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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
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n/an/a 0.460n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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- ...)
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n/an/a 0.5n/an/an/an/an/an/a



Hoffman-La Roche Inc.; Chugai Pharamceutical Co.

US Patent




US Patent US9802920 (2017)


BindingDB Entry DOI: 10.7270/Q29G5PXH
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
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n/an/a 0.820n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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...)
PDB
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n/an/a 1n/an/an/an/an/an/a



Hoffman-La Roche Inc.; Chugai Pharamceutical Co.

US Patent




US Patent US9802920 (2017)


BindingDB Entry DOI: 10.7270/Q29G5PXH
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
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n/an/a 1.10n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
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n/an/a 1.30n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
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n/an/a 1.30n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
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n/an/a 1.40n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
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n/an/a 1.70n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
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n/an/a 1.70n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
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n/an/a 1.80n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
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n/an/a 2.10n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
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n/an/a 2.30n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
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n/an/a 2.5n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
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n/an/a 2.60n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
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n/an/a 2.90n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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...)
PDB
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n/an/a 3n/an/an/an/an/an/a



Hoffman-La Roche Inc.; Chugai Pharamceutical Co.

US Patent




US Patent US9802920 (2017)


BindingDB Entry DOI: 10.7270/Q29G5PXH
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
PDB
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n/an/a 3.10n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
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n/an/a 3.20n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
PDB
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n/an/a 3.30n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
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n/an/a 3.5n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
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n/an/a 3.60n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
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n/an/a 3.70n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
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n/an/a 4.20n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
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n/an/a 4.21n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.; CHUGAI PHARMACEUTICAL CO.

US Patent




US Patent US9624201 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ63NB
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
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n/an/a 4.30n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
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n/an/a 4.60n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
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n/an/a 5n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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...)
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n/an/a 5n/an/an/an/an/an/a



Hoffman-La Roche Inc.; Chugai Pharamceutical Co.

US Patent




US Patent US9802920 (2017)


BindingDB Entry DOI: 10.7270/Q29G5PXH
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
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n/an/a 5.10n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
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
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n/an/a 5.20n/an/an/an/a7.15n/a



Hoffmann-La Roche Inc.; Chugai Pharmaceutical Co.

US Patent




US Patent US9556150 (2017)


BindingDB Entry DOI: 10.7270/Q2571F1S
More data for this
Ligand-Target Pair
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