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Compile Data Set for Download or QSAR

Found 1888 hits with Last Name = 'xue' and Initial = 'x'   
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
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50402386
PNG
(CHEMBL2207747)
Show SMILES CC(=O)NC1CC2CCC(C1)N2CCc1ccc(Oc2nc3ncccc3s2)cc1 |TLB:3:4:11:7.8,THB:12:11:4.5.10:7.8|
Show InChI InChI=1S/C23H26N4O2S/c1-15(28)25-17-13-18-6-7-19(14-17)27(18)12-10-16-4-8-20(9-5-16)29-23-26-22-21(30-23)3-2-11-24-22/h2-5,8-9,11,17-19H,6-7,10,12-14H2,1H3,(H,25,28)
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n/an/a 0.300n/an/an/an/an/an/a



Janssen Research& Development LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior...


Bioorg Med Chem Lett 22: 7504-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.036
BindingDB Entry DOI: 10.7270/Q2ZG6TDQ
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50402382
PNG
(CHEMBL2207751)
Show SMILES CC(=O)NC1CC2CCC(C1)N2Cc1ccc(Oc2nc3ncccc3s2)cc1 |TLB:3:4:11:7.8|
Show InChI InChI=1S/C22H24N4O2S/c1-14(27)24-16-11-17-6-7-18(12-16)26(17)13-15-4-8-19(9-5-15)28-22-25-21-20(29-22)3-2-10-23-21/h2-5,8-10,16-18H,6-7,11-13H2,1H3,(H,24,27)
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Janssen Research& Development LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior...


Bioorg Med Chem Lett 22: 7504-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.036
BindingDB Entry DOI: 10.7270/Q2ZG6TDQ
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50425166
PNG
(CHEMBL2313573)
Show SMILES CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1coc2cc(Oc3nc4ncccc4s3)ccc12 |r,THB:12:11:10.4.5:7.8|
Show InChI InChI=1S/C24H24N4O3S/c1-14(29)26-16-9-17-4-5-18(10-16)28(17)12-15-13-30-21-11-19(6-7-20(15)21)31-24-27-23-22(32-24)3-2-8-25-23/h2-3,6-8,11,13,16-18H,4-5,9-10,12H2,1H3,(H,26,29)/t16-,17+,18-
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Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285736
PNG
(US10080744, Example 3/4)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(Cl)c1Cl)C(F)(F)F |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339271
PNG
(US10201546, Example 134b)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CC(C)C)[C@@](O)(c1cnnn1C)c1cnc(C)n1C |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM25933
PNG
(N-(2-aminoethyl)-12-methyl-4-(1H-pyrrol-2-yl)-3-th...)
Show SMILES Cc1cnc2c(NCCN)nc3cc(sc3n12)-c1ccc[nH]1
Show InChI InChI=1S/C15H16N6S/c1-9-8-19-14-13(18-6-4-16)20-11-7-12(10-3-2-5-17-10)22-15(11)21(9)14/h2-3,5,7-8,17H,4,6,16H2,1H3,(H,18,20)
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate


Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285758
PNG
(US10080744, Example 3/25 | US10080744, Example 4/1)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1F)C(F)(F)F |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285762
PNG
(US10080744, Example 3/29)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CC(C)(C)C2)-c2nnc(CC(C)(C)C(O)=O)o2)c(Cl)c1Cl)C(F)(F)F |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285753
PNG
(US10080744, Example 3/20)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)-c2nnc(CC(C)(C)OC=O)o2)c2ccccc12)C(F)(F)F |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50402403
PNG
(CHEMBL2207730)
Show SMILES C(N1CCCCC1)c1ccc(Oc2nc3ncccc3s2)cc1
Show InChI InChI=1S/C18H19N3OS/c1-2-11-21(12-3-1)13-14-6-8-15(9-7-14)22-18-20-17-16(23-18)5-4-10-19-17/h4-10H,1-3,11-13H2
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Janssen Research& Development LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior...


Bioorg Med Chem Lett 22: 7504-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.036
BindingDB Entry DOI: 10.7270/Q2ZG6TDQ
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50402391
PNG
(CHEMBL2207742)
Show SMILES C(Cc1ccc(Oc2nc3ncccc3s2)cc1)N1CCCCC1
Show InChI InChI=1S/C19H21N3OS/c1-2-12-22(13-3-1)14-10-15-6-8-16(9-7-15)23-19-21-18-17(24-19)5-4-11-20-18/h4-9,11H,1-3,10,12-14H2
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Janssen Research& Development LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior...


Bioorg Med Chem Lett 22: 7504-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.036
BindingDB Entry DOI: 10.7270/Q2ZG6TDQ
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50402384
PNG
(CHEMBL2207749)
Show SMILES CC(=O)N1CC2CN(Cc3ccc(Oc4nc5ncccc5s4)cc3)CC2C1
Show InChI InChI=1S/C21H22N4O2S/c1-14(26)25-12-16-10-24(11-17(16)13-25)9-15-4-6-18(7-5-15)27-21-23-20-19(28-21)3-2-8-22-20/h2-8,16-17H,9-13H2,1H3
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Janssen Research& Development LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior...


Bioorg Med Chem Lett 22: 7504-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.036
BindingDB Entry DOI: 10.7270/Q2ZG6TDQ
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50425168
PNG
(CHEMBL2313571)
Show SMILES O=C1CCCN1C1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1
Show InChI InChI=1S/C24H24N4O3S/c29-22-4-2-10-28(22)17-7-11-27(12-8-17)14-16-15-30-20-13-18(5-6-19(16)20)31-24-26-23-21(32-24)3-1-9-25-23/h1,3,5-6,9,13,15,17H,2,4,7-8,10-12,14H2
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Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM25960
PNG
(amino-N-({3-[12-methyl-8-(methylamino)-3-thia-1,7,...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CNS(N)(=O)=O)c1
Show InChI InChI=1S/C17H18N6O2S2/c1-10-8-20-16-15(19-2)22-13-7-14(26-17(13)23(10)16)12-5-3-4-11(6-12)9-21-27(18,24)25/h3-8,21H,9H2,1-2H3,(H,19,22)(H2,18,24,25)
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate


Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50149846
PNG
(2''-Amino-6''-(2-cyclopropylmethoxy-6-hydroxy-phen...)
Show SMILES Nc1nc(cc(C2CCCNC2)c1C#N)-c1c(O)cccc1OCC1CC1
Show InChI InChI=1S/C21H24N4O2/c22-10-16-15(14-3-2-8-24-11-14)9-17(25-21(16)23)20-18(26)4-1-5-19(20)27-12-13-6-7-13/h1,4-5,9,13-14,24,26H,2-3,6-8,11-12H2,(H2,23,25)
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate


Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339272
PNG
(US10201546, Example 134c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1CC(C)C)[C@](O)(c1cnnn1C)c1cnc(C)n1C |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285799
PNG
(US10080744, Example 11/10)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2(CCC2)OC)-c2noc(CC(C)(C)OC=O)n2)c(Cl)c1Cl)C(F)(F)F |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285771
PNG
(US10080744, Example 3/38)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1F)C(F)(F)F |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285802
PNG
(US10080744, Example 12/1)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CN2CCCC(F)(F)C2)-c2noc(CC(C)(C)OC=O)n2)c(Cl)c1Cl)C(F)(F)F |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285733
PNG
(US10080744, Example 3/1)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c2ccccc12
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285789
PNG
(US10080744, Example 11)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCC2)-c2noc(CC(C)(C)OC=O)n2)c(Cl)c1Cl)C(F)(F)F |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285763
PNG
(US10080744, Example 3/30)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CC(F)(F)C2)-c2nnc(CC(C)(C)C(O)=O)o2)c(Cl)c1Cl)C(F)(F)F |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285759
PNG
(US10080744, Example 3/26)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1F)C(F)(F)F |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50425170
PNG
(CHEMBL2313569)
Show SMILES CC(=O)NC1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1
Show InChI InChI=1S/C22H22N4O3S/c1-14(27)24-16-6-9-26(10-7-16)12-15-13-28-19-11-17(4-5-18(15)19)29-22-25-21-20(30-22)3-2-8-23-21/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H,24,27)
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Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50149839
PNG
(2''-Amino-6''-(2-cyclobutylmethoxy-6-hydroxy-pheny...)
Show SMILES Nc1nc(cc(C2CCCNC2)c1C#N)-c1c(O)cccc1OCC1CCC1
Show InChI InChI=1S/C22H26N4O2/c23-11-17-16(15-6-3-9-25-12-15)10-18(26-22(17)24)21-19(27)7-2-8-20(21)28-13-14-4-1-5-14/h2,7-8,10,14-15,25,27H,1,3-6,9,12-13H2,(H2,24,26)
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate


Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM24206
PNG
(2-{4-[2-(azepan-1-yl)ethoxy]phenoxy}-1,3-benzoxazo...)
Show SMILES C(CN1CCCCCC1)Oc1ccc(Oc2nc3ccccc3o2)cc1
Show InChI InChI=1S/C21H24N2O3/c1-2-6-14-23(13-5-1)15-16-24-17-9-11-18(12-10-17)25-21-22-19-7-3-4-8-20(19)26-21/h3-4,7-12H,1-2,5-6,13-16H2
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n/an/a 4n/an/an/an/a7.422



Johnson & Johnson Pharmaceutical



Assay Description
Recombinant human LTA4H was incubated with various concentrations of test compound for 10 min at room temperature in assay buffer, and the substrate,...


J Med Chem 51: 4150-69 (2008)


Article DOI: 10.1021/jm701575k
BindingDB Entry DOI: 10.7270/Q2GB22CX
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50402392
PNG
(CHEMBL2207741)
Show SMILES CC(=O)NC1CC2CCC(C1)N2CCOc1ccc(Oc2nc3ncccc3s2)cc1 |TLB:3:4:11:7.8|
Show InChI InChI=1S/C23H26N4O3S/c1-15(28)25-16-13-17-4-5-18(14-16)27(17)11-12-29-19-6-8-20(9-7-19)30-23-26-22-21(31-23)3-2-10-24-22/h2-3,6-10,16-18H,4-5,11-14H2,1H3,(H,25,28)
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Janssen Research& Development LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior...


Bioorg Med Chem Lett 22: 7504-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.036
BindingDB Entry DOI: 10.7270/Q2ZG6TDQ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285811
PNG
(US10080744, Example 15)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCC2)-c2cccc(CC(C)(C)OC=O)c2)c(Cl)c1Cl)C(F)(F)F |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285798
PNG
(US10080744, Example 11/9)
Show SMILES C[C@H](NC(=O)c1cc(cc(c1)C1(C)CC1)-c1sc(nc1CC1CCCCC1)-c1noc(CC(C)(C)OC=O)n1)C(F)(F)F |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285800
PNG
(US10080744, Example 11/11)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCC2)-c2noc(CC(C)(C)C(O)=O)n2)c(C(F)F)c1Cl)C(F)(F)F |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285742
PNG
(US10080744, Example 3/9)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCC2)-c2nnc(CC(C)(C)OC=O)o2)c(Cl)c1Cl)C(F)(F)F |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285795
PNG
(US10080744, Example 11/6)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCC2)-c2noc(CC(C)(C)OC=O)n2)c(C(F)F)c1F)C(F)(F)F |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339171
PNG
(US10201546, Example 85c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OC(C)C)[C@@](O)(c1cnnn1C)c1sc(C)nc1C |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10201546 (2019)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285774
PNG
(US10080744, Example 3/41)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(F)c1C(F)F)C(F)(F)F |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285769
PNG
(US10080744, Example 3/36)
Show SMILES CC(C)(C)c1cc(cc(c1)C(O)(C(F)(F)F)C(F)(F)F)-c1sc(nc1CC1CCC1)-c1nnc(CC(C)(C)C(O)=O)o1
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50425151
PNG
(CHEMBL2313563)
Show SMILES C(N1CCCCC1)c1coc2cc(Oc3nc4ncccc4s3)ccc12
Show InChI InChI=1S/C20H19N3O2S/c1-2-9-23(10-3-1)12-14-13-24-17-11-15(6-7-16(14)17)25-20-22-19-18(26-20)5-4-8-21-19/h4-8,11,13H,1-3,9-10,12H2
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Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 23: 811-5 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.074
BindingDB Entry DOI: 10.7270/Q27H1KW1
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285803
PNG
(US10080744, Example 12/2)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CN2CC(F)(F)C[C@@H]2C)-c2noc(CC(C)(C)OC=O)n2)c(Cl)c1Cl)C(F)(F)F |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285812
PNG
(US10080744, Example 16)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCC2)-c2cccc(CC(C)(C)OC=O)n2)c2ccncc12)C(F)(F)F |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285779
PNG
(US10080744, Example 4/2)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CC(F)(F)C2)-c2nnc(CC(C)(C)C(O)=O)o2)c2ccccc12)C(F)(F)F |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM28569
PNG
(N-({3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-...)
Show SMILES CNc1nc2sc(nc2c2n(C)cnc12)-c1cccc(CNS(C)(=O)=O)c1
Show InChI InChI=1S/C17H18N6O2S2/c1-18-15-12-14(23(2)9-19-12)13-17(22-15)26-16(21-13)11-6-4-5-10(7-11)8-20-27(3,24)25/h4-7,9,20H,8H2,1-3H3,(H,18,22)
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate


Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50402383
PNG
(CHEMBL2207750)
Show SMILES CC(=O)N1CC2CC1CN2Cc1ccc(Oc2nc3ncccc3s2)cc1 |THB:10:9:6:4.3,1:3:8.9:6|
Show InChI InChI=1S/C20H20N4O2S/c1-13(25)24-12-15-9-16(24)11-23(15)10-14-4-6-17(7-5-14)26-20-22-19-18(27-20)3-2-8-21-19/h2-8,15-16H,9-12H2,1H3
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Janssen Research& Development LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior...


Bioorg Med Chem Lett 22: 7504-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.036
BindingDB Entry DOI: 10.7270/Q2ZG6TDQ
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50149833
PNG
(2''-Amino-6''-(2-hydroxy-6-isobutoxy-phenyl)-1,2,3...)
Show SMILES CC(C)COc1cccc(O)c1-c1cc(C2CCCNC2)c(C#N)c(N)n1
Show InChI InChI=1S/C21H26N4O2/c1-13(2)12-27-19-7-3-6-18(26)20(19)17-9-15(14-5-4-8-24-11-14)16(10-22)21(23)25-17/h3,6-7,9,13-14,24,26H,4-5,8,11-12H2,1-2H3,(H2,23,25)
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate


Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50149832
PNG
(2''-Amino-6''-(2-hydroxy-6-propoxy-phenyl)-1,2,3,4...)
Show SMILES CCCOc1cccc(O)c1-c1cc(C2CCCNC2)c(C#N)c(N)n1
Show InChI InChI=1S/C20H24N4O2/c1-2-9-26-18-7-3-6-17(25)19(18)16-10-14(13-5-4-8-23-12-13)15(11-21)20(22)24-16/h3,6-7,10,13,23,25H,2,4-5,8-9,12H2,1H3,(H2,22,24)
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate


Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285735
PNG
(US10080744, Example 3/3)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c2ccccc12)C(F)(F)F |r|
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Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50402385
PNG
(CHEMBL2207748)
Show SMILES O=C1CCCN1C1CCN(Cc2ccc(Oc3nc4ncccc4s3)cc2)CC1
Show InChI InChI=1S/C22H24N4O2S/c27-20-4-2-12-26(20)17-9-13-25(14-10-17)15-16-5-7-18(8-6-16)28-22-24-21-19(29-22)3-1-11-23-21/h1,3,5-8,11,17H,2,4,9-10,12-15H2
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Janssen Research& Development LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior...


Bioorg Med Chem Lett 22: 7504-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.036
BindingDB Entry DOI: 10.7270/Q2ZG6TDQ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285781
PNG
(US10080744, Example 6)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CN2CCCC(F)(F)C2)-c2nnc(o2)C(C)(C)O)c(Cl)c1Cl)C(F)(F)F |r|
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n/an/a 6n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent




US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM28545
PNG
(N,12-dimethyl-4-phenyl-5-thia-3,7,10,12-tetraazatr...)
Show SMILES CNc1nc2sc(nc2c2n(C)cnc12)-c1ccccc1
Show InChI InChI=1S/C15H13N5S/c1-16-13-10-12(20(2)8-17-10)11-15(19-13)21-14(18-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,19)
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate


Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50149838
PNG
(2''-Amino-6''-(2-hydroxy-6-pentyloxy-phenyl)-1,2,3...)
Show SMILES CCCCCOc1cccc(O)c1-c1cc(C2CCCNC2)c(C#N)c(N)n1
Show InChI InChI=1S/C22H28N4O2/c1-2-3-4-11-28-20-9-5-8-19(27)21(20)18-12-16(15-7-6-10-25-14-15)17(13-23)22(24)26-18/h5,8-9,12,15,25,27H,2-4,6-7,10-11,14H2,1H3,(H2,24,26)
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human IKKbeta using GST-IkappaBalpha as substrate


Eur J Med Chem 63: 269-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.045
BindingDB Entry DOI: 10.7270/Q2XG9SHG
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM24216
PNG
(1-{2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl}-4-p...)
Show SMILES OC1(CCN(CCOc2ccc(Oc3nc4ccccc4o3)cc2)CC1)c1ccccc1
Show InChI InChI=1S/C26H26N2O4/c29-26(20-6-2-1-3-7-20)14-16-28(17-15-26)18-19-30-21-10-12-22(13-11-21)31-25-27-23-8-4-5-9-24(23)32-25/h1-13,29H,14-19H2
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n/an/a 6n/an/an/an/a7.422



Johnson & Johnson Pharmaceutical



Assay Description
Recombinant human LTA4H was incubated with various concentrations of test compound for 10 min at room temperature in assay buffer, and the substrate,...


J Med Chem 51: 4150-69 (2008)


Article DOI: 10.1021/jm701575k
BindingDB Entry DOI: 10.7270/Q2GB22CX
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50402388
PNG
(CHEMBL2207745)
Show SMILES CC(=O)N1CC2CN(CCc3ccc(Oc4nc5ncccc5s4)cc3)CC2C1
Show InChI InChI=1S/C22H24N4O2S/c1-15(27)26-13-17-11-25(12-18(17)14-26)10-8-16-4-6-19(7-5-16)28-22-24-21-20(29-22)3-2-9-23-21/h2-7,9,17-18H,8,10-14H2,1H3
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n/an/a 6n/an/an/an/an/an/a



Janssen Research& Development LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior...


Bioorg Med Chem Lett 22: 7504-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.036
BindingDB Entry DOI: 10.7270/Q2ZG6TDQ
More data for this
Ligand-Target Pair
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