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Compile Data Set for Download or QSAR

Found 1924 hits with Last Name = 'maclean' and Initial = 'jk'   
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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50130661
PNG
(CHEMBL3634510 | US10329294, Example 162)
Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCCNC4)nc23)c(n1)C(F)F
Show InChI InChI=1/C18H22F2N8O/c1-27-10-13(15(26-27)16(19)20)24-18(29)12-9-22-28-7-5-14(25-17(12)28)23-11-4-2-3-6-21-8-11/h5,7,9-11,16,21H,2-4,6,8H2,1H3,(H,23,25)(H,24,29)/t11-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50130681
PNG
(CHEMBL3634383)
Show SMILES Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)F
Show InChI InChI=1/C18H21F2N7OS/c1-27-7-12(15(26-27)16(19)20)24-17(28)9-8-29-18-14(9)25-13(6-22-18)23-11-5-3-2-4-10(11)21/h6-8,10-11,16H,2-5,21H2,1H3,(H,23,25)(H,24,28)/t10-,11+/s2
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50095475
PNG
(CHEMBL3590479)
Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)F
Show InChI InChI=1/C18H22F2N8O/c1-27-9-13(15(26-27)16(19)20)24-18(29)10-8-22-28-7-6-14(25-17(10)28)23-12-5-3-2-4-11(12)21/h6-9,11-12,16H,2-5,21H2,1H3,(H,23,25)(H,24,29)/t11-,12+/s2
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n/an/a 0.200n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader


ACS Med Chem Lett 6: 683-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00107
BindingDB Entry DOI: 10.7270/Q2QF8VNH
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50095475
PNG
(CHEMBL3590479)
Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)F
Show InChI InChI=1/C18H22F2N8O/c1-27-9-13(15(26-27)16(19)20)24-18(29)10-8-22-28-7-6-14(25-17(10)28)23-12-5-3-2-4-11(12)21/h6-9,11-12,16H,2-5,21H2,1H3,(H,23,25)(H,24,29)/t11-,12+/s2
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50130668
PNG
(CHEMBL3634613)
Show SMILES Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(Cl)n1
Show InChI InChI=1/C17H20ClN7OS/c1-25-7-12(15(18)24-25)22-16(26)9-8-27-17-14(9)23-13(6-20-17)21-11-5-3-2-4-10(11)19/h6-8,10-11H,2-5,19H2,1H3,(H,21,23)(H,22,26)/t10-,11+/s2
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50095470
PNG
(CHEMBL3590474 | US10155765, Example 9)
Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(N)=O
Show InChI InChI=1/C18H23N9O2/c1-26-9-13(15(25-26)16(20)28)23-18(29)10-8-21-27-7-6-14(24-17(10)27)22-12-5-3-2-4-11(12)19/h6-9,11-12H,2-5,19H2,1H3,(H2,20,28)(H,22,24)(H,23,29)/t11-,12+/s2
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader


ACS Med Chem Lett 6: 683-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00107
BindingDB Entry DOI: 10.7270/Q2QF8VNH
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50095474
PNG
(CHEMBL3590478 | US10329294, Example 2)
Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)(F)F
Show InChI InChI=1/C18H21F3N8O/c1-28-9-13(15(27-28)18(19,20)21)25-17(30)10-8-23-29-7-6-14(26-16(10)29)24-12-5-3-2-4-11(12)22/h6-9,11-12H,2-5,22H2,1H3,(H,24,26)(H,25,30)/t11-,12+/s2
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader


ACS Med Chem Lett 6: 683-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00107
BindingDB Entry DOI: 10.7270/Q2QF8VNH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50095474
PNG
(CHEMBL3590478 | US10329294, Example 2)
Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)(F)F
Show InChI InChI=1/C18H21F3N8O/c1-28-9-13(15(27-28)18(19,20)21)25-17(30)10-8-23-29-7-6-14(26-16(10)29)24-12-5-3-2-4-11(12)22/h6-9,11-12H,2-5,22H2,1H3,(H,24,26)(H,25,30)/t11-,12+/s2
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50130674
PNG
(CHEMBL3634616)
Show SMILES Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C#N
Show InChI InChI=1/C18H20N8OS/c1-26-8-14(13(6-19)25-26)23-17(27)10-9-28-18-16(10)24-15(7-21-18)22-12-5-3-2-4-11(12)20/h7-9,11-12H,2-5,20H2,1H3,(H,22,24)(H,23,27)/t11-,12+/s2
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50130660
PNG
(CHEMBL3634509 | US10040802, Example 32)
Show SMILES Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCNC4)nc23)c(n1)C(F)F
Show InChI InChI=1/C17H19F2N7OS/c1-26-7-11(14(25-26)15(18)19)23-16(27)10-8-28-17-13(10)24-12(6-21-17)22-9-3-2-4-20-5-9/h6-9,15,20H,2-5H2,1H3,(H,22,24)(H,23,27)/t9-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM394067
PNG
(5-(4-{[trans-4-(4,4- difluoropiperidin-1- yl)cyclo...)
Show SMILES Oc1cncc(c1)-c1ccc2ncnc(N[C@H]3CC[C@@H](CC3)N3CCC(F)(F)CC3)c2c1
Show InChI InChI=1S/C24H27F2N5O/c25-24(26)7-9-31(10-8-24)19-4-2-18(3-5-19)30-23-21-12-16(1-6-22(21)28-15-29-23)17-11-20(32)14-27-13-17/h1,6,11-15,18-19,32H,2-5,7-10H2,(H,28,29,30)/t18-,19-
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n/an/a<0.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosp...


US Patent US9969749 (2018)

More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM394051
PNG
(US9969749, Example 5-1)
Show SMILES Oc1cc(cnc1F)-c1ccc2ncnc(N[C@H]3CC[C@@H](CC3)N3CCC(F)(F)CC3)c2c1
Show InChI InChI=1S/C24H26F3N5O/c25-22-21(33)12-16(13-28-22)15-1-6-20-19(11-15)23(30-14-29-20)31-17-2-4-18(5-3-17)32-9-7-24(26,27)8-10-32/h1,6,11-14,17-18,33H,2-5,7-10H2,(H,29,30,31)/t17-,18-
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n/an/a<0.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosp...


US Patent US9969749 (2018)

More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50130664
PNG
(CHEMBL3634512 | US10329294, Example 149)
Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(Cl)n1
Show InChI InChI=1/C17H21ClN8O/c1-25-9-13(15(18)24-25)22-17(27)10-8-20-26-7-6-14(23-16(10)26)21-12-5-3-2-4-11(12)19/h6-9,11-12H,2-5,19H2,1H3,(H,21,23)(H,22,27)/t11-,12+/s2
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n/an/a<0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM394068
PNG
(5-(4-{[trans-4-(4- fluoropiperidin-1- yl)cyclohexy...)
Show SMILES Oc1cncc(c1)-c1ccc2ncnc(N[C@H]3CC[C@@H](CC3)N3CCC(F)CC3)c2c1
Show InChI InChI=1S/C24H28FN5O/c25-18-7-9-30(10-8-18)20-4-2-19(3-5-20)29-24-22-12-16(1-6-23(22)27-15-28-24)17-11-21(31)14-26-13-17/h1,6,11-15,18-20,31H,2-5,7-10H2,(H,27,28,29)/t19-,20-
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosp...


US Patent US9969749 (2018)

More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50095534
PNG
(CHEMBL3590516 | US10329294, Example 252)
Show SMILES Cn1cc(NC(=O)c2cnn3ccc(nc23)N2C[C@H](N)C[C@@H](F)C2)c(n1)C(F)(F)F
Show InChI InChI=1/C17H18F4N8O/c1-27-8-12(14(26-27)17(19,20)21)24-16(30)11-5-23-29-3-2-13(25-15(11)29)28-6-9(18)4-10(22)7-28/h2-3,5,8-10H,4,6-7,22H2,1H3,(H,24,30)/t9-,10-/s2
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Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader


ACS Med Chem Lett 6: 683-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00107
BindingDB Entry DOI: 10.7270/Q2QF8VNH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM359544
PNG
(4-{(6R or S)-1-({2- chloro-6-[1- (difluoromethyl)c...)
Show SMILES COC1CN(C1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)F
Show InChI InChI=1/C30H27ClF3N3O5/c1-42-17-13-36(14-17)26(38)15-5-8-19-23(12-15)37(35-25(19)18-7-6-16(28(40)41)11-22(18)32)27(39)24-20(3-2-4-21(24)31)30(9-10-30)29(33)34/h2-4,6-7,11,15,17,29H,5,8-10,12-14H2,1H3,(H,40,41)
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n/an/a 0.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM394063
PNG
(2-fluoro-5-(4-{[trans-4- (4-fluoropiperidin-1- yl)...)
Show SMILES Oc1cc(cnc1F)-c1ccc2ncnc(N[C@H]3CC[C@@H](CC3)N3CCC(F)CC3)c2c1
Show InChI InChI=1S/C24H27F2N5O/c25-17-7-9-31(10-8-17)19-4-2-18(3-5-19)30-24-20-11-15(1-6-21(20)28-14-29-24)16-12-22(32)23(26)27-13-16/h1,6,11-14,17-19,32H,2-5,7-10H2,(H,28,29,30)/t18-,19-
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n/an/a<0.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosp...


US Patent US9969749 (2018)

More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50130689
PNG
(CHEMBL3634506 | US10329294, Example 91)
Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCNC4)nc23)c(n1)C(F)F
Show InChI InChI=1/C17H20F2N8O/c1-26-9-12(14(25-26)15(18)19)23-17(28)11-8-21-27-6-4-13(24-16(11)27)22-10-3-2-5-20-7-10/h4,6,8-10,15,20H,2-3,5,7H2,1H3,(H,22,24)(H,23,28)/t10-/s2
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n/an/a<0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50130684
PNG
(CHEMBL3634502 | US10329294, Example 9)
Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCNC4)nc23)c(n1)C(F)(F)F
Show InChI InChI=1/C17H19F3N8O/c1-27-9-12(14(26-27)17(18,19)20)24-16(29)11-8-22-28-6-4-13(25-15(11)28)23-10-3-2-5-21-7-10/h4,6,8-10,21H,2-3,5,7H2,1H3,(H,23,25)(H,24,29)/t10-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50130679
PNG
(CHEMBL3634381)
Show SMILES Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(n1)C(F)F
Show InChI InChI=1/C18H22F2N8O/c1-27-9-13(15(25-27)16(19)20)23-17(29)14-7-6-10-8-22-18(26-28(10)14)24-12-5-3-2-4-11(12)21/h6-9,11-12,16H,2-5,21H2,1H3,(H,23,29)(H,24,26)/t11-,12+/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM393974
PNG
(5-(4-{[trans-4- (morpholin-4- yl)cyclohexyl]amino}...)
Show SMILES Oc1cncc(c1)-c1ccc2ncnc(N[C@H]3CC[C@@H](CC3)N3CCOCC3)c2c1
Show InChI InChI=1S/C23H27N5O2/c29-20-11-17(13-24-14-20)16-1-6-22-21(12-16)23(26-15-25-22)27-18-2-4-19(5-3-18)28-7-9-30-10-8-28/h1,6,11-15,18-19,29H,2-5,7-10H2,(H,25,26,27)/t18-,19-
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosp...


US Patent US9969749 (2018)

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


(Homo sapiens (Human))
BDBM359566
PNG
((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...)
Show SMILES Cn1ncc2CN(Cc12)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F
Show InChI InChI=1/C32H26ClF4N5O4/c1-40-25-15-41(14-18(25)13-38-40)28(43)16-5-8-20-24(12-16)42(39-27(20)19-7-6-17(30(45)46)11-23(19)34)29(44)26-21(3-2-4-22(26)33)31(9-10-31)32(35,36)37/h2-4,6-7,11,13,16H,5,8-10,12,14-15H2,1H3,(H,45,46)
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM394042
PNG
(2-fluoro-5-(4-{[trans-4- (morpholin-4- yl)cyclohex...)
Show SMILES Oc1cc(cnc1F)-c1ccc2ncnc(N[C@H]3CC[C@@H](CC3)N3CCOCC3)c2c1
Show InChI InChI=1S/C23H26FN5O2/c24-22-21(30)12-16(13-25-22)15-1-6-20-19(11-15)23(27-14-26-20)28-17-2-4-18(5-3-17)29-7-9-31-10-8-29/h1,6,11-14,17-18,30H,2-5,7-10H2,(H,26,27,28)/t17-,18-
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosp...


US Patent US9969749 (2018)

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


(Homo sapiens (Human))
BDBM359568
PNG
((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...)
Show SMILES Cn1cc2CN(CCc2n1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F
Show InChI InChI=1/C33H28ClF4N5O4/c1-41-15-19-16-42(12-9-25(19)39-41)29(44)17-5-8-21-26(14-17)43(40-28(21)20-7-6-18(31(46)47)13-24(20)35)30(45)27-22(3-2-4-23(27)34)32(10-11-32)33(36,37)38/h2-4,6-7,13,15,17H,5,8-12,14,16H2,1H3,(H,46,47)
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM359569
PNG
((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3CC(CCc23)C(=O)N2CCn3ncnc3C2)c(F)c1
Show InChI InChI=1/C31H25ClF4N6O4/c32-21-3-1-2-20(30(8-9-30)31(34,35)36)25(21)28(44)42-23-13-16(27(43)40-10-11-41-24(14-40)37-15-38-41)4-7-19(23)26(39-42)18-6-5-17(29(45)46)12-22(18)33/h1-3,5-6,12,15-16H,4,7-11,13-14H2,(H,45,46)
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM394054
PNG
(5-[4-({trans-4-[(2- methoxyethyl)amino]cyclo- hexy...)
Show SMILES COCCN[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)-c1cncc(O)c1
Show InChI InChI=1S/C22H27N5O2/c1-29-9-8-24-17-3-5-18(6-4-17)27-22-20-11-15(2-7-21(20)25-14-26-22)16-10-19(28)13-23-12-16/h2,7,10-14,17-18,24,28H,3-6,8-9H2,1H3,(H,25,26,27)/t17-,18-
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosp...


US Patent US9969749 (2018)

More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM394056
PNG
(5-[4-({trans-4-[(2R,6S)- 2,6-dimethylmorpholin-4- ...)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)-c1cncc(O)c1
Show InChI InChI=1S/C25H31N5O2/c1-16-13-30(14-17(2)32-16)21-6-4-20(5-7-21)29-25-23-10-18(3-8-24(23)27-15-28-25)19-9-22(31)12-26-11-19/h3,8-12,15-17,20-21,31H,4-7,13-14H2,1-2H3,(H,27,28,29)/t16-,17+,20-,21-
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosp...


US Patent US9969749 (2018)

More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50095532
PNG
(CHEMBL3590515 | US10329294, Example 173)
Show SMILES Cn1cc(NC(=O)c2cnn3ccc(nc23)N2C[C@H](N)CC(F)(F)C2)c(n1)C(F)F
Show InChI InChI=1/C17H18F4N8O/c1-27-7-11(13(26-27)14(18)19)24-16(30)10-5-23-29-3-2-12(25-15(10)29)28-6-9(22)4-17(20,21)8-28/h2-3,5,7,9,14H,4,6,8,22H2,1H3,(H,24,30)/t9-/s2
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Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader


ACS Med Chem Lett 6: 683-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00107
BindingDB Entry DOI: 10.7270/Q2QF8VNH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM359567
PNG
((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3CC(CCc23)C(=O)N2CCc3[nH]ncc3C2)c(F)c1
Show InChI InChI=1/C32H26ClF4N5O4/c33-22-3-1-2-21(31(9-10-31)32(35,36)37)26(22)29(44)42-25-13-16(28(43)41-11-8-24-18(15-41)14-38-39-24)4-7-20(25)27(40-42)19-6-5-17(30(45)46)12-23(19)34/h1-3,5-6,12,14,16H,4,7-11,13,15H2,(H,38,39)(H,45,46)
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM359571
PNG
((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)c...)
Show SMILES CN(C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F)c1cnn(C)c1
Show InChI InChI=1/C31H26ClF4N5O4/c1-39-15-18(14-37-39)40(2)27(42)16-6-9-20-24(13-16)41(38-26(20)19-8-7-17(29(44)45)12-23(19)33)28(43)25-21(4-3-5-22(25)32)30(10-11-30)31(34,35)36/h3-5,7-8,12,14-16H,6,9-11,13H2,1-2H3,(H,44,45)
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM359570
PNG
((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...)
Show SMILES Cc1nc2CN(Cc2[nH]1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F
Show InChI InChI=1/C32H26ClF4N5O4/c1-15-38-23-13-41(14-24(23)39-15)28(43)16-5-8-19-25(12-16)42(40-27(19)18-7-6-17(30(45)46)11-22(18)34)29(44)26-20(3-2-4-21(26)33)31(9-10-31)32(35,36)37/h2-4,6-7,11,16H,5,8-10,12-14H2,1H3,(H,38,39)(H,45,46)
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM359548
PNG
(4-{(6R or S)-1-({2- chloro-6-[1- (difluoromethyl)c...)
Show SMILES COC1(C)CN(C1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)F
Show InChI InChI=1/C31H29ClF3N3O5/c1-30(43-2)14-37(15-30)26(39)16-6-9-19-23(13-16)38(36-25(19)18-8-7-17(28(41)42)12-22(18)33)27(40)24-20(4-3-5-21(24)32)31(10-11-31)29(34)35/h3-5,7-8,12,16,29H,6,9-11,13-15H2,1-2H3,(H,41,42)
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM359545
PNG
(4-{(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...)
Show SMILES COC1(C)CN(C1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F
Show InChI InChI=1/C31H28ClF4N3O5/c1-29(44-2)14-38(15-29)26(40)16-6-9-19-23(13-16)39(37-25(19)18-8-7-17(28(42)43)12-22(18)33)27(41)24-20(4-3-5-21(24)32)30(10-11-30)31(34,35)36/h3-5,7-8,12,16H,6,9-11,13-15H2,1-2H3,(H,42,43)
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM359543
PNG
(4-[(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3CC(CCc23)C(=O)N2CCC3(CCCO3)C2)c(F)c1
Show InChI InChI=1/C33H30ClF4N3O5/c34-23-4-1-3-22(32(10-11-32)33(36,37)38)26(23)29(43)41-25-16-18(28(42)40-13-12-31(17-40)9-2-14-46-31)5-8-21(25)27(39-41)20-7-6-19(30(44)45)15-24(20)35/h1,3-4,6-7,15,18H,2,5,8-14,16-17H2,(H,44,45)
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50130670
PNG
(CHEMBL3634615)
Show SMILES Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(n1)C#N
Show InChI InChI=1/C19H22N8O/c1-26-11-16(15(10-20)24-26)23-19(28)17-8-6-12-7-9-18(25-27(12)17)22-14-5-3-2-4-13(14)21/h6-9,11,13-14H,2-5,21H2,1H3,(H,22,25)(H,23,28)/t13-,14+/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM359547
PNG
(4-[(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...)
Show SMILES CN(C)C1CN(CC1(F)F)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F
Show InChI InChI=1/C32H29ClF6N4O4/c1-41(2)24-14-42(15-31(24,35)36)27(44)16-6-9-19-23(13-16)43(40-26(19)18-8-7-17(29(46)47)12-22(18)34)28(45)25-20(4-3-5-21(25)33)30(10-11-30)32(37,38)39/h3-5,7-8,12,16,24H,6,9-11,13-15H2,1-2H3,(H,46,47)
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n/an/a 0.700n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50130662
PNG
(CHEMBL3634511 | US10329295, Example 90)
Show SMILES Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCCNC4)nn23)c(n1)C(F)F
Show InChI InChI=1/C18H22F2N8O/c1-27-10-13(15(25-27)16(19)20)24-17(29)14-6-5-12-9-22-18(26-28(12)14)23-11-4-2-3-7-21-8-11/h5-6,9-11,16,21H,2-4,7-8H2,1H3,(H,23,26)(H,24,29)/t11-/s2
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM359582
PNG
((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3CC(CCc23)C(=O)N2CC3(COC3)C2)c(F)c1
Show InChI InChI=1/C31H26ClF4N3O5/c32-21-3-1-2-20(30(8-9-30)31(34,35)36)24(21)27(41)39-23-11-16(26(40)38-12-29(13-38)14-44-15-29)4-7-19(23)25(37-39)18-6-5-17(28(42)43)10-22(18)33/h1-3,5-6,10,16H,4,7-9,11-15H2,(H,42,43)
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US Patent
n/an/a 0.700n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM359577
PNG
(4-[(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...)
Show SMILES CO[C@H]1CN(C[C@@H]1O)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F
Show InChI InChI=1/C31H28ClF4N3O6/c1-45-24-14-38(13-23(24)40)27(41)15-5-8-18-22(12-15)39(37-26(18)17-7-6-16(29(43)44)11-21(17)33)28(42)25-19(3-2-4-20(25)32)30(9-10-30)31(34,35)36/h2-4,6-7,11,15,23-24,40H,5,8-10,12-14H2,1H3,(H,43,44)/t15?,23-,24-/s2
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n/an/a 0.700n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM359535
PNG
(US10221142, Example 21A)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3CC(CCc23)C(=O)N2CCC3(COC3)C2)c(F)c1
Show InChI InChI=1/C32H28ClF4N3O5/c33-22-3-1-2-21(31(8-9-31)32(35,36)37)25(22)28(42)40-24-13-17(27(41)39-11-10-30(14-39)15-45-16-30)4-7-20(24)26(38-40)19-6-5-18(29(43)44)12-23(19)34/h1-3,5-6,12,17H,4,7-11,13-16H2,(H,43,44)
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n/an/a 0.700n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM359540
PNG
(4-[(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3CC(CCc23)C(=O)N2CC3(C2)CCCO3)c(F)c1
Show InChI InChI=1/C32H28ClF4N3O5/c33-22-4-1-3-21(31(10-11-31)32(35,36)37)25(22)28(42)40-24-14-17(27(41)39-15-30(16-39)9-2-12-45-30)5-8-20(24)26(38-40)19-7-6-18(29(43)44)13-23(19)34/h1,3-4,6-7,13,17H,2,5,8-12,14-16H2,(H,43,44)
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n/an/a 0.700n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM359565
PNG
((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...)
Show SMILES CN(Cc1cnn(C)c1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F
Show InChI InChI=1/C32H28ClF4N5O4/c1-40(15-17-14-38-41(2)16-17)28(43)18-6-9-21-25(13-18)42(39-27(21)20-8-7-19(30(45)46)12-24(20)34)29(44)26-22(4-3-5-23(26)33)31(10-11-31)32(35,36)37/h3-5,7-8,12,14,16,18H,6,9-11,13,15H2,1-2H3,(H,45,46)
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US Patent
n/an/a 0.800n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM359551
PNG
(4-[(6R or S)-1-({2- chloro-6-[1- (difluoromethyl)c...)
Show SMILES O[C@@H]1CN(C[C@@H]1F)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)F
Show InChI InChI=1/C30H26ClF4N3O5/c31-19-3-1-2-18(30(8-9-30)29(34)35)24(19)27(41)38-22-11-14(26(40)37-12-21(33)23(39)13-37)4-7-17(22)25(36-38)16-6-5-15(28(42)43)10-20(16)32/h1-3,5-6,10,14,21,23,29,39H,4,7-9,11-13H2,(H,42,43)/t14?,21-,23+/s2
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM359550
PNG
(4-[(6R or S)-1-({2- chloro-6-[1- (difluoromethyl)c...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)F)c3CC(CCc23)C(=O)N2CCC3(COC3)C2)c(F)c1
Show InChI InChI=1/C32H29ClF3N3O5/c33-22-3-1-2-21(32(8-9-32)30(35)36)25(22)28(41)39-24-13-17(27(40)38-11-10-31(14-38)15-44-16-31)4-7-20(24)26(37-39)19-6-5-18(29(42)43)12-23(19)34/h1-3,5-6,12,17,30H,4,7-11,13-16H2,(H,42,43)
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n/an/a 0.800n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM359539
PNG
(4-{(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl...)
Show SMILES COC1CN(C1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F
Show InChI InChI=1/C30H26ClF4N3O5/c1-43-17-13-37(14-17)26(39)15-5-8-19-23(12-15)38(36-25(19)18-7-6-16(28(41)42)11-22(18)32)27(40)24-20(3-2-4-21(24)31)29(9-10-29)30(33,34)35/h2-4,6-7,11,15,17H,5,8-10,12-14H2,1H3,(H,41,42)
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n/an/a 0.800n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM359586
PNG
(4-{(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...)
Show SMILES OC1CN(C1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F
Show InChI InChI=1/C29H24ClF4N3O5/c30-20-3-1-2-19(28(8-9-28)29(32,33)34)23(20)26(40)37-22-11-14(25(39)36-12-16(38)13-36)4-7-18(22)24(35-37)17-6-5-15(27(41)42)10-21(17)31/h1-3,5-6,10,14,16,38H,4,7-9,11-13H2,(H,41,42)
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM359578
PNG
(4-[(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1O)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F
Show InChI InChI=1/C32H31ClF4N4O5/c1-39(2)24-14-40(15-25(24)42)28(43)16-6-9-19-23(13-16)41(38-27(19)18-8-7-17(30(45)46)12-22(18)34)29(44)26-20(4-3-5-21(26)33)31(10-11-31)32(35,36)37/h3-5,7-8,12,16,24-25,42H,6,9-11,13-15H2,1-2H3,(H,45,46)/t16?,24-,25-/s2
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10221142 (2019)


Article DOI: 10.1021/jm070370z
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50095473
PNG
(CHEMBL3590477 | US10329294, Example 282)
Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C#N
Show InChI InChI=1/C18H21N9O/c1-26-10-15(14(8-19)25-26)23-18(28)11-9-21-27-7-6-16(24-17(11)27)22-13-5-3-2-4-12(13)20/h6-7,9-10,12-13H,2-5,20H2,1H3,(H,22,24)(H,23,28)/t12-,13+/s2
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50130688
PNG
(CHEMBL3634505)
Show SMILES Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCNC4)nc23)c(n1)C(F)(F)F
Show InChI InChI=1/C17H18F3N7OS/c1-27-7-11(14(26-27)17(18,19)20)24-15(28)10-8-29-16-13(10)25-12(6-22-16)23-9-3-2-4-21-5-9/h6-9,21H,2-5H2,1H3,(H,23,25)(H,24,28)/t9-/s2
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50095473
PNG
(CHEMBL3590477 | US10329294, Example 282)
Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C#N
Show InChI InChI=1/C18H21N9O/c1-26-10-15(14(8-19)25-26)23-18(28)11-9-21-27-7-6-16(24-17(11)27)22-13-5-3-2-4-12(13)20/h6-7,9-10,12-13H,2-5,20H2,1H3,(H,22,24)(H,23,28)/t12-,13+/s2
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Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader


ACS Med Chem Lett 6: 683-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00107
BindingDB Entry DOI: 10.7270/Q2QF8VNH
More data for this
Ligand-Target Pair
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