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Compile Data Set for Download or QSAR

Found 263 hits with Last Name = 'caldwell' and Initial = 'rd'   
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
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 28: 2939-2944 (2018)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50463725
PNG
(CHEMBL4242598)
Show SMILES NC(=O)c1ccc(nc1Oc1ccc(Oc2ccccc2)cc1)N1C[C@@H]2C[C@H]1CN2C(=O)C=C
Show InChI InChI=1S/C26H24N4O4/c1-2-24(31)30-16-17-14-18(30)15-29(17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h2-13,17-18H,1,14-16H2,(H2,27,32)/t17-,18-/m0/s1
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2.20E+3n/an/an/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 28: 2939-2944 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay


Bioorg Med Chem Lett 28: 2939-2944 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50463725
PNG
(CHEMBL4242598)
Show SMILES NC(=O)c1ccc(nc1Oc1ccc(Oc2ccccc2)cc1)N1C[C@@H]2C[C@H]1CN2C(=O)C=C
Show InChI InChI=1S/C26H24N4O4/c1-2-24(31)30-16-17-14-18(30)15-29(17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h2-13,17-18H,1,14-16H2,(H2,27,32)/t17-,18-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay


Bioorg Med Chem Lett 28: 2939-2944 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50466204
PNG
(CHEMBL4288997)
Show SMILES NC(=O)c1ccc(nc1Nc1ccc(cc1)N1CCC(F)(F)CC1)N1CC[C@@H](C1)NC(=O)C=C
Show InChI InChI=1S/C24H28F2N6O2/c1-2-21(33)28-17-9-12-32(15-17)20-8-7-19(22(27)34)23(30-20)29-16-3-5-18(6-4-16)31-13-10-24(25,26)11-14-31/h2-8,17H,1,9-15H2,(H2,27,34)(H,28,33)(H,29,30)/t17-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay


Bioorg Med Chem Lett 28: 3307-3311 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50466206
PNG
(CHEMBL4281335)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc(Nc2nc(ccc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cc1
Show InChI InChI=1S/C25H32N6O3/c1-4-23(32)27-19-11-12-30(15-19)22-10-9-21(24(26)33)25(29-22)28-18-5-7-20(8-6-18)31-13-16(2)34-17(3)14-31/h4-10,16-17,19H,1,11-15H2,2-3H3,(H2,26,33)(H,27,32)(H,28,29)/t16-,17+,19-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay


Bioorg Med Chem Lett 28: 3307-3311 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50466202
PNG
(CHEMBL4278321)
Show SMILES NC(=O)c1ccc(nc1Nc1ccc(cc1)N1CCCCC1)N1CC[C@@H](C1)NC(=O)C=C
Show InChI InChI=1S/C24H30N6O2/c1-2-22(31)26-18-12-15-30(16-18)21-11-10-20(23(25)32)24(28-21)27-17-6-8-19(9-7-17)29-13-4-3-5-14-29/h2,6-11,18H,1,3-5,12-16H2,(H2,25,32)(H,26,31)(H,27,28)/t18-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay


Bioorg Med Chem Lett 28: 3307-3311 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50463727
PNG
(CHEMBL4245727)
Show SMILES NC(=O)c1ccc(nc1Nc1ccc(cc1)C(=O)N1CCOCC1)N1CC[C@@H](C1)NC(=O)C=C
Show InChI InChI=1S/C24H28N6O4/c1-2-21(31)26-18-9-10-30(15-18)20-8-7-19(22(25)32)23(28-20)27-17-5-3-16(4-6-17)24(33)29-11-13-34-14-12-29/h2-8,18H,1,9-15H2,(H2,25,32)(H,26,31)(H,27,28)/t18-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin)


Bioorg Med Chem Lett 28: 2939-2944 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50463727
PNG
(CHEMBL4245727)
Show SMILES NC(=O)c1ccc(nc1Nc1ccc(cc1)C(=O)N1CCOCC1)N1CC[C@@H](C1)NC(=O)C=C
Show InChI InChI=1S/C24H28N6O4/c1-2-21(31)26-18-9-10-30(15-18)20-8-7-19(22(25)32)23(28-20)27-17-5-3-16(4-6-17)24(33)29-11-13-34-14-12-29/h2-8,18H,1,9-15H2,(H2,25,32)(H,26,31)(H,27,28)/t18-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay


Bioorg Med Chem Lett 28: 3307-3311 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50466208
PNG
(CHEMBL4282893)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc(Nc2nc(ccc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cn1
Show InChI InChI=1S/C24H31N7O3/c1-4-22(32)27-18-9-10-30(14-18)21-8-6-19(23(25)33)24(29-21)28-17-5-7-20(26-11-17)31-12-15(2)34-16(3)13-31/h4-8,11,15-16,18H,1,9-10,12-14H2,2-3H3,(H2,25,33)(H,27,32)(H,28,29)/t15-,16+,18-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay


Bioorg Med Chem Lett 28: 3307-3311 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50466203
PNG
(CHEMBL4286628)
Show SMILES NC(=O)c1ccc(nc1Nc1ccc(nc1)N1CCOCC1)N1CC[C@@H](C1)NC(=O)C=C
Show InChI InChI=1S/C22H27N7O3/c1-2-20(30)25-16-7-8-29(14-16)19-6-4-17(21(23)31)22(27-19)26-15-3-5-18(24-13-15)28-9-11-32-12-10-28/h2-6,13,16H,1,7-12,14H2,(H2,23,31)(H,25,30)(H,26,27)/t16-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay


Bioorg Med Chem Lett 28: 3307-3311 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50466207
PNG
(CHEMBL4278717)
Show SMILES NC(=O)c1ccc(nc1Nc1ccc(nc1)N1CCCCC1)N1CC[C@@H](C1)NC(=O)C=C
Show InChI InChI=1S/C23H29N7O2/c1-2-21(31)26-17-10-13-30(15-17)20-9-7-18(22(24)32)23(28-20)27-16-6-8-19(25-14-16)29-11-4-3-5-12-29/h2,6-9,14,17H,1,3-5,10-13,15H2,(H2,24,32)(H,26,31)(H,27,28)/t17-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay


Bioorg Med Chem Lett 28: 3307-3311 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50466205
PNG
(CHEMBL4285083)
Show SMILES CC1CN(CC(C)O1)C(=O)c1ccc(Nc2nc(ccc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cc1
Show InChI InChI=1S/C26H32N6O4/c1-4-23(33)28-20-11-12-31(15-20)22-10-9-21(24(27)34)25(30-22)29-19-7-5-18(6-8-19)26(35)32-13-16(2)36-17(3)14-32/h4-10,16-17,20H,1,11-15H2,2-3H3,(H2,27,34)(H,28,33)(H,29,30)/t16?,17?,20-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay


Bioorg Med Chem Lett 28: 3307-3311 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50463723
PNG
(CHEMBL4250200)
Show SMILES NC(=O)c1ccc(nc1Oc1ccc(Oc2ccccc2)cc1)N1CCN(CC1)C(=O)C=C
Show InChI InChI=1S/C25H24N4O4/c1-2-23(30)29-16-14-28(15-17-29)22-13-12-21(24(26)31)25(27-22)33-20-10-8-19(9-11-20)32-18-6-4-3-5-7-18/h2-13H,1,14-17H2,(H2,26,31)
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n/an/a 4.10n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay


Bioorg Med Chem Lett 28: 2939-2944 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50463729
PNG
(CHEMBL4246399)
Show SMILES NC(=O)c1ccc(nc1Oc1ccc(Oc2ccccc2)cc1)N1CC2CCC(C1)N2C(=O)C=C
Show InChI InChI=1S/C27H26N4O4/c1-2-25(32)31-18-8-9-19(31)17-30(16-18)24-15-14-23(26(28)33)27(29-24)35-22-12-10-21(11-13-22)34-20-6-4-3-5-7-20/h2-7,10-15,18-19H,1,8-9,16-17H2,(H2,28,33)
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n/an/a 4.40n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay


Bioorg Med Chem Lett 28: 2939-2944 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 4.60n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced CD69 expression incubated for 1 hr by flow cytometric analysis


Bioorg Med Chem Lett 28: 2939-2944 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 4.60n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human PBMC


Bioorg Med Chem Lett 28: 3307-3311 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50466209
PNG
(CHEMBL4290066)
Show SMILES CC(C)(C)NC(=O)c1ccc(Nc2nc(ccc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cc1
Show InChI InChI=1S/C24H30N6O3/c1-5-20(31)26-17-12-13-30(14-17)19-11-10-18(21(25)32)22(28-19)27-16-8-6-15(7-9-16)23(33)29-24(2,3)4/h5-11,17H,1,12-14H2,2-4H3,(H2,25,32)(H,26,31)(H,27,28)(H,29,33)/t17-/m0/s1
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n/an/a 7.5n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay


Bioorg Med Chem Lett 28: 3307-3311 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50463725
PNG
(CHEMBL4242598)
Show SMILES NC(=O)c1ccc(nc1Oc1ccc(Oc2ccccc2)cc1)N1C[C@@H]2C[C@H]1CN2C(=O)C=C
Show InChI InChI=1S/C26H24N4O4/c1-2-24(31)30-16-17-14-18(30)15-29(17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h2-13,17-18H,1,14-16H2,(H2,27,32)/t17-,18-/m0/s1
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n/an/a 9.70n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced CD69 expression incubated for 1 hr by flow cytometric analysis


Bioorg Med Chem Lett 28: 2939-2944 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM378842
PNG
(US10266528, Compound 2)
Show SMILES CC(C)(C)c1noc(n1)C(=O)NCc1ccc(cc1F)-c1ccnc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C20H19FN6O3/c1-20(2,3)18-26-17(30-27-18)16(28)23-9-11-5-4-10(8-13(11)21)12-6-7-22-15-14(12)24-19(29)25-15/h4-8H,9H2,1-3H3,(H,23,28)(H2,22,24,25,29)
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n/an/a<10n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...


US Patent US10266528 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM378843
PNG
(US10266528, Compound 18)
Show SMILES CC1(CC1)c1noc(n1)C(=O)NCc1ccc(cc1C(F)(F)F)-c1ccnc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C21H17F3N6O3/c1-20(5-6-20)18-29-17(33-30-18)16(31)26-9-11-3-2-10(8-13(11)21(22,23)24)12-4-7-25-15-14(12)27-19(32)28-15/h2-4,7-8H,5-6,9H2,1H3,(H,26,31)(H2,25,27,28,32)
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Merck Patent GmbH

US Patent


Assay Description
Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...


US Patent US10266528 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM378844
PNG
(US10266528, Compound 21)
Show SMILES CC1(C)Cc2cc3C(=O)N(CCn3c2C1)c1cc(F)cc(c1CO)-c1ccnc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C25H24FN5O3/c1-25(2)10-13-7-19-23(33)31(6-5-30(19)20(13)11-25)18-9-14(26)8-16(17(18)12-32)15-3-4-27-22-21(15)28-24(34)29-22/h3-4,7-9,32H,5-6,10-12H2,1-2H3,(H2,27,28,29,34)
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n/an/a<10n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...


US Patent US10266528 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM378841
PNG
(US10266528, Compound 16)
Show SMILES Cc1cc(c(F)cc1CNC(=O)c1nc(no1)C(C)(C)C)-c1ccnc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C21H21FN6O3/c1-10-7-13(12-5-6-23-16-15(12)25-20(30)26-16)14(22)8-11(10)9-24-17(29)18-27-19(28-31-18)21(2,3)4/h5-8H,9H2,1-4H3,(H,24,29)(H2,23,25,26,30)
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Merck Patent GmbH

US Patent


Assay Description
Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...


US Patent US10266528 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM378839
PNG
(US10266528, Compound 23)
Show SMILES Cc1cc(ccc1CNC(=O)c1nc(no1)C(C)(C)C)-c1ccnc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C21H22N6O3/c1-11-9-12(14-7-8-22-16-15(14)24-20(29)25-16)5-6-13(11)10-23-17(28)18-26-19(27-30-18)21(2,3)4/h5-9H,10H2,1-4H3,(H,23,28)(H2,22,24,25,29)
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Merck Patent GmbH

US Patent


Assay Description
Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...


US Patent US10266528 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM378838
PNG
(US10266528, Compound 1)
Show SMILES CC(C)(C)c1noc(n1)C(=O)NCc1ccc(cc1C(F)(F)F)-c1ccnc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C21H19F3N6O3/c1-20(2,3)18-29-17(33-30-18)16(31)26-9-11-5-4-10(8-13(11)21(22,23)24)12-6-7-25-15-14(12)27-19(32)28-15/h4-8H,9H2,1-3H3,(H,26,31)(H2,25,27,28,32)
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n/an/a<10n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...


US Patent US10266528 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM378837
PNG
(US10266528, Compound 14)
Show SMILES CC(C)(C)c1cc(on1)C(=O)NC1CCCCc2cc(ccc12)-c1ccnc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C25H25N5O3/c1-25(2,3)20-13-19(33-30-20)23(31)27-18-7-5-4-6-14-12-15(8-9-16(14)18)17-10-11-26-22-21(17)28-24(32)29-22/h8-13,18H,4-7H2,1-3H3,(H,27,31)
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n/an/a<10n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...


US Patent US10266528 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM378836
PNG
(US10266528, Compound 11)
Show SMILES CC(C)(C)c1noc(n1)C(=O)NC1CCCCc2cc(ccc12)-c1ccnc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C24H24N6O3/c1-24(2,3)22-29-21(33-30-22)20(31)26-17-7-5-4-6-13-12-14(8-9-15(13)17)16-10-11-25-19-18(16)27-23(32)28-19/h8-12,17H,4-7H2,1-3H3,(H,26,31)
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n/an/a<10n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...


US Patent US10266528 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM378835
PNG
(US10266528, Compound 19)
Show SMILES CC(C)(C)c1nc(no1)C(=O)NCc1ccc(cc1C(F)(F)F)-c1ccnc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C21H19F3N6O3/c1-20(2,3)18-28-16(30-33-18)17(31)26-9-11-5-4-10(8-13(11)21(22,23)24)12-6-7-25-15-14(12)27-19(32)29-15/h4-8H,9H2,1-3H3,(H,26,31)(H2,25,27,29,32)
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n/an/a<10n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...


US Patent US10266528 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM378834
PNG
(US10266528, Compound 12 | US10266528, Compound 13)
Show SMILES CC(C)(C)c1noc(n1)C(=O)NC1CCCCc2cc(ccc12)-c1ccnc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C24H24N6O3/c1-24(2,3)22-29-21(33-30-22)20(31)26-17-7-5-4-6-13-12-14(8-9-15(13)17)16-10-11-25-19-18(16)27-23(32)28-19/h8-12,17H,4-7H2,1-3H3,(H,26,31)
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n/an/a<10n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...


US Patent US10266528 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM378840
PNG
(US10266528, Compound 17)
Show SMILES CC(C)(C)c1noc(n1)C(=O)NCc1ccc(cc1C1CC1)-c1ccnc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C23H24N6O3/c1-23(2,3)21-28-20(32-29-21)19(30)25-11-14-7-6-13(10-16(14)12-4-5-12)15-8-9-24-18-17(15)26-22(31)27-18/h6-10,12H,4-5,11H2,1-3H3,(H,25,30)(H2,24,26,27,31)
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n/an/a<10n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...


US Patent US10266528 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50463728
PNG
(CHEMBL4246409)
Show SMILES NC(=O)c1ccc(nc1Oc1ccc(Oc2ccccc2)cc1)N1C[C@H]2C[C@@H]1CN2C(=O)C=C
Show InChI InChI=1S/C26H24N4O4/c1-2-24(31)30-16-17-14-18(30)15-29(17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h2-13,17-18H,1,14-16H2,(H2,27,32)/t17-,18-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay


Bioorg Med Chem Lett 28: 2939-2944 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50463733
PNG
(CHEMBL4243203)
Show SMILES NC(=O)c1ccc(N[C@@H]2CCN(C2)C(=O)C=C)nc1Oc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H24N4O4/c1-2-23(30)29-15-14-17(16-29)27-22-13-12-21(24(26)31)25(28-22)33-20-10-8-19(9-11-20)32-18-6-4-3-5-7-18/h2-13,17H,1,14-16H2,(H2,26,31)(H,27,28)/t17-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay


Bioorg Med Chem Lett 28: 2939-2944 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human WBC


Bioorg Med Chem Lett 28: 3307-3311 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50466206
PNG
(CHEMBL4281335)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc(Nc2nc(ccc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cc1
Show InChI InChI=1S/C25H32N6O3/c1-4-23(32)27-19-11-12-30(15-19)22-10-9-21(24(26)33)25(29-22)28-18-5-7-20(8-6-18)31-13-16(2)34-17(3)14-31/h4-10,16-17,19H,1,11-15H2,2-3H3,(H2,26,33)(H,27,32)(H,28,29)/t16-,17+,19-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human PBMC


Bioorg Med Chem Lett 28: 3307-3311 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in whole blood (unknown origin)


Bioorg Med Chem Lett 28: 2939-2944 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50463732
PNG
(CHEMBL4241920)
Show SMILES NC(=O)c1ccc(nc1Oc1ccc(Oc2ccccc2)cc1)N1CC[C@@H](C1)NC(=O)C=C
Show InChI InChI=1S/C25H24N4O4/c1-2-23(30)27-17-14-15-29(16-17)22-13-12-21(24(26)31)25(28-22)33-20-10-8-19(9-11-20)32-18-6-4-3-5-7-18/h2-13,17H,1,14-16H2,(H2,26,31)(H,27,30)/t17-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay


Bioorg Med Chem Lett 28: 2939-2944 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50463734
PNG
(CHEMBL4240087)
Show SMILES NC(=O)c1ccc(nc1Oc1ccc(Oc2ccccc2)cc1)N1CC2CC(C1)N2C(=O)C=C
Show InChI InChI=1S/C26H24N4O4/c1-2-24(31)30-17-14-18(30)16-29(15-17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h2-13,17-18H,1,14-16H2,(H2,27,32)
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n/an/a 32n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay


Bioorg Med Chem Lett 28: 2939-2944 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50463731
PNG
(CHEMBL4238999)
Show SMILES NC(=O)c1ccc(N[C@H]2CCN(C2)C(=O)C=C)nc1Oc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H24N4O4/c1-2-23(30)29-15-14-17(16-29)27-22-13-12-21(24(26)31)25(28-22)33-20-10-8-19(9-11-20)32-18-6-4-3-5-7-18/h2-13,17H,1,14-16H2,(H2,26,31)(H,27,28)/t17-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay


Bioorg Med Chem Lett 28: 2939-2944 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50466206
PNG
(CHEMBL4281335)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc(Nc2nc(ccc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cc1
Show InChI InChI=1S/C25H32N6O3/c1-4-23(32)27-19-11-12-30(15-19)22-10-9-21(24(26)33)25(29-22)28-18-5-7-20(8-6-18)31-13-16(2)34-17(3)14-31/h4-10,16-17,19H,1,11-15H2,2-3H3,(H2,26,33)(H,27,32)(H,28,29)/t16-,17+,19-/m0/s1
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n/an/a 52n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human WBC


Bioorg Med Chem Lett 28: 3307-3311 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM378834
PNG
(US10266528, Compound 12 | US10266528, Compound 13)
Show SMILES CC(C)(C)c1noc(n1)C(=O)NC1CCCCc2cc(ccc12)-c1ccnc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C24H24N6O3/c1-24(2,3)22-29-21(33-30-22)20(31)26-17-7-5-4-6-13-12-14(8-9-15(13)17)16-10-11-25-19-18(16)27-23(32)28-19/h8-12,17H,4-7H2,1-3H3,(H,26,31)
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n/an/a 55n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...


US Patent US10266528 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM378847
PNG
(US10266528, Compound 4)
Show SMILES Fc1cc(ccc1CNC(=O)NCC1CC2CCC1C2)-c1ccnc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C22H22FN5O2/c23-18-9-14(17-5-6-24-20-19(17)27-22(30)28-20)3-4-15(18)10-25-21(29)26-11-16-8-12-1-2-13(16)7-12/h3-6,9,12-13,16H,1-2,7-8,10-11H2,(H2,25,26,29)
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n/an/a 55n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...


US Patent US10266528 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM378851
PNG
(US10266528, Compound 6)
Show SMILES CC(C)(C)c1nc(cs1)C(=O)NCc1ccc(cc1F)-c1ccnc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C21H20FN5O2S/c1-21(2,3)19-25-15(10-30-19)18(28)24-9-12-5-4-11(8-14(12)22)13-6-7-23-17-16(13)26-20(29)27-17/h4-8,10H,9H2,1-3H3,(H,24,28)(H2,23,26,27,29)
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n/an/a 55n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...


US Patent US10266528 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM378845
PNG
(US10266528, Compound 15)
Show SMILES CC(C)(C)c1noc(n1)C(=O)NC1CCCc2cc(ccc12)-c1ccnc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C23H22N6O3/c1-23(2,3)21-28-20(32-29-21)19(30)25-16-6-4-5-12-11-13(7-8-14(12)16)15-9-10-24-18-17(15)26-22(31)27-18/h7-11,16H,4-6H2,1-3H3,(H,25,30)
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n/an/a 55n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...


US Patent US10266528 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM378849
PNG
(US10266528, Compound 22)
Show SMILES CC1(C)Cc2cc3C(=O)N(CCn3c2C1)c1cc(F)cc(c1)-c1ccnc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C24H22FN5O2/c1-24(2)11-14-9-18-22(31)29(5-6-30(18)19(14)12-24)16-8-13(7-15(25)10-16)17-3-4-26-21-20(17)27-23(32)28-21/h3-4,7-10H,5-6,11-12H2,1-2H3,(H2,26,27,28,32)
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n/an/a 55n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...


US Patent US10266528 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM378848
PNG
(US10266528, Compound 5)
Show SMILES CC(C)(C)C1CCN(C1)C(=O)NCc1ccc(cc1F)-c1ccnc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C22H24FN5O2/c1-22(2,3)15-7-9-28(12-15)21(30)25-11-14-5-4-13(10-17(14)23)16-6-8-24-19-18(16)26-20(29)27-19/h4-6,8,10,15H,7,9,11-12H2,1-3H3,(H,25,30)
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n/an/a 55n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...


US Patent US10266528 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM378846
PNG
(US10266528, Compound 3)
Show SMILES CC(C)(C)c1nc(no1)C(=O)NCc1ccc(cc1F)-c1ccnc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C20H19FN6O3/c1-20(2,3)18-25-16(27-30-18)17(28)23-9-11-5-4-10(8-13(11)21)12-6-7-22-15-14(12)24-19(29)26-15/h4-8H,9H2,1-3H3,(H,23,28)(H2,22,24,26,29)
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n/an/a 55n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...


US Patent US10266528 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50463725
PNG
(CHEMBL4242598)
Show SMILES NC(=O)c1ccc(nc1Oc1ccc(Oc2ccccc2)cc1)N1C[C@@H]2C[C@H]1CN2C(=O)C=C
Show InChI InChI=1S/C26H24N4O4/c1-2-24(31)30-16-17-14-18(30)15-29(17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h2-13,17-18H,1,14-16H2,(H2,27,32)/t17-,18-/m0/s1
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n/an/a 82n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in whole blood (unknown origin)


Bioorg Med Chem Lett 28: 2939-2944 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50463725
PNG
(CHEMBL4242598)
Show SMILES NC(=O)c1ccc(nc1Oc1ccc(Oc2ccccc2)cc1)N1C[C@@H]2C[C@H]1CN2C(=O)C=C
Show InChI InChI=1S/C26H24N4O4/c1-2-24(31)30-16-17-14-18(30)15-29(17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h2-13,17-18H,1,14-16H2,(H2,27,32)/t17-,18-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


Bioorg Med Chem Lett 28: 2939-2944 (2018)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50466207
PNG
(CHEMBL4278717)
Show SMILES NC(=O)c1ccc(nc1Nc1ccc(nc1)N1CCCCC1)N1CC[C@@H](C1)NC(=O)C=C
Show InChI InChI=1S/C23H29N7O2/c1-2-21(31)26-17-10-13-30(15-17)20-9-7-18(22(24)32)23(28-20)27-16-6-8-19(25-14-16)29-11-4-3-5-12-29/h2,6-9,14,17H,1,3-5,10-13,15H2,(H2,24,32)(H,26,31)(H,27,28)/t17-/m0/s1
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n/an/a 260n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 28: 3307-3311 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50463726
PNG
(CHEMBL4239634)
Show SMILES NC(=O)c1ccc(nc1Oc1ccc(Oc2ccccc2)cc1)N1CCC[C@H](C1)NC(=O)C=C
Show InChI InChI=1S/C26H26N4O4/c1-2-24(31)28-18-7-6-16-30(17-18)23-15-14-22(25(27)32)26(29-23)34-21-12-10-20(11-13-21)33-19-8-4-3-5-9-19/h2-5,8-15,18H,1,6-7,16-17H2,(H2,27,32)(H,28,31)/t18-/m1/s1
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EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay


Bioorg Med Chem Lett 28: 2939-2944 (2018)

More data for this
Ligand-Target Pair
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