22-23(27)31-24(30-22)18-6-7-18)25(33)32-12-10-26(28,11-13-32)20-8-3-17(15-29)4-9-20/h2-5,8-9,14,18H,6-7,10-13H2,1H3,(H,30,31)
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Conforma Therapeutics Corporation





J Med Chem 49: 5352-62 (2006)


Article DOI: 10.1021/jm051146h
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM244440
PNG
(US10226449, cpd 49 | US9428502, 49)
Show SMILES CC(C)c1nc(Cl)c([nH]1)-c1cc(ccc1C)C(=O)N1CCC(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C26H27ClN4O/c1-16(2)25-29-23(24(27)30-25)22-14-21(7-4-17(22)3)26(32)31-12-10-20(11-13-31)19-8-5-18(15-28)6-9-19/h4-9,14,16,20H,10-13H2,1-3H3,(H,29,30)
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Conforma Therapeutics Corporation





J Med Chem 49: 5352-62 (2006)


Article DOI: 10.1021/jm051146h
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM244632
PNG
(US10226449, cpd 241 | US9428502, 241)
Show SMILES Cc1ccc(cc1-c1[nH]c(nc1Cl)C1CCOCC1)C(=O)N1CC(C1)c1ccc(cc1)C#N
Show InChI InChI=1S/C26H25ClN4O2/c1-16-2-5-20(26(32)31-14-21(15-31)18-6-3-17(13-28)4-7-18)12-22(16)23-24(27)30-25(29-23)19-8-10-33-11-9-19/h2-7,12,19,21H,8-11,14-15H2,1H3,(H,29,30)
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Conforma Therapeutics Corporation





J Med Chem 49: 5352-62 (2006)


Article DOI: 10.1021/jm051146h
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM244418
PNG
(US10226449, cpd 27 | US9428502, 27)
Show SMILES COCc1nc(Cl)c([nH]1)-c1cc(ccc1C)C(=O)N1CCC(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C25H25ClN4O2/c1-16-3-6-20(13-21(16)23-24(26)29-22(28-23)15-32-2)25(31)30-11-9-19(10-12-30)18-7-4-17(14-27)5-8-18/h3-8,13,19H,9-12,15H2,1-2H3,(H,28,29)
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Conforma Therapeutics Corporation





J Med Chem 49: 5352-62 (2006)


Article DOI: 10.1021/jm051146h
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
Fatty acid synthase


(Homo sapiens (Human))
BDBM244575
PNG
(US10226449, cpd 184 | US9428502, 184)
Show SMILES COC(=O)N1CCC(CC1)c1nc(C)c([nH]1)-c1cc(ccc1C)C(=O)N1CC(C1)c1ccc(cc1)C#N
Show InChI InChI=1S/C29H31N5O3/c1-18-4-7-23(28(35)34-16-24(17-34)21-8-5-20(15-30)6-9-21)14-25(18)26-19(2)31-27(32-26)22-10-12-33(13-11-22)29(36)37-3/h4-9,14,22,24H,10-13,16-17H2,1-3H3,(H,31,32)
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Conforma Therapeutics Corporation





J Med Chem 49: 5352-62 (2006)


Article DOI: 10.1021/jm051146h
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM244743
PNG
(US10226449, cpd 353 | US9428502, 353)
Show SMILES Cc1ccc(cc1-c1[nH]c(CCO)nc1Cl)C(=O)N1CC(C1)c1ccc(cc1)C#N
Show InChI InChI=1S/C23H21ClN4O2/c1-14-2-5-17(10-19(14)21-22(24)27-20(26-21)8-9-29)23(30)28-12-18(13-28)16-6-3-15(11-25)4-7-16/h2-7,10,18,29H,8-9,12-13H2,1H3,(H,26,27)
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n/an/a 9n/an/an/an/an/a4



3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US9428502 (2016)


BindingDB Entry DOI: 10.7270/Q20G3J23
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM244769
PNG
(US10226449, cpd 381 | US9428502, 381)
Show SMILES CO[C@H]1CC[C@@H](CC1)c1nc(c([nH]1)-c1cc(ccc1C)C(=O)N1CC(C1)c1ccc(cc1)C#N)C(F)(F)F |r,wU:5.8,wD:2.1,(-12.26,3.14,;-11.49,1.8,;-9.95,1.8,;-9.18,.47,;-7.64,.47,;-6.87,1.8,;-7.64,3.14,;-9.18,3.14,;-5.33,1.8,;-4.43,3.05,;-2.93,2.6,;-2.96,1.03,;-4.43,.56,;-1.63,.26,;-.29,1.03,;1.04,.26,;1.04,-1.28,;-.29,-2.05,;-1.63,-1.28,;-2.96,-2.05,;2.37,1.03,;2.37,2.57,;3.71,.26,;4.11,-1.22,;5.59,-.83,;5.19,.66,;6.93,-1.6,;6.93,-3.14,;8.26,-3.91,;9.64,-3.16,;9.59,-1.6,;8.26,-.83,;10.98,-3.93,;12.31,-4.7,;-1.68,3.5,;-.44,4.41,;-2.59,4.75,;-.78,2.26,)|
Show InChI InChI=1/C29H29F3N4O2/c1-17-3-6-21(28(37)36-15-22(16-36)19-7-4-18(14-33)5-8-19)13-24(17)25-26(29(30,31)32)35-27(34-25)20-9-11-23(38-2)12-10-20/h3-8,13,20,22-23H,9-12,15-16H2,1-2H3,(H,34,35)/t20-,23-
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n/an/a 9n/an/an/an/an/a4



3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US9428502 (2016)


BindingDB Entry DOI: 10.7270/Q20G3J23
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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n/an/a 9n/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
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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n/an/a 9n/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
Fatty acid synthase


(Homo sapiens (Human))
BDBM244632
PNG
(US10226449, cpd 241 | US9428502, 241)
Show SMILES Cc1ccc(cc1-c1[nH]c(nc1Cl)C1CCOCC1)C(=O)N1CC(C1)c1ccc(cc1)C#N
Show InChI InChI=1S/C26H25ClN4O2/c1-16-2-5-20(26(32)31-14-21(15-31)18-6-3-17(13-28)4-7-18)12-22(16)23-24(27)30-25(29-23)19-8-10-33-11-9-19/h2-7,12,19,21H,8-11,14-15H2,1H3,(H,29,30)
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n/an/a 9n/an/an/an/an/a4



3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US9428502 (2016)


BindingDB Entry DOI: 10.7270/Q20G3J23
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM244575
PNG
(US10226449, cpd 184 | US9428502, 184)
Show SMILES COC(=O)N1CCC(CC1)c1nc(C)c([nH]1)-c1cc(ccc1C)C(=O)N1CC(C1)c1ccc(cc1)C#N
Show InChI InChI=1S/C29H31N5O3/c1-18-4-7-23(28(35)34-16-24(17-34)21-8-5-20(15-30)6-9-21)14-25(18)26-19(2)31-27(32-26)22-10-12-33(13-11-22)29(36)37-3/h4-9,14,22,24H,10-13,16-17H2,1-3H3,(H,31,32)
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n/an/a 9n/an/an/an/an/a4



3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US9428502 (2016)


BindingDB Entry DOI: 10.7270/Q20G3J23
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM244418
PNG
(US10226449, cpd 27 | US9428502, 27)
Show SMILES COCc1nc(Cl)c([nH]1)-c1cc(ccc1C)C(=O)N1CCC(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C25H25ClN4O2/c1-16-3-6-20(13-21(16)23-24(26)29-22(28-23)15-32-2)25(31)30-11-9-19(10-12-30)18-7-4-17(14-27)5-8-18/h3-8,13,19H,9-12,15H2,1-2H3,(H,28,29)
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n/an/a 9n/an/an/an/an/a4



3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US9428502 (2016)


BindingDB Entry DOI: 10.7270/Q20G3J23
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM244436
PNG
(US10226449, cpd 45 | US9428502, 45)
Show SMILES CC(C)c1nc(Cl)c([nH]1)-c1cc(ccc1C)C(=O)N1CC(C1)c1ccc(cc1)C#N
Show InChI InChI=1S/C24H23ClN4O/c1-14(2)23-27-21(22(25)28-23)20-10-18(7-4-15(20)3)24(30)29-12-19(13-29)17-8-5-16(11-26)6-9-17/h4-10,14,19H,12-13H2,1-3H3,(H,27,28)
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n/an/a 9n/an/an/an/an/a4



3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US9428502 (2016)


BindingDB Entry DOI: 10.7270/Q20G3J23
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM244439
PNG
(US10226449, cpd 48 | US9428502, 48)
Show SMILES Cc1ccc(cc1-c1[nH]c(nc1Cl)C1CC1)C(=O)N1CCC(F)(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C26H24ClFN4O/c1-16-2-5-19(14-21(16)22-23(27)31-24(30-22)18-6-7-18)25(33)32-12-10-26(28,11-13-32)20-8-3-17(15-29)4-9-20/h2-5,8-9,14,18H,6-7,10-13H2,1H3,(H,30,31)
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n/an/a 9n/an/an/an/an/a4



3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US9428502 (2016)


BindingDB Entry DOI: 10.7270/Q20G3J23
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM244440
PNG
(US10226449, cpd 49 | US9428502, 49)
Show SMILES CC(C)c1nc(Cl)c([nH]1)-c1cc(ccc1C)C(=O)N1CCC(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C26H27ClN4O/c1-16(2)25-29-23(24(27)30-25)22-14-21(7-4-17(22)3)26(32)31-12-10-20(11-13-31)19-8-5-18(15-28)6-9-19/h4-9,14,16,20H,10-13H2,1-3H3,(H,29,30)
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n/an/a 9n/an/an/an/an/a4



3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US9428502 (2016)


BindingDB Entry DOI: 10.7270/Q20G3J23
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
Fatty acid synthase


(Homo sapiens (Human))
BDBM244769
PNG
(US10226449, cpd 381 | US9428502, 381)
Show SMILES CO[C@H]1CC[C@@H](CC1)c1nc(c([nH]1)-c1cc(ccc1C)C(=O)N1CC(C1)c1ccc(cc1)C#N)C(F)(F)F |r,wU:5.8,wD:2.1,(-12.26,3.14,;-11.49,1.8,;-9.95,1.8,;-9.18,.47,;-7.64,.47,;-6.87,1.8,;-7.64,3.14,;-9.18,3.14,;-5.33,1.8,;-4.43,3.05,;-2.93,2.6,;-2.96,1.03,;-4.43,.56,;-1.63,.26,;-.29,1.03,;1.04,.26,;1.04,-1.28,;-.29,-2.05,;-1.63,-1.28,;-2.96,-2.05,;2.37,1.03,;2.37,2.57,;3.71,.26,;4.11,-1.22,;5.59,-.83,;5.19,.66,;6.93,-1.6,;6.93,-3.14,;8.26,-3.91,;9.64,-3.16,;9.59,-1.6,;8.26,-.83,;10.98,-3.93,;12.31,-4.7,;-1.68,3.5,;-.44,4.41,;-2.59,4.75,;-.78,2.26,)|
Show InChI InChI=1/C29H29F3N4O2/c1-17-3-6-21(28(37)36-15-22(16-36)19-7-4-18(14-33)5-8-19)13-24(17)25-26(29(30,31)32)35-27(34-25)20-9-11-23(38-2)12-10-20/h3-8,13,20,22-23H,9-12,15-16H2,1-2H3,(H,34,35)/t20-,23-
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n/an/a 9n/an/an/an/an/an/a



Conforma Therapeutics Corporation





J Med Chem 49: 5352-62 (2006)


Article DOI: 10.1021/jm051146h
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM244722
PNG
(US10226449, cpd 332 | US9428502, 332)
Show SMILES Cc1nc([nH]c1-c1cc(ccc1C)C(=O)N1CC(C1)c1ccc(cc1)C#N)C1CCC(O)CC1 |(-2.01,4.01,;-3.35,3.24,;-4.81,3.72,;-5.72,2.47,;-4.81,1.22,;-3.35,1.7,;-2.01,.93,;-.68,1.7,;.65,.93,;.65,-.61,;-.68,-1.38,;-2.01,-.61,;-3.35,-1.38,;1.99,1.7,;1.99,3.24,;3.32,.93,;3.72,-.56,;5.21,-.16,;4.81,1.33,;6.54,-.93,;6.54,-2.47,;7.88,-3.24,;9.26,-2.5,;9.21,-.93,;7.88,-.16,;10.59,-3.27,;11.92,-4.04,;-7.26,2.47,;-8.03,3.8,;-9.57,3.8,;-10.34,2.47,;-11.88,2.47,;-9.57,1.14,;-8.03,1.14,)|
Show InChI InChI=1S/C28H30N4O2/c1-17-3-6-22(28(34)32-15-23(16-32)20-7-4-19(14-29)5-8-20)13-25(17)26-18(2)30-27(31-26)21-9-11-24(33)12-10-21/h3-8,13,21,23-24,33H,9-12,15-16H2,1-2H3,(H,30,31)
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n/an/a 10n/an/an/an/an/an/a



Conforma Therapeutics Corporation





J Med Chem 49: 5352-62 (2006)


Article DOI: 10.1021/jm051146h
More data for this
Ligand-Target Pair
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