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Compile Data Set for Download or QSAR

Found 443 hits with Last Name = 'irie' and Initial = 't'   
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
Mu-type opioid receptor


(MOUSE)		BDBM50609010
PNG
(CHEMBL5276728)		PDB

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Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM50609010
PNG
(CHEMBL5276728)		PDB

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Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50519927
PNG
(CHEMBL4546925)
Show SMILES [H][C@]12C[C@@H]([C@H](CC)CN1CCc1c2[nH]c2cccc(OC)c12)C(=C/OC)\C(=O)OC |r|
Show InChI InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19-/m1/s1
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Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50609010
PNG
(CHEMBL5276728)		PDB

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Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50474151
PNG
(CHEMBL292521)
Show SMILES [H][C@@]12C[C@@H]([C@H](CC)CN1CCc1c2[nH]c2cccc(O)c12)C(=C/OC)\C(=O)OC
Show InChI InChI=1S/C22H28N2O4/c1-4-13-11-24-9-8-14-20-17(6-5-7-19(20)25)23-21(14)18(24)10-15(13)16(12-27-2)22(26)28-3/h5-7,12-13,15,18,23,25H,4,8-11H2,1-3H3/b16-12+/t13-,15+,18+/m1/s1
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Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50566316
PNG
(CHEMBL4859858)
Show SMILES [H][C@@]12C[C@@H]([C@@H](CC)CN1CCc1c2[nH]c2cccc(OC)c12)C(=C/OC)\C(=O)OC |r|
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Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50519927
PNG
(CHEMBL4546925)
Show SMILES [H][C@]12C[C@@H]([C@H](CC)CN1CCc1c2[nH]c2cccc(OC)c12)C(=C/OC)\C(=O)OC |r|
Show InChI InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19-/m1/s1
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Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50566317
PNG
(CHEMBL4848517)
Show SMILES [H][C@@]12C[C@@H]([C@H](CN1CCc1c2[nH]c2cccc(OC)c12)C=C)C(=C/OC)\C(=O)OC |r|
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Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50566317
PNG
(CHEMBL4848517)
Show SMILES [H][C@@]12C[C@@H]([C@H](CN1CCc1c2[nH]c2cccc(OC)c12)C=C)C(=C/OC)\C(=O)OC |r|
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Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM50519927
PNG
(CHEMBL4546925)
Show SMILES [H][C@]12C[C@@H]([C@H](CC)CN1CCc1c2[nH]c2cccc(OC)c12)C(=C/OC)\C(=O)OC |r|
Show InChI InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19-/m1/s1
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Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50474151
PNG
(CHEMBL292521)
Show SMILES [H][C@@]12C[C@@H]([C@H](CC)CN1CCc1c2[nH]c2cccc(O)c12)C(=C/OC)\C(=O)OC
Show InChI InChI=1S/C22H28N2O4/c1-4-13-11-24-9-8-14-20-17(6-5-7-19(20)25)23-21(14)18(24)10-15(13)16(12-27-2)22(26)28-3/h5-7,12-13,15,18,23,25H,4,8-11H2,1-3H3/b16-12+/t13-,15+,18+/m1/s1
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Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50609011
PNG
(CHEMBL5287921)		PDB

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Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50609011
PNG
(CHEMBL5287921)		PDB

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Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM50474151
PNG
(CHEMBL292521)
Show SMILES [H][C@@]12C[C@@H]([C@H](CC)CN1CCc1c2[nH]c2cccc(O)c12)C(=C/OC)\C(=O)OC
Show InChI InChI=1S/C22H28N2O4/c1-4-13-11-24-9-8-14-20-17(6-5-7-19(20)25)23-21(14)18(24)10-15(13)16(12-27-2)22(26)28-3/h5-7,12-13,15,18,23,25H,4,8-11H2,1-3H3/b16-12+/t13-,15+,18+/m1/s1
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Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50566316
PNG
(CHEMBL4859858)
Show SMILES [H][C@@]12C[C@@H]([C@@H](CC)CN1CCc1c2[nH]c2cccc(OC)c12)C(=C/OC)\C(=O)OC |r|
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Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM50609011
PNG
(CHEMBL5287921)		PDB

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Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM50566317
PNG
(CHEMBL4848517)
Show SMILES [H][C@@]12C[C@@H]([C@H](CN1CCc1c2[nH]c2cccc(OC)c12)C=C)C(=C/OC)\C(=O)OC |r|
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Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM50609009
PNG
(CHEMBL56717)		PDB

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Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50609009
PNG
(CHEMBL56717)		PDB

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Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM50609009
PNG
(CHEMBL56717)		PDB

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Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM50566316
PNG
(CHEMBL4859858)
Show SMILES [H][C@@]12C[C@@H]([C@@H](CC)CN1CCc1c2[nH]c2cccc(OC)c12)C(=C/OC)\C(=O)OC |r|
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM465744
PNG
(2-{3-[2-amino-6-(pyridin-4-yl)-7H- pyrrolo[2,3-d]p...)
Show SMILES Nc1nc(-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)c2cc([nH]c2n1)-c1ccncc1
Show InChI InChI=1S/C30H23FN6O2/c31-23-13-19(16-4-5-16)12-18-8-11-37(29(39)26(18)23)25-3-1-2-20(22(25)15-38)27-21-14-24(17-6-9-33-10-7-17)34-28(21)36-30(32)35-27/h1-3,6-14,16,38H,4-5,15H2,(H3,32,34,35,36)
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TBA

Assay Description
Inhibition of human BTK-A using phosphorylated substrate in presence of ATP by microplate reader assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01279
BindingDB Entry DOI: 10.7270/Q2SB49NZ
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Carna Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLT3 by colorimetric analysis

Bioorg Med Chem Lett 22: 591-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.076
BindingDB Entry DOI: 10.7270/Q2JQ11GW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50452720
PNG
(CHEMBL4212285)
Show SMILES CC(C)n1cc(Nc2nc(N)cc(n2)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)cn1
Show InChI InChI=1S/C29H28FN7O2/c1-16(2)37-14-20(13-32-37)33-29-34-24(12-26(31)35-29)21-4-3-5-25(22(21)15-38)36-9-8-18-10-19(17-6-7-17)11-23(30)27(18)28(36)39/h3-5,8-14,16-17,38H,6-7,15H2,1-2H3,(H3,31,33,34,35)
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n/an/a 0.200n/an/an/an/an/an/a



Carna Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged lambda phosphatase pre-treated N-terminal DYKDDDDK tagged and biotinylated BTK unactivated form (unknown origin) using FITC-...

Bioorg Med Chem Lett 28: 145-151 (2018)


Article DOI: 10.1016/j.bmcl.2017.11.037
BindingDB Entry DOI: 10.7270/Q2X069M2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50452701
PNG
(CHEMBL4211960)
Show SMILES Nc1cc(nc(Nc2cnn(CC(F)F)c2)n1)-c1cccc(c1CO)-n1ccc2cc(cc(F)c2c1=O)C1CC1
Show InChI InChI=1S/C28H24F3N7O2/c29-21-9-17(15-4-5-15)8-16-6-7-38(27(40)26(16)21)23-3-1-2-19(20(23)14-39)22-10-25(32)36-28(35-22)34-18-11-33-37(12-18)13-24(30)31/h1-3,6-12,15,24,39H,4-5,13-14H2,(H3,32,34,35,36)
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Carna Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged lambda phosphatase pre-treated N-terminal DYKDDDDK tagged and biotinylated BTK unactivated form (unknown origin) using FITC-...

Bioorg Med Chem Lett 28: 145-151 (2018)


Article DOI: 10.1016/j.bmcl.2017.11.037
BindingDB Entry DOI: 10.7270/Q2X069M2
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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US Patent
n/an/a 0.210n/an/an/an/an/an/a



CARNA BIOSCIENCES, INC.

US Patent


Assay Description
The kinase activity was measured using QuickScout Screening Assist (trade mark) MSA (commercially available kit manufactured by Carna Biosciences, In...

US Patent US10793575 (2020)


BindingDB Entry DOI: 10.7270/Q2RV0RSG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM468314
PNG
(2-{3-[2-amino-6- (1,1-dioxido-3,6- dihydro-2H- thi...)
Show SMILES Nc1nc(-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)c2cc([nH]c2n1)C1=CCS(=O)(=O)CC1 |t:39|
Show InChI InChI=1S/C30H26FN5O4S/c31-23-13-19(16-4-5-16)12-18-6-9-36(29(38)26(18)23)25-3-1-2-20(22(25)15-37)27-21-14-24(33-28(21)35-30(32)34-27)17-7-10-41(39,40)11-8-17/h1-3,6-7,9,12-14,16,37H,4-5,8,10-11,15H2,(H3,32,33,34,35)
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n/an/a 0.25n/an/an/an/an/an/a



CARNA BIOSCIENCES, INC.

US Patent


Assay Description
The kinase activity was measured using QuickScout Screening Assist (trade mark) MSA (commercially available kit manufactured by Carna Biosciences, In...

US Patent US10793575 (2020)


BindingDB Entry DOI: 10.7270/Q2RV0RSG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50452722
PNG
(CHEMBL4215160)
Show SMILES Nc1cc(nc(Nc2cnn(CC3CC3)c2)n1)-c1cccc(c1CO)-n1ccc2cc(cc(F)c2c1=O)C1CC1
Show InChI InChI=1S/C30H28FN7O2/c31-24-11-20(18-6-7-18)10-19-8-9-38(29(40)28(19)24)26-3-1-2-22(23(26)16-39)25-12-27(32)36-30(35-25)34-21-13-33-37(15-21)14-17-4-5-17/h1-3,8-13,15,17-18,39H,4-7,14,16H2,(H3,32,34,35,36)
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Carna Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged lambda phosphatase pre-treated N-terminal DYKDDDDK tagged and biotinylated BTK unactivated form (unknown origin) using FITC-...

Bioorg Med Chem Lett 28: 145-151 (2018)


Article DOI: 10.1016/j.bmcl.2017.11.037
BindingDB Entry DOI: 10.7270/Q2X069M2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50452714
PNG
(CHEMBL4213985)
Show SMILES Nc1cc(nc(Nc2cnn(c2)C2CC2)n1)-c1cccc(c1CO)-n1ccc2cc(cc(F)c2c1=O)C1CC1
Show InChI InChI=1S/C29H26FN7O2/c30-23-11-18(16-4-5-16)10-17-8-9-36(28(39)27(17)23)25-3-1-2-21(22(25)15-38)24-12-26(31)35-29(34-24)33-19-13-32-37(14-19)20-6-7-20/h1-3,8-14,16,20,38H,4-7,15H2,(H3,31,33,34,35)
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Carna Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged lambda phosphatase pre-treated N-terminal DYKDDDDK tagged and biotinylated BTK unactivated form (unknown origin) using FITC-...

Bioorg Med Chem Lett 28: 145-151 (2018)


Article DOI: 10.1016/j.bmcl.2017.11.037
BindingDB Entry DOI: 10.7270/Q2X069M2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50459581
PNG
(CHEMBL4218481)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1cccc(c1CO)-c1nc(N)nc(Nc2ccc(cc2)C(=O)N2CCOCC2)n1
Show InChI InChI=1S/C32H35N7O4/c1-32(2,3)22-11-7-20(8-12-22)28(41)35-26-6-4-5-24(25(26)19-40)27-36-30(33)38-31(37-27)34-23-13-9-21(10-14-23)29(42)39-15-17-43-18-16-39/h4-14,40H,15-19H2,1-3H3,(H,35,41)(H3,33,34,36,37,38)
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n/an/a<0.300n/an/an/an/an/an/a



Carna Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility s...

J Med Chem 61: 8917-8933 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01147
BindingDB Entry DOI: 10.7270/Q2ZS305M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM465733
PNG
(2-[3-(2-amino-6-{4-[(4-methylpiperazin- 1-yl)methy...)
Show SMILES CN1CCN(Cc2ccc(cc2)-c2cc3c(nc(N)nc3[nH]2)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)CC1
Show InChI InChI=1S/C37H36FN7O2/c1-43-13-15-44(16-14-43)20-22-5-7-24(8-6-22)31-19-28-34(41-37(39)42-35(28)40-31)27-3-2-4-32(29(27)21-46)45-12-11-25-17-26(23-9-10-23)18-30(38)33(25)36(45)47/h2-8,11-12,17-19,23,46H,9-10,13-16,20-21H2,1H3,(H3,39,40,41,42)
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n/an/a 0.330n/an/an/an/an/an/a



CARNA BIOSCIENCES, INC.

US Patent


Assay Description
The kinase activity was measured using QuickScout Screening Assist (trade mark) MSA (commercially available kit manufactured by Carna Biosciences, In...

US Patent US10793575 (2020)


BindingDB Entry DOI: 10.7270/Q2RV0RSG
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 0.330n/an/an/an/an/an/a



Carna Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility s...

J Med Chem 61: 8917-8933 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01147
BindingDB Entry DOI: 10.7270/Q2ZS305M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM468318
PNG
(2-(3-{2-amino-6-[1- (methylsulfonyl)- 1,2,3,6- tet...)
Show SMILES CS(=O)(=O)N1CCC(=CC1)c1cc2c(nc(N)nc2[nH]1)-c1cccc(c1CO)-n1ccc2cc(cc(F)c2c1=O)C1CC1 |c:7|
Show InChI InChI=1S/C31H29FN6O4S/c1-43(41,42)37-10-7-18(8-11-37)25-15-22-28(35-31(33)36-29(22)34-25)21-3-2-4-26(23(21)16-39)38-12-9-19-13-20(17-5-6-17)14-24(32)27(19)30(38)40/h2-4,7,9,12-15,17,39H,5-6,8,10-11,16H2,1H3,(H3,33,34,35,36)
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n/an/a 0.340n/an/an/an/an/an/a



CARNA BIOSCIENCES, INC.

US Patent


Assay Description
The kinase activity was measured using QuickScout Screening Assist (trade mark) MSA (commercially available kit manufactured by Carna Biosciences, In...

US Patent US10793575 (2020)


BindingDB Entry DOI: 10.7270/Q2RV0RSG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM468311
PNG
(2-{3-[2-amino-6-(4- {[4-(2-hydroxy- ethyl)piperazi...)
Show SMILES Nc1nc(-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)c2cc([nH]c2n1)-c1ccc(CN2CCN(CCO)CC2)cc1
Show InChI InChI=1S/C38H38FN7O3/c39-31-19-27(24-8-9-24)18-26-10-11-46(37(49)34(26)31)33-3-1-2-28(30(33)22-48)35-29-20-32(41-36(29)43-38(40)42-35)25-6-4-23(5-7-25)21-45-14-12-44(13-15-45)16-17-47/h1-7,10-11,18-20,24,47-48H,8-9,12-17,21-22H2,(H3,40,41,42,43)
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n/an/a 0.360n/an/an/an/an/an/a



CARNA BIOSCIENCES, INC.

US Patent


Assay Description
The kinase activity was measured using QuickScout Screening Assist (trade mark) MSA (commercially available kit manufactured by Carna Biosciences, In...

US Patent US10793575 (2020)


BindingDB Entry DOI: 10.7270/Q2RV0RSG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50459553
PNG
(CHEMBL4209441)
Show SMILES Cn1cc(Nc2nc(N)nc(n2)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)cn1
Show InChI InChI=1S/C26H23FN8O2/c1-34-12-17(11-29-34)30-26-32-23(31-25(28)33-26)18-3-2-4-21(19(18)13-36)35-8-7-15-9-16(14-5-6-14)10-20(27)22(15)24(35)37/h2-4,7-12,14,36H,5-6,13H2,1H3,(H3,28,30,31,32,33)
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n/an/a 0.390n/an/an/an/an/an/a



Carna Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility s...

J Med Chem 61: 8917-8933 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01147
BindingDB Entry DOI: 10.7270/Q2ZS305M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM468313
PNG
(2-(3-{2-amino-6- [1-(4-methylpiperazine-1- carbony...)
Show SMILES CN1CCN(CC1)C(=O)N1CCC(=CC1)c1cc2c(nc(N)nc2[nH]1)-c1cccc(c1CO)-n1ccc2cc(cc(F)c2c1=O)C1CC1 |c:13|
Show InChI InChI=1S/C36H37FN8O3/c1-42-13-15-44(16-14-42)36(48)43-10-7-22(8-11-43)29-19-26-32(40-35(38)41-33(26)39-29)25-3-2-4-30(27(25)20-46)45-12-9-23-17-24(21-5-6-21)18-28(37)31(23)34(45)47/h2-4,7,9,12,17-19,21,46H,5-6,8,10-11,13-16,20H2,1H3,(H3,38,39,40,41)
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n/an/a 0.390n/an/an/an/an/an/a



CARNA BIOSCIENCES, INC.

US Patent


Assay Description
The kinase activity was measured using QuickScout Screening Assist (trade mark) MSA (commercially available kit manufactured by Carna Biosciences, In...

US Patent US10793575 (2020)


BindingDB Entry DOI: 10.7270/Q2RV0RSG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50459578
PNG
(CHEMBL4204675)
Show SMILES Cn1cc(Nc2nc(N)nc(n2)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)cc1C#N
Show InChI InChI=1S/C28H23FN8O2/c1-36-13-18(11-19(36)12-30)32-28-34-25(33-27(31)35-28)20-3-2-4-23(21(20)14-38)37-8-7-16-9-17(15-5-6-15)10-22(29)24(16)26(37)39/h2-4,7-11,13,15,38H,5-6,14H2,1H3,(H3,31,32,33,34,35)
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n/an/a 0.390n/an/an/an/an/an/a



Carna Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility s...

J Med Chem 61: 8917-8933 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01147
BindingDB Entry DOI: 10.7270/Q2ZS305M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50452707
PNG
(CHEMBL4216609)
Show SMILES Cn1cc(Nc2nc(N)cc(n2)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)cn1
Show InChI InChI=1S/C27H24FN7O2/c1-34-13-18(12-30-34)31-27-32-22(11-24(29)33-27)19-3-2-4-23(20(19)14-36)35-8-7-16-9-17(15-5-6-15)10-21(28)25(16)26(35)37/h2-4,7-13,15,36H,5-6,14H2,1H3,(H3,29,31,32,33)
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n/an/a 0.400n/an/an/an/an/an/a



Carna Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged lambda phosphatase pre-treated N-terminal DYKDDDDK tagged and biotinylated BTK unactivated form (unknown origin) using FITC-...

Bioorg Med Chem Lett 28: 145-151 (2018)


Article DOI: 10.1016/j.bmcl.2017.11.037
BindingDB Entry DOI: 10.7270/Q2X069M2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50452709
PNG
(CHEMBL4218643)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nc(N)cc(n2)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)cc1
Show InChI InChI=1S/C34H34FN7O2/c1-40-13-15-41(16-14-40)25-9-7-24(8-10-25)37-34-38-29(19-31(36)39-34)26-3-2-4-30(27(26)20-43)42-12-11-22-17-23(21-5-6-21)18-28(35)32(22)33(42)44/h2-4,7-12,17-19,21,43H,5-6,13-16,20H2,1H3,(H3,36,37,38,39)
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Carna Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged lambda phosphatase pre-treated N-terminal DYKDDDDK tagged and biotinylated BTK unactivated form (unknown origin) using FITC-...

Bioorg Med Chem Lett 28: 145-151 (2018)


Article DOI: 10.1016/j.bmcl.2017.11.037
BindingDB Entry DOI: 10.7270/Q2X069M2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50452700
PNG
(CHEMBL4204719)
Show SMILES CCn1cc(Nc2nc(N)cc(n2)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)cn1
Show InChI InChI=1S/C28H26FN7O2/c1-2-35-14-19(13-31-35)32-28-33-23(12-25(30)34-28)20-4-3-5-24(21(20)15-37)36-9-8-17-10-18(16-6-7-16)11-22(29)26(17)27(36)38/h3-5,8-14,16,37H,2,6-7,15H2,1H3,(H3,30,32,33,34)
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Carna Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged lambda phosphatase pre-treated N-terminal DYKDDDDK tagged and biotinylated BTK unactivated form (unknown origin) using FITC-...

Bioorg Med Chem Lett 28: 145-151 (2018)


Article DOI: 10.1016/j.bmcl.2017.11.037
BindingDB Entry DOI: 10.7270/Q2X069M2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50459577
PNG
(CHEMBL4217816)
Show SMILES Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc(n1)-c1cccc(c1CO)-n1ccc2cc(cc(F)c2c1=O)C1CC1
Show InChI InChI=1S/C32H30FN7O3/c33-26-17-21(19-4-5-19)16-20-10-11-40(30(42)28(20)26)27-3-1-2-24(25(27)18-41)29-36-31(34)38-32(37-29)35-22-6-8-23(9-7-22)39-12-14-43-15-13-39/h1-3,6-11,16-17,19,41H,4-5,12-15,18H2,(H3,34,35,36,37,38)
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n/an/a 0.410n/an/an/an/an/an/a



Carna Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility s...

J Med Chem 61: 8917-8933 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01147
BindingDB Entry DOI: 10.7270/Q2ZS305M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM468320
PNG
(2-{3-[2-amino-6-(1,2,3,6- tetrahydropyridin-4-yl)-...)
Show SMILES Nc1nc(-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)c2cc([nH]c2n1)C1=CCNCC1 |t:39|
Show InChI InChI=1S/C30H27FN6O2/c31-23-13-19(16-4-5-16)12-18-8-11-37(29(39)26(18)23)25-3-1-2-20(22(25)15-38)27-21-14-24(17-6-9-33-10-7-17)34-28(21)36-30(32)35-27/h1-3,6,8,11-14,16,33,38H,4-5,7,9-10,15H2,(H3,32,34,35,36)
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n/an/a 0.410n/an/an/an/an/an/a



CARNA BIOSCIENCES, INC.

US Patent


Assay Description
The kinase activity was measured using QuickScout Screening Assist (trade mark) MSA (commercially available kit manufactured by Carna Biosciences, In...

US Patent US10793575 (2020)


BindingDB Entry DOI: 10.7270/Q2RV0RSG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM468315
PNG
(2-{3-[2-amino-6- (1-propionyl-1,2,3,6- tetrahydrop...)
Show SMILES CCC(=O)N1CCC(=CC1)c1cc2c(nc(N)nc2[nH]1)-c1cccc(c1CO)-n1ccc2cc(cc(F)c2c1=O)C1CC1 |c:7|
Show InChI InChI=1S/C33H31FN6O3/c1-2-28(42)39-11-8-19(9-12-39)26-16-23-30(37-33(35)38-31(23)36-26)22-4-3-5-27(24(22)17-41)40-13-10-20-14-21(18-6-7-18)15-25(34)29(20)32(40)43/h3-5,8,10,13-16,18,41H,2,6-7,9,11-12,17H2,1H3,(H3,35,36,37,38)
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n/an/a 0.410n/an/an/an/an/an/a



CARNA BIOSCIENCES, INC.

US Patent


Assay Description
The kinase activity was measured using QuickScout Screening Assist (trade mark) MSA (commercially available kit manufactured by Carna Biosciences, In...

US Patent US10793575 (2020)


BindingDB Entry DOI: 10.7270/Q2RV0RSG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM468308
PNG
(2-[3-(2-amino-6-{4- [(diethyl- amino)methyl]phenyl...)
Show SMILES CCN(CC)Cc1ccc(cc1)-c1cc2c(nc(N)nc2[nH]1)-c1cccc(c1CO)-n1ccc2cc(cc(F)c2c1=O)C1CC1
Show InChI InChI=1S/C36H35FN6O2/c1-3-42(4-2)19-21-8-10-23(11-9-21)30-18-27-33(40-36(38)41-34(27)39-30)26-6-5-7-31(28(26)20-44)43-15-14-24-16-25(22-12-13-22)17-29(37)32(24)35(43)45/h5-11,14-18,22,44H,3-4,12-13,19-20H2,1-2H3,(H3,38,39,40,41)
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n/an/a 0.430n/an/an/an/an/an/a



CARNA BIOSCIENCES, INC.

US Patent


Assay Description
The kinase activity was measured using QuickScout Screening Assist (trade mark) MSA (commercially available kit manufactured by Carna Biosciences, In...

US Patent US10793575 (2020)


BindingDB Entry DOI: 10.7270/Q2RV0RSG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM468307
PNG
(2-[3-(2-amino-6-{4- [(dimethyl- amino)methyl]pheny...)
Show SMILES CN(C)Cc1ccc(cc1)-c1cc2c(nc(N)nc2[nH]1)-c1cccc(c1CO)-n1ccc2cc(cc(F)c2c1=O)C1CC1
Show InChI InChI=1S/C34H31FN6O2/c1-40(2)17-19-6-8-21(9-7-19)28-16-25-31(38-34(36)39-32(25)37-28)24-4-3-5-29(26(24)18-42)41-13-12-22-14-23(20-10-11-20)15-27(35)30(22)33(41)43/h3-9,12-16,20,42H,10-11,17-18H2,1-2H3,(H3,36,37,38,39)
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n/an/a 0.430n/an/an/an/an/an/a



CARNA BIOSCIENCES, INC.

US Patent


Assay Description
The kinase activity was measured using QuickScout Screening Assist (trade mark) MSA (commercially available kit manufactured by Carna Biosciences, In...

US Patent US10793575 (2020)


BindingDB Entry DOI: 10.7270/Q2RV0RSG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK [C481S]


(Homo sapiens (Human))		BDBM465733
PNG
(2-[3-(2-amino-6-{4-[(4-methylpiperazin- 1-yl)methy...)
Show SMILES CN1CCN(Cc2ccc(cc2)-c2cc3c(nc(N)nc3[nH]2)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)CC1
Show InChI InChI=1S/C37H36FN7O2/c1-43-13-15-44(16-14-43)20-22-5-7-24(8-6-22)31-19-28-34(41-37(39)42-35(28)40-31)27-3-2-4-32(29(27)21-46)45-12-11-25-17-26(23-9-10-23)18-30(38)33(25)36(45)47/h2-8,11-12,17-19,23,46H,9-10,13-16,20-21H2,1H3,(H3,39,40,41,42)
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n/an/a 0.430n/an/an/an/an/an/a



CARNA BIOSCIENCES, INC.

US Patent


Assay Description
The kinase activity was measured using QuickScout Screening Assist (trademark) MSA (commercially available kit manufactured by Carna Biosciences, Inc...

US Patent US10793575 (2020)


BindingDB Entry DOI: 10.7270/Q2RV0RSG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM465748
PNG
(2-(3-{2-amino-6-[1-(oxetan-3-yl)-1,2,3,6-tetrahydr...)
Show SMILES Nc1nc(-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)c2cc([nH]c2n1)C1=CCN(CC1)C1COC1 |t:39|
Show InChI InChI=1S/C33H31FN6O3/c34-26-13-21(18-4-5-18)12-20-8-11-40(32(42)29(20)26)28-3-1-2-23(25(28)15-41)30-24-14-27(36-31(24)38-33(35)37-30)19-6-9-39(10-7-19)22-16-43-17-22/h1-3,6,8,11-14,18,22,41H,4-5,7,9-10,15-17H2,(H3,35,36,37,38)
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n/an/a 0.460n/an/an/an/an/an/a



CARNA BIOSCIENCES, INC.

US Patent


Assay Description
The kinase activity was measured using QuickScout Screening Assist (trade mark) MSA (commercially available kit manufactured by Carna Biosciences, In...

US Patent US10793575 (2020)


BindingDB Entry DOI: 10.7270/Q2RV0RSG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM468312
PNG
(2-[3-(2-amino-6-{4- [(3-oxopiperazin-1- yl)methyl]...)
Show SMILES Nc1nc(-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)c2cc([nH]c2n1)-c1ccc(CN2CCNC(=O)C2)cc1
Show InChI InChI=1S/C36H32FN7O3/c37-28-15-24(21-8-9-21)14-23-10-12-44(35(47)32(23)28)30-3-1-2-25(27(30)19-45)33-26-16-29(40-34(26)42-36(38)41-33)22-6-4-20(5-7-22)17-43-13-11-39-31(46)18-43/h1-7,10,12,14-16,21,45H,8-9,11,13,17-19H2,(H,39,46)(H3,38,40,41,42)
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n/an/a 0.470n/an/an/an/an/an/a



CARNA BIOSCIENCES, INC.

US Patent


Assay Description
The kinase activity was measured using QuickScout Screening Assist (trade mark) MSA (commercially available kit manufactured by Carna Biosciences, In...

US Patent US10793575 (2020)


BindingDB Entry DOI: 10.7270/Q2RV0RSG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM468319
PNG
(2-{3-[2-amino-6-(1- ethyl-1,2,3,6- tetrahydropyrid...)
Show SMILES CCN1CCC(=CC1)c1cc2c(nc(N)nc2[nH]1)-c1cccc(c1CO)-n1ccc2cc(cc(F)c2c1=O)C1CC1 |c:5|
Show InChI InChI=1S/C32H31FN6O2/c1-2-38-11-8-19(9-12-38)26-16-23-29(36-32(34)37-30(23)35-26)22-4-3-5-27(24(22)17-40)39-13-10-20-14-21(18-6-7-18)15-25(33)28(20)31(39)41/h3-5,8,10,13-16,18,40H,2,6-7,9,11-12,17H2,1H3,(H3,34,35,36,37)
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n/an/a 0.470n/an/an/an/an/an/a



CARNA BIOSCIENCES, INC.

US Patent


Assay Description
The kinase activity was measured using QuickScout Screening Assist (trade mark) MSA (commercially available kit manufactured by Carna Biosciences, In...

US Patent US10793575 (2020)


BindingDB Entry DOI: 10.7270/Q2RV0RSG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM465738
PNG
(2-{3-[2-amino-6-(1-methyl-1H-pyrazol- 4-yl)-7H-pyr...)
Show SMILES Cn1cc(cn1)-c1cc2c(nc(N)nc2[nH]1)-c1cccc(c1CO)-n1ccc2cc(cc(F)c2c1=O)C1CC1
Show InChI InChI=1S/C29H24FN7O2/c1-36-13-18(12-32-36)23-11-20-26(34-29(31)35-27(20)33-23)19-3-2-4-24(21(19)14-38)37-8-7-16-9-17(15-5-6-15)10-22(30)25(16)28(37)39/h2-4,7-13,15,38H,5-6,14H2,1H3,(H3,31,33,34,35)
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n/an/a 0.490n/an/an/an/an/an/a



CARNA BIOSCIENCES, INC.

US Patent


Assay Description
The kinase activity was measured using QuickScout Screening Assist (trade mark) MSA (commercially available kit manufactured by Carna Biosciences, In...

US Patent US10793575 (2020)


BindingDB Entry DOI: 10.7270/Q2RV0RSG
More data for this
Ligand-Target Pair
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