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Compile Data Set for Download or QSAR

Found 174 hits with Last Name = 'hicks' and Initial = 'a'   
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
LTB4R


(Homo sapiens (Human))
BDBM50317628
PNG
(4-{2-(2-Carboxy-ethyl)-3-[6-(3,5-di-pyridin-4-yl-p...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccncc2)-c2ccncc2)c1CCC(O)=O
Show InChI InChI=1S/C35H38N2O6/c38-34(39)10-6-22-43-33-9-5-8-28(32(33)11-12-35(40)41)7-3-1-2-4-21-42-31-24-29(26-13-17-36-18-14-26)23-30(25-31)27-15-19-37-20-16-27/h5,8-9,13-20,23-25H,1-4,6-7,10-12,21-22H2,(H,38,39)(H,40,41)
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n/an/a 0.0700n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288463
PNG
(4-(8-amino-1-(2- fluoro-4-((4- (trifluoromethyl) p...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12C3C4C1C1C2C3C41C(O)=O
Show InChI InChI=1S/C28H18F4N6O3/c29-12-7-9(23(39)36-13-8-10(3-4-34-13)28(30,31)32)1-2-11(12)20-21-22(33)35-5-6-38(21)24(37-20)26-14-17-15(26)19-16(26)18(14)27(17,19)25(40)41/h1-8,14-19H,(H2,33,35)(H,40,41)(H,34,36,39)
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288531
PNG
((1R,3R,5S,6r)-3-[8- amino-1-(4-{[4- (trifluorometh...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1C[C@H]2[C@@H](C1)[C@@H]2C(O)=O
Show InChI InChI=1S/C26H21F3N6O3/c27-26(28,29)15-5-6-31-18(11-15)33-24(36)13-3-1-12(2-4-13)20-21-22(30)32-7-8-35(21)23(34-20)14-9-16-17(10-14)19(16)25(37)38/h1-8,11,14,16-17,19H,9-10H2,(H2,30,32)(H,37,38)(H,31,33,36)/t14-,16+,17-,19-
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233382
PNG
(CHEMBL4074833)
Show SMILES C[C@@]1(CCC[C@](C)(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O
Show InChI InChI=1S/C28H27F3N6O3/c1-26(9-3-10-27(2,15-26)25(39)40)24-36-20(21-22(32)34-12-13-37(21)24)16-4-6-17(7-5-16)23(38)35-19-14-18(8-11-33-19)28(29,30)31/h4-8,11-14H,3,9-10,15H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)/t26-,27+/m1/s1
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317631
PNG
(4-{2-(2-Carboxy-ethyl)-3-[6-(3'-fluoro-5-pyridin-4...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2cccc(F)c2)-c2ccncc2)c1CCC(O)=O
Show InChI InChI=1S/C36H38FNO6/c37-31-11-5-10-28(23-31)30-22-29(26-16-18-38-19-17-26)24-32(25-30)43-20-4-2-1-3-8-27-9-6-12-34(33(27)14-15-36(41)42)44-21-7-13-35(39)40/h5-6,9-12,16-19,22-25H,1-4,7-8,13-15,20-21H2,(H,39,40)(H,41,42)
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n/an/a 0.180n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233389
PNG
(CHEMBL4070865)
Show SMILES NC(=O)[C@H]1CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
Show InChI InChI=1S/C26H24F3N7O2/c27-26(28,29)18-8-9-32-19(13-18)34-25(38)15-6-4-14(5-7-15)20-21-22(30)33-10-11-36(21)24(35-20)17-3-1-2-16(12-17)23(31)37/h4-11,13,16-17H,1-3,12H2,(H2,30,33)(H2,31,37)(H,32,34,38)/t16-,17+/m0/s1
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288560
PNG
(4-[8-amino-1-(4-{[4- (trifluoromethyl) pyridin-2- ...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12CCC(CC1)(CC2)C(O)=O
Show InChI InChI=1S/C28H25F3N6O3/c29-28(30,31)18-5-12-33-19(15-18)35-23(38)17-3-1-16(2-4-17)20-21-22(32)34-13-14-37(21)24(36-20)26-6-9-27(10-7-26,11-8-26)25(39)40/h1-5,12-15H,6-11H2,(H2,32,34)(H,39,40)(H,33,35,38)
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288473
PNG
((1S,3R)-3-[8-amino-1- (4-{[4- (trifluoromethyl) py...)
Show SMILES C[C@@]1(CC[C@](C)(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O
Show InChI InChI=1S/C27H25F3N6O3/c1-25(8-9-26(2,14-25)24(38)39)23-35-19(20-21(31)33-11-12-36(20)23)15-3-5-16(6-4-15)22(37)34-18-13-17(7-10-32-18)27(28,29)30/h3-7,10-13H,8-9,14H2,1-2H3,(H2,31,33)(H,38,39)(H,32,34,37)/t25-,26+/m1/s1
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233392
PNG
(CHEMBL4068131)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@]12CC[C@@](CC1)(C2)C(O)=O
Show InChI InChI=1S/C27H23F3N6O3/c28-27(29,30)17-5-10-32-18(13-17)34-22(37)16-3-1-15(2-4-16)19-20-21(31)33-11-12-36(20)23(35-19)25-6-8-26(14-25,9-7-25)24(38)39/h1-5,10-13H,6-9,14H2,(H2,31,33)(H,38,39)(H,32,34,37)/t25-,26+
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317632
PNG
(4-{2-(2-Carboxy-ethyl)-3-[6-(3-pyridin-4-yl-5-thio...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccncc2)-c2ccsc2)c1CCC(O)=O
Show InChI InChI=1S/C34H37NO6S/c36-33(37)10-6-19-41-32-9-5-8-26(31(32)11-12-34(38)39)7-3-1-2-4-18-40-30-22-28(25-13-16-35-17-14-25)21-29(23-30)27-15-20-42-24-27/h5,8-9,13-17,20-24H,1-4,6-7,10-12,18-19H2,(H,36,37)(H,38,39)
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Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317625
PNG
(4-{2-(2-Carboxyethyl)-3-[6-([1,1',3,1'']terphenyl-...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccccc2)-c2ccccc2)c1CCC(O)=O
Show InChI InChI=1S/C37H40O6/c38-36(39)20-12-24-43-35-19-11-18-30(34(35)21-22-37(40)41)17-5-1-2-10-23-42-33-26-31(28-13-6-3-7-14-28)25-32(27-33)29-15-8-4-9-16-29/h3-4,6-9,11,13-16,18-19,25-27H,1-2,5,10,12,17,20-24H2,(H,38,39)(H,40,41)
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n/an/a 0.210n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317633
PNG
(4-{3-[6-(3-Benzo[1,3]dioxol-5-yl-5-pyridin-4-yl-ph...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccc3OCOc3c2)-c2ccncc2)c1CCC(O)=O
Show InChI InChI=1S/C37H39NO8/c39-36(40)10-6-20-44-33-9-5-8-27(32(33)12-14-37(41)42)7-3-1-2-4-19-43-31-22-29(26-15-17-38-18-16-26)21-30(23-31)28-11-13-34-35(24-28)46-25-45-34/h5,8-9,11,13,15-18,21-24H,1-4,6-7,10,12,14,19-20,25H2,(H,39,40)(H,41,42)
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n/an/a 0.220n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233388
PNG
(CHEMBL4081452)
Show SMILES Cn1nnnc1[C@H]1CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
Show InChI InChI=1S/C27H25F3N10O/c1-39-25(36-37-38-39)18-4-2-3-17(13-18)24-35-21(22-23(31)33-11-12-40(22)24)15-5-7-16(8-6-15)26(41)34-20-14-19(9-10-32-20)27(28,29)30/h5-12,14,17-18H,2-4,13H2,1H3,(H2,31,33)(H,32,34,41)/t17-,18+/m1/s1
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267790
PNG
(4-(8-amino-3-{(3R,6S)-6-methyl-1-[(3-methyloxetan-...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C1CC1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
Show InChI InChI=1S/C29H27F4N7O2/c1-15-2-3-18(14-40(15)28(42)16-4-5-16)26-38-23(24-25(34)36-10-11-39(24)26)20-7-6-17(12-21(20)30)27(41)37-22-13-19(8-9-35-22)29(31,32)33/h6-13,15-16,18H,2-5,14H2,1H3,(H2,34,36)(H,35,37,41)/t15-,18+/m0/s1
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288564
PNG
(4-[8-amino-1-(2- ethoxy-4-{[4- (trifluoromethyl) p...)
Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)C12CCC(CC1)(CC2)C(O)=O)C(=O)Nc1cc(ccn1)C(F)(F)F
Show InChI InChI=1S/C30H29F3N6O4/c1-2-43-20-15-17(25(40)37-21-16-18(5-12-35-21)30(31,32)33)3-4-19(20)22-23-24(34)36-13-14-39(23)26(38-22)28-6-9-29(10-7-28,11-8-28)27(41)42/h3-5,12-16H,2,6-11H2,1H3,(H2,34,36)(H,41,42)(H,35,37,40)
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233391
PNG
(CHEMBL4081444)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@]12CC[C@@](CC1)(CCC2)C(O)=O
Show InChI InChI=1S/C29H27F3N6O3/c30-29(31,32)19-6-13-34-20(16-19)36-24(39)18-4-2-17(3-5-18)21-22-23(33)35-14-15-38(22)25(37-21)27-7-1-8-28(11-9-27,12-10-27)26(40)41/h2-6,13-16H,1,7-12H2,(H2,33,35)(H,40,41)(H,34,36,39)/t27-,28+
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233386
PNG
(CHEMBL4100424)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)c1nnc[nH]1
Show InChI InChI=1S/C27H24F3N9O/c28-27(29,30)19-8-9-32-20(13-19)36-26(40)16-6-4-15(5-7-16)21-22-23(31)33-10-11-39(22)25(37-21)18-3-1-2-17(12-18)24-34-14-35-38-24/h4-11,13-14,17-18H,1-3,12H2,(H2,31,33)(H,32,36,40)(H,34,35,38)/t17-,18+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317634
PNG
(4-{2-(2-Carboxyethyl)-3-[6-(5-thiophen-3-ylbipheny...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccccc2)-c2ccsc2)c1CCC(O)=O
Show InChI InChI=1S/C35H38O6S/c36-34(37)15-9-20-41-33-14-8-13-27(32(33)16-17-35(38)39)12-4-1-2-7-19-40-31-23-29(26-10-5-3-6-11-26)22-30(24-31)28-18-21-42-25-28/h3,5-6,8,10-11,13-14,18,21-25H,1-2,4,7,9,12,15-17,19-20H2,(H,36,37)(H,38,39)
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n/an/a 0.360n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317635
PNG
(4-{3-[6-(3-Benzo[1,3]dioxol-5-yl-5-pyrimidin-5-yl-...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccc3OCOc3c2)-c2cncnc2)c1CCC(O)=O
Show InChI InChI=1S/C36H38N2O8/c39-35(40)10-6-16-44-32-9-5-8-25(31(32)12-14-36(41)42)7-3-1-2-4-15-43-30-18-27(17-28(19-30)29-21-37-23-38-22-29)26-11-13-33-34(20-26)46-24-45-33/h5,8-9,11,13,17-23H,1-4,6-7,10,12,14-16,24H2,(H,39,40)(H,41,42)
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n/an/a 0.380n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317636
PNG
(4-{2-(2-Carboxy-ethyl)-3-[6-(3-pyrimidin-5-yl-5-th...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2cncnc2)-c2ccsc2)c1CCC(O)=O
Show InChI InChI=1S/C33H36N2O6S/c36-32(37)10-6-15-41-31-9-5-8-24(30(31)11-12-33(38)39)7-3-1-2-4-14-40-29-18-26(25-13-16-42-22-25)17-27(19-29)28-20-34-23-35-21-28/h5,8-9,13,16-23H,1-4,6-7,10-12,14-15H2,(H,36,37)(H,38,39)
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n/an/a 0.390n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288308
PNG
(US10087188, Example 1 | US10087188, Example 6)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)C(O)=O
Show InChI InChI=1S/C26H23F3N6O3/c27-26(28,29)18-8-9-31-19(13-18)33-24(36)15-6-4-14(5-7-15)20-21-22(30)32-10-11-35(21)23(34-20)16-2-1-3-17(12-16)25(37)38/h4-11,13,16-17H,1-3,12H2,(H2,30,32)(H,37,38)(H,31,33,36)/t16-,17+/m1/s1
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288492
PNG
((1R,2R,5R)-5-[8- amino-1-(4-{[4- (trifluoromethyl)...)
Show SMILES CC(C)[C@H]1CC[C@H](C[C@H]1C(O)=O)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
Show InChI InChI=1S/C29H29F3N6O3/c1-15(2)20-8-7-18(13-21(20)28(40)41)26-37-23(24-25(33)35-11-12-38(24)26)16-3-5-17(6-4-16)27(39)36-22-14-19(9-10-34-22)29(30,31)32/h3-6,9-12,14-15,18,20-21H,7-8,13H2,1-2H3,(H2,33,35)(H,40,41)(H,34,36,39)/t18-,20-,21-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233393
PNG
(CHEMBL4096195)
Show SMILES CC(C)[C@]1(CC[C@](C)(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O
Show InChI InChI=1S/C29H29F3N6O3/c1-16(2)28(26(40)41)10-9-27(3,15-28)25-37-21(22-23(33)35-12-13-38(22)25)17-4-6-18(7-5-17)24(39)36-20-14-19(8-11-34-20)29(30,31)32/h4-8,11-14,16H,9-10,15H2,1-3H3,(H2,33,35)(H,40,41)(H,34,36,39)/t27-,28-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288429
PNG
(3-[8-amino-1-(4-{[4- (trifluoromethyl) pyridin-2- ...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12CC(C1)(C2)C(O)=O
Show InChI InChI=1S/C25H19F3N6O3/c26-25(27,28)15-5-6-30-16(9-15)32-20(35)14-3-1-13(2-4-14)17-18-19(29)31-7-8-34(18)21(33-17)23-10-24(11-23,12-23)22(36)37/h1-9H,10-12H2,(H2,29,31)(H,36,37)(H,30,32,35)
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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317626
PNG
(4-{3-[6-(3-5-Benzo[1,3]dioxolyl-5-thiophen-3-ylphe...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccc3OCOc3c2)-c2ccsc2)c1CCC(O)=O
Show InChI InChI=1S/C36H38O8S/c37-35(38)10-6-17-42-32-9-5-8-25(31(32)12-14-36(39)40)7-3-1-2-4-16-41-30-20-28(19-29(21-30)27-15-18-45-23-27)26-11-13-33-34(22-26)44-24-43-33/h5,8-9,11,13,15,18-23H,1-4,6-7,10,12,14,16-17,24H2,(H,37,38)(H,39,40)
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n/an/a 0.440n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317624
PNG
(4-(2-(2-carboxyethyl)-3-(6-(4,6-diphenylpyridin-2-...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(n2)-c2ccccc2)-c2ccccc2)c1CCC(O)=O
Show InChI InChI=1S/C36H39NO6/c38-35(39)20-12-24-42-33-19-11-18-28(31(33)21-22-36(40)41)15-5-1-2-10-23-43-34-26-30(27-13-6-3-7-14-27)25-32(37-34)29-16-8-4-9-17-29/h3-4,6-9,11,13-14,16-19,25-26H,1-2,5,10,12,15,20-24H2,(H,38,39)(H,40,41)
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n/an/a 0.480n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288550
PNG
(US10087188, Example 158 | cis-4-[8-amino-1-(4- {[4...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@@H](CC1)C(O)=O
Show InChI InChI=1S/C26H23F3N6O3/c27-26(28,29)18-9-10-31-19(13-18)33-24(36)16-5-1-14(2-6-16)20-21-22(30)32-11-12-35(21)23(34-20)15-3-7-17(8-4-15)25(37)38/h1-2,5-6,9-13,15,17H,3-4,7-8H2,(H2,30,32)(H,37,38)(H,31,33,36)/t15-,17+
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233396
PNG
(CHEMBL4059483)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)c1n[nH]c(=O)o1
Show InChI InChI=1S/C27H23F3N8O3/c28-27(29,30)18-8-9-32-19(13-18)34-24(39)15-6-4-14(5-7-15)20-21-22(31)33-10-11-38(21)23(35-20)16-2-1-3-17(12-16)25-36-37-26(40)41-25/h4-11,13,16-17H,1-3,12H2,(H2,31,33)(H,37,40)(H,32,34,39)/t16-,17+/m1/s1
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233385
PNG
(CHEMBL4062247)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)c1nn[nH]n1
Show InChI InChI=1S/C26H23F3N10O/c27-26(28,29)18-8-9-31-19(13-18)33-25(40)15-6-4-14(5-7-15)20-21-22(30)32-10-11-39(21)24(34-20)17-3-1-2-16(12-17)23-35-37-38-36-23/h4-11,13,16-17H,1-3,12H2,(H2,30,32)(H,31,33,40)(H,35,36,37,38)/t16-,17+/m0/s1
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317637
PNG
(4-(2-(2-Carboxy-ethyl)-3-{6-[3-(2-chloro-pyridin-4...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccnc(Cl)c2)-c2ccsc2)c1CCC(O)=O
Show InChI InChI=1S/C34H36ClNO6S/c35-32-22-25(13-15-36-32)27-19-28(26-14-18-43-23-26)21-29(20-27)41-16-4-2-1-3-7-24-8-5-9-31(30(24)11-12-34(39)40)42-17-6-10-33(37)38/h5,8-9,13-15,18-23H,1-4,6-7,10-12,16-17H2,(H,37,38)(H,39,40)
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n/an/a 0.570n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317639
PNG
(4-[3-[6-(5-Benzo[1,3]dioxol-5-yl-biphenyl-3-yloxy)...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccc3OCOc3c2)-c2ccccc2)c1CCC(O)=O
Show InChI InChI=1S/C38H40O8/c39-37(40)15-9-21-44-34-14-8-13-28(33(34)17-19-38(41)42)12-4-1-2-7-20-43-32-23-30(27-10-5-3-6-11-27)22-31(24-32)29-16-18-35-36(25-29)46-26-45-35/h3,5-6,8,10-11,13-14,16,18,22-25H,1-2,4,7,9,12,15,17,19-21,26H2,(H,39,40)(H,41,42)
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n/an/a 0.580n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317638
PNG
(4-{2-(2-Carboxy-ethyl)-3-[6-(3,5-di-thiophen-3-yl-...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccsc2)-c2ccsc2)c1CCC(O)=O
Show InChI InChI=1S/C33H36O6S2/c34-32(35)10-6-16-39-31-9-5-8-24(30(31)11-12-33(36)37)7-3-1-2-4-15-38-29-20-27(25-13-17-40-22-25)19-28(21-29)26-14-18-41-23-26/h5,8-9,13-14,17-23H,1-4,6-7,10-12,15-16H2,(H,34,35)(H,36,37)
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Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233387
PNG
(CHEMBL4082411)
Show SMILES Cn1nnc(n1)[C@H]1CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
Show InChI InChI=1S/C27H25F3N10O/c1-39-37-24(36-38-39)17-3-2-4-18(13-17)25-35-21(22-23(31)33-11-12-40(22)25)15-5-7-16(8-6-15)26(41)34-20-14-19(9-10-32-20)27(28,29)30/h5-12,14,17-18H,2-4,13H2,1H3,(H2,31,33)(H,32,34,41)/t17-,18+/m0/s1
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317630
PNG
(4-(3-(6-(5-(benzo[d][1,3]dioxol-5-yl)-2'-fluorobip...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccccc2F)-c2ccc3OCOc3c2)c1CCC(O)=O
Show InChI InChI=1S/C38H39FO8/c39-33-12-5-4-11-31(33)29-21-28(27-15-17-35-36(24-27)47-25-46-35)22-30(23-29)44-19-6-2-1-3-9-26-10-7-13-34(32(26)16-18-38(42)43)45-20-8-14-37(40)41/h4-5,7,10-13,15,17,21-24H,1-3,6,8-9,14,16,18-20,25H2,(H,40,41)(H,42,43)
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n/an/a 0.610n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288374
PNG
(US10087188, Example 13)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@@H](C1)C(O)=O
Show InChI InChI=1S/C25H21F3N6O3/c26-25(27,28)17-7-8-30-18(12-17)32-23(35)14-3-1-13(2-4-14)19-20-21(29)31-9-10-34(20)22(33-19)15-5-6-16(11-15)24(36)37/h1-4,7-10,12,15-16H,5-6,11H2,(H2,29,31)(H,36,37)(H,30,32,35)/t15-,16+/m1/s1
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288546
PNG
((1S,3R)-3-[8-amino-1- (4-{[4- (trifluoromethyl) py...)
Show SMILES C[C@@]1(CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O
Show InChI InChI=1S/C27H25F3N6O3/c1-26(25(38)39)9-2-3-17(14-26)23-35-20(21-22(31)33-11-12-36(21)23)15-4-6-16(7-5-15)24(37)34-19-13-18(8-10-32-19)27(28,29)30/h4-8,10-13,17H,2-3,9,14H2,1H3,(H2,31,33)(H,38,39)(H,32,34,37)/t17-,26+/m1/s1
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233394
PNG
(CHEMBL4079697)
Show SMILES C[C@]1(CC[C@@](C)(CC1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O
Show InChI InChI=1S/C28H27F3N6O3/c1-26(8-10-27(2,11-9-26)25(39)40)24-36-20(21-22(32)34-13-14-37(21)24)16-3-5-17(6-4-16)23(38)35-19-15-18(7-12-33-19)28(29,30)31/h3-7,12-15H,8-11H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)/t26-,27+
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n/an/a 1n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288439
PNG
((1S,3R)-3-[8-amino-1- (4-{[4- (trifluoromethyl) py...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O
Show InChI InChI=1S/C28H27F3N6O3/c1-15(2)27(26(39)40)9-7-18(14-27)24-36-21(22-23(32)34-11-12-37(22)24)16-3-5-17(6-4-16)25(38)35-20-13-19(8-10-33-20)28(29,30)31/h3-6,8,10-13,15,18H,7,9,14H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)/t18-,27+/m1/s1
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317623
PNG
(4-(3-(6-(5-(benzo[d][1,3]dioxol-5-yl)-3'-fluorobip...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2cccc(F)c2)-c2ccc3OCOc3c2)c1CCC(O)=O
Show InChI InChI=1S/C38H39FO8/c39-31-11-5-10-27(21-31)29-20-30(28-14-16-35-36(24-28)47-25-46-35)23-32(22-29)44-18-4-2-1-3-8-26-9-6-12-34(33(26)15-17-38(42)43)45-19-7-13-37(40)41/h5-6,9-12,14,16,20-24H,1-4,7-8,13,15,17-19,25H2,(H,40,41)(H,42,43)
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n/an/a 1.19n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233390
PNG
(CHEMBL4097968)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CC[C@@H](CC1)C(O)=O
Show InChI InChI=1S/C26H23F3N6O3/c27-26(28,29)18-9-10-31-19(13-18)33-24(36)16-5-1-14(2-6-16)20-21-22(30)32-11-12-35(21)23(34-20)15-3-7-17(8-4-15)25(37)38/h1-2,5-6,9-13,15,17H,3-4,7-8H2,(H2,30,32)(H,37,38)(H,31,33,36)/t15-,17-
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233384
PNG
(CHEMBL4105560)
Show SMILES CS(=O)(=O)NC(=O)[C@H]1CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
Show InChI InChI=1S/C27H26F3N7O4S/c1-42(40,41)36-26(39)18-4-2-3-17(13-18)24-35-21(22-23(31)33-11-12-37(22)24)15-5-7-16(8-6-15)25(38)34-20-14-19(9-10-32-20)27(28,29)30/h5-12,14,17-18H,2-4,13H2,1H3,(H2,31,33)(H,36,39)(H,32,34,38)/t17-,18+/m1/s1
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288431
PNG
((1S,3R)-3-[8-amino-1- (4-{[4- (trifluoromethyl) py...)
Show SMILES C[C@@]1(CC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O
Show InChI InChI=1S/C26H23F3N6O3/c1-25(24(37)38)8-6-16(13-25)22-34-19(20-21(30)32-10-11-35(20)22)14-2-4-15(5-3-14)23(36)33-18-12-17(7-9-31-18)26(27,28)29/h2-5,7,9-12,16H,6,8,13H2,1H3,(H2,30,32)(H,37,38)(H,31,33,36)/t16-,25+/m1/s1
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233395
PNG
(CHEMBL4090257)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)c1noc(=O)[nH]1
Show InChI InChI=1S/C27H23F3N8O3/c28-27(29,30)18-8-9-32-19(13-18)34-25(39)15-6-4-14(5-7-15)20-21-22(31)33-10-11-38(21)24(35-20)17-3-1-2-16(12-17)23-36-26(40)41-37-23/h4-11,13,16-17H,1-3,12H2,(H2,31,33)(H,32,34,39)(H,36,37,40)/t16-,17+/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50242699
PNG
(CHEMBL4060511)
Show SMILES O=S(=O)(C1CC1)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)C#N
Show InChI InChI=1S/C22H28N6O2S/c23-14-16-1-8-21-20(13-16)22(25-15-24-21)26-17-2-4-18(5-3-17)27-9-11-28(12-10-27)31(29,30)19-6-7-19/h1,8,13,15,17-19H,2-7,9-12H2,(H,24,25,26)/t17-,18-
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST tagged IRAK4 expressed in baculovirus infected Sf9 cells using RP7030 peptide as substrate after 30 m...


Bioorg Med Chem Lett 27: 2721-2726 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.050
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50242727
PNG
(CHEMBL4096446)
Show SMILES FC1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)C#N
Show InChI InChI=1S/C20H24FN5/c21-15-7-9-26(10-8-15)17-4-2-16(3-5-17)25-20-18-11-14(12-22)1-6-19(18)23-13-24-20/h1,6,11,13,15-17H,2-5,7-10H2,(H,23,24,25)/t16-,17-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST tagged IRAK4 expressed in baculovirus infected Sf9 cells using RP7030 peptide as substrate after 30 m...


Bioorg Med Chem Lett 27: 2721-2726 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.050
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50242698
PNG
(CHEMBL4069200)
Show SMILES FC1(F)CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)C#N
Show InChI InChI=1S/C20H23F2N5/c21-20(22)7-9-27(10-8-20)16-4-2-15(3-5-16)26-19-17-11-14(12-23)1-6-18(17)24-13-25-19/h1,6,11,13,15-16H,2-5,7-10H2,(H,24,25,26)/t15-,16-
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [125I]-PIPAG to sigma binding site in Guinea pig brain membranes


Bioorg Med Chem Lett 27: 2721-2726 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.050
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288482
PNG
((1S,3R)-3-[8-amino-1- (4-{[4- (trifluoromethyl) py...)
Show SMILES CC(C)[C@@]1(CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O
Show InChI InChI=1S/C29H29F3N6O3/c1-16(2)28(27(40)41)10-3-4-19(15-28)25-37-22(23-24(33)35-12-13-38(23)25)17-5-7-18(8-6-17)26(39)36-21-14-20(9-11-34-21)29(30,31)32/h5-9,11-14,16,19H,3-4,10,15H2,1-2H3,(H2,33,35)(H,40,41)(H,34,36,39)/t19-,28+/m1/s1
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Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317641
PNG
(4-(3-(6-(5-(benzo[d][1,3]dioxol-5-yl)-4'-methoxybi...)
Show SMILES COc1ccc(cc1)-c1cc(OCCCCCCc2cccc(OCCCC(O)=O)c2CCC(O)=O)cc(c1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C39H42O9/c1-44-32-15-12-27(13-16-32)30-22-31(29-14-18-36-37(25-29)48-26-47-36)24-33(23-30)45-20-5-3-2-4-8-28-9-6-10-35(34(28)17-19-39(42)43)46-21-7-11-38(40)41/h6,9-10,12-16,18,22-25H,2-5,7-8,11,17,19-21,26H2,1H3,(H,40,41)(H,42,43)
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n/an/a 3.27n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267790
PNG
(4-(8-amino-3-{(3R,6S)-6-methyl-1-[(3-methyloxetan-...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C1CC1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12
Show InChI InChI=1S/C29H27F4N7O2/c1-15-2-3-18(14-40(15)28(42)16-4-5-16)26-38-23(24-25(34)36-10-11-39(24)26)20-7-6-17(12-21(20)30)27(41)37-22-13-19(8-9-35-22)29(31,32)33/h6-13,15-16,18H,2-5,14H2,1H3,(H2,34,36)(H,35,37,41)/t15-,18+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of BTK in human PBMC


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233383
PNG
(CHEMBL4095276)
Show SMILES CC1(CCC(CC1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O
Show InChI InChI=1S/C27H25F3N6O3/c1-26(25(38)39)9-6-16(7-10-26)23-35-20(21-22(31)33-12-13-36(21)23)15-2-4-17(5-3-15)24(37)34-19-14-18(8-11-32-19)27(28,29)30/h2-5,8,11-14,16H,6-7,9-10H2,1H3,(H2,31,33)(H,38,39)(H,32,34,37)
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n/an/a 4.5n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
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Ligand-Target Pair
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