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Compile Data Set for Download or QSAR

Found 251 hits with Last Name = 'dominique' and Initial = 'r'   
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
AICAR transformylase


(Homo sapiens (Human))
BDBM50167703
PNG
(3-Iodo-N-{[[(4-methoxy-benzylcarbamoyl)-methyl]-(p...)
Show SMILES COc1ccc(CNC(=O)CN(CC(=O)NCCc2ccccc2)C(=O)CNC(=O)c2cccc(I)c2)cc1
Show InChI InChI=1S/C29H31IN4O5/c1-39-25-12-10-22(11-13-25)17-32-27(36)20-34(19-26(35)31-15-14-21-6-3-2-4-7-21)28(37)18-33-29(38)23-8-5-9-24(30)16-23/h2-13,16H,14-15,17-20H2,1H3,(H,31,35)(H,32,36)(H,33,38)
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3.10E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant against AICAR formyltransferase


Bioorg Med Chem Lett 15: 2840-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.094
BindingDB Entry DOI: 10.7270/Q22V2FNH
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50167702
PNG
(3-Iodo-N-{[(phenethylcarbamoyl-methyl)-carbamoyl]-...)
Show SMILES Ic1cccc(c1)C(=O)NCC(=O)NCC(=O)NCCc1ccccc1
Show InChI InChI=1S/C19H20IN3O3/c20-16-8-4-7-15(11-16)19(26)23-13-18(25)22-12-17(24)21-10-9-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,21,24)(H,22,25)(H,23,26)
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8.00E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant against AICAR formyltransferase


Bioorg Med Chem Lett 15: 2840-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.094
BindingDB Entry DOI: 10.7270/Q22V2FNH
More data for this
Ligand-Target Pair
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
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
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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n/an/a 0.200n/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))
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
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
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
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263526
PNG
(US9556150, i-14 | [5-amino-1-(2-chloro-4- phenoxy-...)
Show SMILES Nc1c(cnn1-c1ccc(Oc2ccccc2)cc1Cl)C(=O)c1cc2cc(ccc2[nH]1)C(=O)N1CCOCC1
Show InChI InChI=1S/C29H24ClN5O4/c30-23-16-21(39-20-4-2-1-3-5-20)7-9-26(23)35-28(31)22(17-32-35)27(36)25-15-19-14-18(6-8-24(19)33-25)29(37)34-10-12-38-13-11-34/h1-9,14-17,33H,10-13,31H2
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n/an/a 0.460n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
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))
BDBM352195
PNG
(US9802920, Compound I-19 | [5-Amino-1-(4-phenoxy- ...)
Show SMILES Nc1c(cnn1-c1ccc(Oc2ccccc2)cc1)C(=O)c1cc2ccc(CN3CCOCC3)cc2[nH]1
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n/an/a 0.5n/an/an/an/an/an/a



Universita degli Studi di Firenze



Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...


J Med Chem 47: 1272-9 (2004)


Article DOI: 10.1021/jm031057+
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))
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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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))
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))
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))
BDBM263527
PNG
(US9556150, i-15 | {5-amino-1-[2-chloro-4-(2- fluor...)
Show SMILES Nc1c(cnn1-c1ccc(Oc2ccccc2F)cc1Cl)C(=O)c1cc2cc(ccc2[nH]1)C(=O)N1CCOCC1
Show InChI InChI=1S/C29H23ClFN5O4/c30-21-15-19(40-26-4-2-1-3-22(26)31)6-8-25(21)36-28(32)20(16-33-36)27(37)24-14-18-13-17(5-7-23(18)34-24)29(38)35-9-11-39-12-10-35/h1-8,13-16,34H,9-12,32H2
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n/an/a 0.820n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM352196
PNG
(3-{4-[5-Amino-4-(6- morpholin-4-ylmethyl-1H- indol...)
Show SMILES NCc1cccc(Oc2ccc(c(Cl)c2)-n2ncc(C(=O)c3cc4ccc(CN5CCOCC5)cc4[nH]3)c2N)c1
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n/an/a 1n/an/an/an/an/an/a



Universita degli Studi di Firenze



Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...


J Med Chem 47: 1272-9 (2004)


Article DOI: 10.1021/jm031057+
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263563
PNG
(2-(4-{5-amino-4-[5-(piperazine- 1-carbonyl)-1h-ind...)
Show SMILES CN(C)C(=O)c1ccccc1Oc1ccc(c(Cl)c1)-n1ncc(C(=O)c2cc3cc(ccc3[nH]2)C(=O)N2CCNCC2)c1N
Show InChI InChI=1S/C32H30ClN7O4/c1-38(2)32(43)22-5-3-4-6-28(22)44-21-8-10-27(24(33)17-21)40-30(34)23(18-36-40)29(41)26-16-20-15-19(7-9-25(20)37-26)31(42)39-13-11-35-12-14-39/h3-10,15-18,35,37H,11-14,34H2,1-2H3
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n/an/a 1.10n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
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))
BDBM263555
PNG
(2-(4-{5-amino-4-[5- (morpholine-4-carbonyl)-1h- in...)
Show SMILES Cc1cc(Oc2ccccc2C#N)ccc1-n1ncc(C(=O)c2cc3cc(ccc3[nH]2)C(=O)N2CCOCC2)c1N
Show InChI InChI=1S/C31H26N6O4/c1-19-14-23(41-28-5-3-2-4-21(28)17-32)7-9-27(19)37-30(33)24(18-34-37)29(38)26-16-22-15-20(6-8-25(22)35-26)31(39)36-10-12-40-13-11-36/h2-9,14-16,18,35H,10-13,33H2,1H3
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n/an/a 1.30n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263534
PNG
(US9556150, i-22 | {5-amino-1-[2-bromo-4-(2,3- difl...)
Show SMILES Nc1c(cnn1-c1ccc(Oc2cccc(F)c2F)cc1Br)C(=O)c1cc2cc(ccc2[nH]1)C(=O)N1CCOCC1
Show InChI InChI=1S/C29H22BrF2N5O4/c30-20-14-18(41-25-3-1-2-21(31)26(25)32)5-7-24(20)37-28(33)19(15-34-37)27(38)23-13-17-12-16(4-6-22(17)35-23)29(39)36-8-10-40-11-9-36/h1-7,12-15,35H,8-11,33H2
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n/an/a 1.30n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263561
PNG
(2-{5-amino-1-[2-chloro-4-(2- dimethylcarbamoyl-phe...)
Show SMILES CN(C)CCNC(=O)c1ccc2[nH]c(cc2c1)C(=O)c1cnn(c1N)-c1ccc(Oc2ccccc2C(=O)N(C)C)cc1Cl
Show InChI InChI=1S/C32H32ClN7O4/c1-38(2)14-13-35-31(42)19-9-11-25-20(15-19)16-26(37-25)29(41)23-18-36-40(30(23)34)27-12-10-21(17-24(27)33)44-28-8-6-5-7-22(28)32(43)39(3)4/h5-12,15-18,37H,13-14,34H2,1-4H3,(H,35,42)
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n/an/a 1.40n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263557
PNG
(US9556150, i-45 | cyclopropanesulfonic acid (2-{5-...)
Show SMILES Nc1c(cnn1-c1ccc(Oc2cccc(c2)C#N)cc1Cl)C(=O)c1cc2cc(ccc2[nH]1)C(=O)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C29H21ClN6O5S/c30-23-13-20(41-19-3-1-2-16(10-19)14-31)5-9-26(23)36-28(32)22(15-33-36)27(37)25-12-18-11-17(4-8-24(18)34-25)29(38)35-42(39,40)21-6-7-21/h1-5,8-13,15,21,34H,6-7,32H2,(H,35,38)
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n/an/a 1.70n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263565
PNG
(2-(4-{5-amino-4-[5-(3- dimethylamino-pyrrolidine-1...)
Show SMILES CNC1CCN(C1)C(=O)c1ccc2[nH]c(cc2c1)C(=O)c1cnn(c1N)-c1ccc(Oc2ccccc2C(=O)N(C)C)cc1Cl
Show InChI InChI=1S/C33H32ClN7O4/c1-36-21-12-13-40(18-21)32(43)19-8-10-26-20(14-19)15-27(38-26)30(42)24-17-37-41(31(24)35)28-11-9-22(16-25(28)34)45-29-7-5-4-6-23(29)33(44)39(2)3/h4-11,14-17,21,36,38H,12-13,18,35H2,1-3H3
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n/an/a 1.70n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263547
PNG
(2-{5-amino-1-[4-(2,3-difluoro- phenoxy)-2-methyl-p...)
Show SMILES COCCNC(=O)c1ccc2[nH]c(cc2c1)C(=O)c1cnn(c1N)-c1ccc(Oc2cccc(F)c2F)cc1C
Show InChI InChI=1S/C29H25F2N5O4/c1-16-12-19(40-25-5-3-4-21(30)26(25)31)7-9-24(16)36-28(32)20(15-34-36)27(37)23-14-18-13-17(6-8-22(18)35-23)29(38)33-10-11-39-2/h3-9,12-15,35H,10-11,32H2,1-2H3,(H,33,38)
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n/an/a 1.80n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263570
PNG
(2-(4-{5-amino-4-[5-(4- methylamino-piperidine-1- c...)
Show SMILES CNC1CCN(CC1)C(=O)c1ccc2[nH]c(cc2c1)C(=O)c1cnn(c1N)-c1ccc(Oc2ccccc2C(=O)N(C)C)cc1Cl
Show InChI InChI=1S/C34H34ClN7O4/c1-37-22-12-14-41(15-13-22)33(44)20-8-10-27-21(16-20)17-28(39-27)31(43)25-19-38-42(32(25)36)29-11-9-23(18-26(29)35)46-30-7-5-4-6-24(30)34(45)40(2)3/h4-11,16-19,22,37,39H,12-15,36H2,1-3H3
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n/an/a 2.10n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263517
PNG
(US9556150, i-5 | {5-amino-1-[4-(2,3-difluoro- phen...)
Show SMILES Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3cc(ccc3[nH]2)C(=O)N2CCOCC2)c1N
Show InChI InChI=1S/C30H25F2N5O4/c1-17-13-20(41-26-4-2-3-22(31)27(26)32)6-8-25(17)37-29(33)21(16-34-37)28(38)24-15-19-14-18(5-7-23(19)35-24)30(39)36-9-11-40-12-10-36/h2-8,13-16,35H,9-12,33H2,1H3
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n/an/a 2.30n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263562
PNG
(2-{5-amino-1-[2-chloro-4-(2- dimethylcarbamoyl-phe...)
Show SMILES CN(C)C1CCN(C1)C(=O)c1ccc2[nH]c(cc2c1)C(=O)c1cnn(c1N)-c1ccc(Oc2ccccc2C(=O)N(C)C)cc1Cl
Show InChI InChI=1S/C34H34ClN7O4/c1-39(2)22-13-14-41(19-22)33(44)20-9-11-27-21(15-20)16-28(38-27)31(43)25-18-37-42(32(25)36)29-12-10-23(17-26(29)35)46-30-8-6-5-7-24(30)34(45)40(3)4/h5-12,15-18,22,38H,13-14,19,36H2,1-4H3
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n/an/a 2.5n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263519
PNG
(US9556150, i-7 | {2-[5-amino-1-(2-methyl-4- phenox...)
Show SMILES Cc1cc(Oc2ccccc2)ccc1-n1ncc(C(=O)c2cc3cc(ccc3[nH]2)C(=O)N2CCOCC2)c1N
Show InChI InChI=1S/C30H27N5O4/c1-19-15-23(39-22-5-3-2-4-6-22)8-10-27(19)35-29(31)24(18-32-35)28(36)26-17-21-16-20(7-9-25(21)33-26)30(37)34-11-13-38-14-12-34/h2-10,15-18,33H,11-14,31H2,1H3
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n/an/a 2.60n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263566
PNG
(2-{5-amino-1-[2-chloro-4-(2- dimethylcarbamoyl-phe...)
Show SMILES CN(C)C(=O)c1ccccc1Oc1ccc(c(Cl)c1)-n1ncc(C(=O)c2cc3cc(ccc3[nH]2)C(=O)NC2CCN(C)C2)c1N
Show InChI InChI=1S/C33H32ClN7O4/c1-39(2)33(44)23-6-4-5-7-29(23)45-22-9-11-28(25(34)16-22)41-31(35)24(17-36-41)30(42)27-15-20-14-19(8-10-26(20)38-27)32(43)37-21-12-13-40(3)18-21/h4-11,14-17,21,38H,12-13,18,35H2,1-3H3,(H,37,43)
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n/an/a 2.90n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM352190
PNG
(US9802920, Compound I-14 | {5-Amino-1-[4-(2,3- dif...)
Show SMILES Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3ccccc3[nH]2)c1N
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n/an/a 3n/an/an/an/an/an/a



Universita degli Studi di Firenze



Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...


J Med Chem 47: 1272-9 (2004)


Article DOI: 10.1021/jm031057+
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263568
PNG
(2-{5-amino-1-[2-chloro-4-(2- dimethylcarbamoyl-phe...)
Show SMILES CNCCNC(=O)c1ccc2[nH]c(cc2c1)C(=O)c1cnn(c1N)-c1ccc(Oc2ccccc2C(=O)N(C)C)cc1Cl
Show InChI InChI=1S/C31H30ClN7O4/c1-34-12-13-35-30(41)18-8-10-24-19(14-18)15-25(37-24)28(40)22-17-36-39(29(22)33)26-11-9-20(16-23(26)32)43-27-7-5-4-6-21(27)31(42)38(2)3/h4-11,14-17,34,37H,12-13,33H2,1-3H3,(H,35,41)
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n/an/a 3.10n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263560
PNG
(2-{5-amino-1-[2-chloro-4-(3- cyano-2-fluoro-phenox...)
Show SMILES Nc1c(cnn1-c1ccc(Oc2cccc(C#N)c2F)cc1Cl)C(=O)c1cc2cc(ccc2[nH]1)C(O)=O
Show InChI InChI=1S/C26H15ClFN5O4/c27-18-10-16(37-22-3-1-2-14(11-29)23(22)28)5-7-21(18)33-25(30)17(12-31-33)24(34)20-9-15-8-13(26(35)36)4-6-19(15)32-20/h1-10,12,32H,30H2,(H,35,36)
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n/an/a 3.20n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
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))
BDBM263569
PNG
(2-(4-{5-amino-4-[5- (morpholine-4-carbonyl)-1h- in...)
Show SMILES CN(C)C(=O)c1ccccc1Oc1ccc(c(Cl)c1)-n1ncc(C(=O)c2cc3cc(ccc3[nH]2)C(=O)N2CCOCC2)c1N
Show InChI InChI=1S/C32H29ClN6O5/c1-37(2)32(42)22-5-3-4-6-28(22)44-21-8-10-27(24(33)17-21)39-30(34)23(18-35-39)29(40)26-16-20-15-19(7-9-25(20)36-26)31(41)38-11-13-43-14-12-38/h3-10,15-18,36H,11-14,34H2,1-2H3
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n/an/a 3.30n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263529
PNG
((2-{5-amino-1-[4-(3-bromo- phenoxy)-2-methyl-pheny...)
Show SMILES Cc1cc(Oc2cccc(Br)c2)ccc1-n1ncc(C(=O)c2cc3cc(ccc3[nH]2)C(=O)N2CCOCC2)c1N
Show InChI InChI=1S/C30H26BrN5O4/c1-18-13-23(40-22-4-2-3-21(31)16-22)6-8-27(18)36-29(32)24(17-33-36)28(37)26-15-20-14-19(5-7-25(20)34-26)30(38)35-9-11-39-12-10-35/h2-8,13-17,34H,9-12,32H2,1H3
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n/an/a 3.5n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263528
PNG
((2-{5-amino-1-[4-(3-chloro- phenoxy)-2-methyl-phen...)
Show SMILES Cc1cc(Oc2cccc(Cl)c2)ccc1-n1ncc(C(=O)c2cc3cc(ccc3[nH]2)C(=O)N2CCOCC2)c1N
Show InChI InChI=1S/C30H26ClN5O4/c1-18-13-23(40-22-4-2-3-21(31)16-22)6-8-27(18)36-29(32)24(17-33-36)28(37)26-15-20-14-19(5-7-25(20)34-26)30(38)35-9-11-39-12-10-35/h2-8,13-17,34H,9-12,32H2,1H3
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n/an/a 3.60n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263539
PNG
(US9556150, i-27 | {5-amino-1-[4-(4-chloro- benzylo...)
Show SMILES Cc1cc(OCc2ccc(Cl)cc2)ccc1-n1ncc(C(=O)c2cc3cc(ccc3[nH]2)C(=O)N2CCOCC2)c1N
Show InChI InChI=1S/C31H28ClN5O4/c1-19-14-24(41-18-20-2-5-23(32)6-3-20)7-9-28(19)37-30(33)25(17-34-37)29(38)27-16-22-15-21(4-8-26(22)35-27)31(39)36-10-12-40-13-11-36/h2-9,14-17,35H,10-13,18,33H2,1H3
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n/an/a 3.70n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263558
PNG
(2-(4-{5-amino-4-[5-(4-methyl- piperazine-1-carbony...)
Show SMILES CN(C)C(=O)c1ccccc1Oc1ccc(c(Cl)c1)-n1ncc(C(=O)c2cc3cc(ccc3[nH]2)C(=O)N2CCN(C)CC2)c1N
Show InChI InChI=1S/C33H32ClN7O4/c1-38(2)33(44)23-6-4-5-7-29(23)45-22-9-11-28(25(34)18-22)41-31(35)24(19-36-41)30(42)27-17-21-16-20(8-10-26(21)37-27)32(43)40-14-12-39(3)13-15-40/h4-11,16-19,37H,12-15,35H2,1-3H3
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n/an/a 4.20n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM317621
PNG
(US9624201, Compound 10 | {5-Amino-1- [4-(2,3- difl...)
Show SMILES Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(cccc3[nH]2)-c2cn[nH]c2)c1N
Show InChI InChI=1S/C28H18F2N6O2/c1-15-10-17(38-25-7-3-5-21(29)26(25)30)8-9-24(15)36-28(31)20(14-34-36)27(37)23-11-19-18(16-12-32-33-13-16)4-2-6-22(19)35-23/h2-14H,31H2,1H3
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n/an/a 4.21n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...


US Patent US9624201 (2017)


Article DOI: 10.1021/jm050483n
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263541
PNG
(US9556150, i-29 | {5-amino-1-[4-(2,3-difluoro- phe...)
Show SMILES Nc1c(cnn1-c1ccc(Oc2cccc(F)c2F)cc1O)C(=O)c1cc2cc(ccc2[nH]1)C(=O)N1CCOCC1
Show InChI InChI=1S/C29H23F2N5O5/c30-20-2-1-3-25(26(20)31)41-18-5-7-23(24(37)14-18)36-28(32)19(15-33-36)27(38)22-13-17-12-16(4-6-21(17)34-22)29(39)35-8-10-40-11-9-35/h1-7,12-15,34,37H,8-11,32H2
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n/an/a 4.30n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263514
PNG
(US9556150, i-2 | {5-amino-1-[4-(2-fluoro- phenoxy)...)
Show SMILES Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(ccc3[nH]2)C(=O)N2CCOCC2)c1N
Show InChI InChI=1S/C30H26FN5O4/c1-18-14-21(40-27-5-3-2-4-23(27)31)7-9-26(18)36-29(32)22(17-33-36)28(37)25-16-20-15-19(6-8-24(20)34-25)30(38)35-10-12-39-13-11-35/h2-9,14-17,34H,10-13,32H2,1H3
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n/an/a 4.60n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263548
PNG
(2-{5-amino-1-[4-(3-cyano- phenoxy)-2-methyl-phenyl...)
Show SMILES Cc1cc(Oc2cccc(c2)C#N)ccc1-n1ncc(C(=O)c2cc3cc(ccc3[nH]2)C(=O)NCCN)c1N
Show InChI InChI=1S/C29H25N7O3/c1-17-11-22(39-21-4-2-3-18(12-21)15-31)6-8-26(17)36-28(32)23(16-34-36)27(37)25-14-20-13-19(5-7-24(20)35-25)29(38)33-10-9-30/h2-8,11-14,16,35H,9-10,30,32H2,1H3,(H,33,38)
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n/an/a 5n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50444358
PNG
(CHEMBL3094437)
Show SMILES NCCC(NC(=O)c1ccc(Cl)c(NC(=O)c2cc3cnc(nc3[nH]c2=O)N2CC3CCC(C2)O3)c1)c1ccccc1
Show InChI InChI=1S/C30H30ClN7O4/c31-23-9-6-18(27(39)34-24(10-11-32)17-4-2-1-3-5-17)13-25(23)35-28(40)22-12-19-14-33-30(37-26(19)36-29(22)41)38-15-20-7-8-21(16-38)42-20/h1-6,9,12-14,20-21,24H,7-8,10-11,15-16,32H2,(H,34,39)(H,35,40)(H,33,36,37,41)
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of DYRK1A (unknown origin)


Bioorg Med Chem Lett 23: 6610-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.055
BindingDB Entry DOI: 10.7270/Q20G3MNJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM352194
PNG
(US9802920, Compound I-18 | {5-Amino-1-[4-(2,3-difl...)
Show SMILES Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2nc3ccccc3[nH]2)c1N
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n/an/a 5n/an/an/an/an/an/a



Universita degli Studi di Firenze



Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...


J Med Chem 47: 1272-9 (2004)


Article DOI: 10.1021/jm031057+
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263567
PNG
(US9556150, i-55 | {2-[(2-{5-amino-1-[2-chloro-4- (...)
Show SMILES CN(C)C(=O)c1ccccc1Oc1ccc(c(Cl)c1)-n1ncc(C(=O)c2cc3cc(ccc3[nH]2)C(=O)NCCN(C)C(=O)OC(C)(C)C)c1N
Show InChI InChI=1S/C36H38ClN7O6/c1-36(2,3)50-35(48)43(6)16-15-39-33(46)21-11-13-27-22(17-21)18-28(41-27)31(45)25-20-40-44(32(25)38)29-14-12-23(19-26(29)37)49-30-10-8-7-9-24(30)34(47)42(4)5/h7-14,17-20,41H,15-16,38H2,1-6H3,(H,39,46)
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n/an/a 5.10n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM263530
PNG
(3-(4-{5-amino-4-[5- (morpholine-4-carbonyl)-1h- in...)
Show SMILES Cc1cc(Oc2cccc(c2)C#N)ccc1-n1ncc(C(=O)c2cc3cc(ccc3[nH]2)C(=O)N2CCOCC2)c1N
Show InChI InChI=1S/C31H26N6O4/c1-19-13-24(41-23-4-2-3-20(14-23)17-32)6-8-28(19)37-30(33)25(18-34-37)29(38)27-16-22-15-21(5-7-26(22)35-27)31(39)36-9-11-40-12-10-36/h2-8,13-16,18,35H,9-12,33H2,1H3
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n/an/a 5.20n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent


Assay Description
This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Fluorescenc...


US Patent US9556150 (2017)


Article DOI: 10.1021/jm040099a
More data for this
Ligand-Target Pair
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