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PubMed code 29485864

Compile data set for download or QSAR
Found 30 hits of Enzyme Inhibition Constant Data   
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
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244722
PNG
(CHEMBL4075976)
Show SMILES CN1c2ccccc2OC[C@H](N2CCc3c(Cl)n(Cc4ccccc4)nc3C2=O)C1=O |r|
Show InChI InChI=1S/C23H21ClN4O3/c1-26-17-9-5-6-10-19(17)31-14-18(22(26)29)27-12-11-16-20(23(27)30)25-28(21(16)24)13-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3/t18-/m0/s1
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 0.407n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244729
PNG
(CHEMBL4061975)
Show SMILES CN1c2cc(ccc2OC[C@H](N2CCc3c(Cl)n(Cc4ccccc4)nc3C2=O)C1=O)C#N |r|
Show InChI InChI=1S/C24H20ClN5O3/c1-28-18-11-16(12-26)7-8-20(18)33-14-19(23(28)31)29-10-9-17-21(24(29)32)27-30(22(17)25)13-15-5-3-2-4-6-15/h2-8,11,19H,9-10,13-14H2,1H3/t19-/m0/s1
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 0.851n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244721
PNG
(CHEMBL4100398)
Show SMILES CN1c2ccc(cc2OC[C@H](N2CCc3c(Cl)n(Cc4ccccc4)nc3C2=O)C1=O)C#N |r|
Show InChI InChI=1S/C24H20ClN5O3/c1-28-18-8-7-16(12-26)11-20(18)33-14-19(23(28)31)29-10-9-17-21(24(29)32)27-30(22(17)25)13-15-5-3-2-4-6-15/h2-8,11,19H,9-10,13-14H2,1H3/t19-/m0/s1
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 0.912n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244730
PNG
(CHEMBL4069537)
Show SMILES CNC(=O)c1ccc2N(C)C(=O)[C@H](COc2c1)N1CCc2c(Cl)n(Cc3ccccc3)nc2C1=O |r|
Show InChI InChI=1S/C25H24ClN5O4/c1-27-23(32)16-8-9-18-20(12-16)35-14-19(24(33)29(18)2)30-11-10-17-21(25(30)34)28-31(22(17)26)13-15-6-4-3-5-7-15/h3-9,12,19H,10-11,13-14H2,1-2H3,(H,27,32)/t19-/m0/s1
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 0.912n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50233225
PNG
(CHEMBL4071864)
Show SMILES CN1c2ccccc2OC[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)C1=O |r|
Show InChI InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1
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 0.977n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244765
PNG
(CHEMBL4084681)
Show SMILES CN1c2ccccc2OC[C@H](N2CCc3c(nn(Cc4ccccc4)c3C#N)C2=O)C1=O |r|
Show InChI InChI=1S/C24H21N5O3/c1-27-18-9-5-6-10-21(18)32-15-20(23(27)30)28-12-11-17-19(13-25)29(26-22(17)24(28)31)14-16-7-3-2-4-8-16/h2-10,20H,11-12,14-15H2,1H3/t20-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244763
PNG
(CHEMBL4082215)
Show SMILES CN1c2ccccc2OC[C@H](N2CCc3cn(Cc4c(F)cccc4F)nc3C2=O)C1=O |r|
Show InChI InChI=1S/C23H20F2N4O3/c1-27-18-7-2-3-8-20(18)32-13-19(22(27)30)29-10-9-14-11-28(26-21(14)23(29)31)12-15-16(24)5-4-6-17(15)25/h2-8,11,19H,9-10,12-13H2,1H3/t19-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244679
PNG
(CHEMBL4090975)
Show SMILES CN1c2ccccc2OC[C@H](N2CCc3cn(Cc4ccccc4F)nc3C2=O)C1=O |r|
Show InChI InChI=1S/C23H21FN4O3/c1-26-18-8-4-5-9-20(18)31-14-19(22(26)29)28-11-10-16-13-27(25-21(16)23(28)30)12-15-6-2-3-7-17(15)24/h2-9,13,19H,10-12,14H2,1H3/t19-/m0/s1
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 1.70n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244761
PNG
(CHEMBL4075705)
Show SMILES CN1c2ccc(cc2OC[C@H](N2CCc3cn(Cc4c(F)cccc4F)nc3C2=O)C1=O)C#N |r|
Show InChI InChI=1S/C24H19F2N5O3/c1-29-19-6-5-14(10-27)9-21(19)34-13-20(23(29)32)31-8-7-15-11-30(28-22(15)24(31)33)12-16-17(25)3-2-4-18(16)26/h2-6,9,11,20H,7-8,12-13H2,1H3/t20-/m0/s1
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 1.80n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM15003
PNG
(3-(4-{4-aminofuro[2,3-d]pyrimidin-5-yl}phenyl)-1-[...)
Show SMILES Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)c12
Show InChI InChI=1S/C20H13F4N5O2/c21-14-6-3-11(20(22,23)24)7-15(14)29-19(30)28-12-4-1-10(2-5-12)13-8-31-18-16(13)17(25)26-9-27-18/h1-9H,(H2,25,26,27)(H2,28,29,30)
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 2n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244728
PNG
(CHEMBL4102622)
Show SMILES CN1c2ccccc2OC[C@H](N2CCc3c(nn(Cc4ccccc4)c3C(N)=O)C2=O)C1=O |r|
Show InChI InChI=1S/C24H23N5O4/c1-27-17-9-5-6-10-19(17)33-14-18(23(27)31)28-12-11-16-20(24(28)32)26-29(21(16)22(25)30)13-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H2,25,30)/t18-/m0/s1
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 2.5n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244720
PNG
(CHEMBL4064701)
Show SMILES CN1c2ccccc2OC[C@H](N2CCc3c(C)n(Cc4ccccc4)nc3C2=O)C1=O |r|
Show InChI InChI=1S/C24H24N4O3/c1-16-18-12-13-27(20-15-31-21-11-7-6-10-19(21)26(2)23(20)29)24(30)22(18)25-28(16)14-17-8-4-3-5-9-17/h3-11,20H,12-15H2,1-2H3/t20-/m0/s1
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 2.60n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244731
PNG
(CHEMBL4085728)
Show SMILES CN1c2ccc(cc2OC[C@H](N2CCc3cn(Cc4ccccc4F)nc3C2=O)C1=O)C#N |r|
Show InChI InChI=1S/C24H20FN5O3/c1-28-19-7-6-15(11-26)10-21(19)33-14-20(23(28)31)30-9-8-17-13-29(27-22(17)24(30)32)12-16-4-2-3-5-18(16)25/h2-7,10,13,20H,8-9,12,14H2,1H3/t20-/m0/s1
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 3n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244766
PNG
(CHEMBL4073321)
Show SMILES CN(C)C(=O)c1ccc2N(C)C(=O)[C@H](COc2c1)N1CCc2c(Cl)n(Cc3ccccc3)nc2C1=O |r|
Show InChI InChI=1S/C26H26ClN5O4/c1-29(2)24(33)17-9-10-19-21(13-17)36-15-20(25(34)30(19)3)31-12-11-18-22(26(31)35)28-32(23(18)27)14-16-7-5-4-6-8-16/h4-10,13,20H,11-12,14-15H2,1-3H3/t20-/m0/s1
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 3.5n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244678
PNG
(CHEMBL4088216)
Show SMILES CN1c2ccccc2OC[C@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)C1=O |r|
Show InChI InChI=1S/C23H22N4O3/c1-25-18-9-5-6-10-20(18)30-15-19(22(25)28)27-12-11-17-14-26(24-21(17)23(27)29)13-16-7-3-2-4-8-16/h2-10,14,19H,11-13,15H2,1H3/t19-/m0/s1
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 3.90n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244710
PNG
(CHEMBL4071690)
Show SMILES CN1c2ccccc2OC[C@H](N2CCc3cn(Cc4cccc(F)c4)nc3C2=O)C1=O |r|
Show InChI InChI=1S/C23H21FN4O3/c1-26-18-7-2-3-8-20(18)31-14-19(22(26)29)28-10-9-16-13-27(25-21(16)23(28)30)12-15-5-4-6-17(24)11-15/h2-8,11,13,19H,9-10,12,14H2,1H3/t19-/m0/s1
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 5.10n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244711
PNG
(CHEMBL4098708)
Show SMILES CN1c2ccccc2OC[C@H](N2CCc3cn(Cc4ccc(F)cc4)nc3C2=O)C1=O |r|
Show InChI InChI=1S/C23H21FN4O3/c1-26-18-4-2-3-5-20(18)31-14-19(22(26)29)28-11-10-16-13-27(25-21(16)23(28)30)12-15-6-8-17(24)9-7-15/h2-9,13,19H,10-12,14H2,1H3/t19-/m0/s1
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 7.90n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244714
PNG
(CHEMBL4060308)
Show SMILES CN1c2ccccc2OC[C@H](N2CCc3cn(CC4CCC4)nc3C2=O)C1=O |r|
Show InChI InChI=1S/C21H24N4O3/c1-23-16-7-2-3-8-18(16)28-13-17(20(23)26)25-10-9-15-12-24(11-14-5-4-6-14)22-19(15)21(25)27/h2-3,7-8,12,14,17H,4-6,9-11,13H2,1H3/t17-/m0/s1
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 14n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244716
PNG
(CHEMBL4090065)
Show SMILES CN1c2ccccc2OC[C@H](N2CCc3cn(Cc4cccnc4)nc3C2=O)C1=O |r|
Show InChI InChI=1S/C22H21N5O3/c1-25-17-6-2-3-7-19(17)30-14-18(21(25)28)27-10-8-16-13-26(24-20(16)22(27)29)12-15-5-4-9-23-11-15/h2-7,9,11,13,18H,8,10,12,14H2,1H3/t18-/m0/s1
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 34n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244717
PNG
(CHEMBL4076592)
Show SMILES CN1c2ccccc2OC[C@H](N2CCc3cn(Cc4ccccn4)nc3C2=O)C1=O |r|
Show InChI InChI=1S/C22H21N5O3/c1-25-17-7-2-3-8-19(17)30-14-18(21(25)28)27-11-9-15-12-26(24-20(15)22(27)29)13-16-6-4-5-10-23-16/h2-8,10,12,18H,9,11,13-14H2,1H3/t18-/m0/s1
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 38n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244676
PNG
(CHEMBL4100309)
Show SMILES CN1c2ccccc2OC[C@H](N2CCn3nc(Cc4ccccc4)nc3C2=O)C1=O |r|
Show InChI InChI=1S/C22H21N5O3/c1-25-16-9-5-6-10-18(16)30-14-17(21(25)28)26-11-12-27-20(22(26)29)23-19(24-27)13-15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3/t17-/m0/s1
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 55n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244670
PNG
(CHEMBL4077039)
Show SMILES [O-][N+](=O)c1ccc2[nH]c(Cc3ccccc3)nc2c1
Show InChI InChI=1S/C14H11N3O2/c18-17(19)11-6-7-12-13(9-11)16-14(15-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,16)
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 63n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Receptor-interacting serine/threonine-protein kinase 1


(Mus musculus)		BDBM50244721
PNG
(CHEMBL4100398)
Show SMILES CN1c2ccc(cc2OC[C@H](N2CCc3c(Cl)n(Cc4ccccc4)nc3C2=O)C1=O)C#N |r|
Show InChI InChI=1S/C24H20ClN5O3/c1-28-18-8-7-16(12-26)11-20(18)33-14-19(23(28)31)29-10-9-17-21(24(29)32)27-30(22(17)25)13-15-5-3-2-4-6-15/h2-8,11,19H,9-10,13-14H2,1H3/t19-/m0/s1
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 81n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244677
PNG
(CHEMBL4066941)
Show SMILES CN1c2ccccc2OC[C@H](N2CCn3cc(Cc4ccccc4)nc3C2=O)C1=O |r|
Show InChI InChI=1S/C23H22N4O3/c1-25-18-9-5-6-10-20(18)30-15-19(22(25)28)27-12-11-26-14-17(24-21(26)23(27)29)13-16-7-3-2-4-8-16/h2-10,14,19H,11-13,15H2,1H3/t19-/m0/s1
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 107n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244777
PNG
(CHEMBL4082291)
Show SMILES CN1c2ccccc2OC[C@H](N2CCc3[nH]c(Cc4ccccc4)nc3C2=O)C1=O |r|
Show InChI InChI=1S/C23H22N4O3/c1-26-17-9-5-6-10-19(17)30-14-18(22(26)28)27-12-11-16-21(23(27)29)25-20(24-16)13-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,24,25)/t18-/m0/s1
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 117n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244762
PNG
(CHEMBL4063075)
Show SMILES CN1c2ccccc2OC[C@H](N2CCc3nn(Cc4ccccc4)cc3C2=O)C1=O |r|
Show InChI InChI=1S/C23H22N4O3/c1-25-19-9-5-6-10-21(19)30-15-20(23(25)29)27-12-11-18-17(22(27)28)14-26(24-18)13-16-7-3-2-4-8-16/h2-10,14,20H,11-13,15H2,1H3/t20-/m0/s1
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 251n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244719
PNG
(CHEMBL4079755)
Show SMILES CN1c2ccccc2OC[C@H](N2CCc3cn(CC4CCS(=O)(=O)C4)nc3C2=O)C1=O |r|
Show InChI InChI=1S/C21H24N4O5S/c1-23-16-4-2-3-5-18(16)30-12-17(20(23)26)25-8-6-15-11-24(22-19(15)21(25)27)10-14-7-9-31(28,29)13-14/h2-5,11,14,17H,6-10,12-13H2,1H3/t14?,17-/m0/s1
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 4.27E+3n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244764
PNG
(CHEMBL4097778)
Show SMILES CN1c2ccccc2OC[C@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)C1=O |r|
Show InChI InChI=1S/C22H26N4O5S/c1-24-17-4-2-3-5-19(17)31-14-18(21(24)27)26-9-6-16-13-25(23-20(16)22(26)28)12-15-7-10-32(29,30)11-8-15/h2-5,13,15,18H,6-12,14H2,1H3/t18-/m0/s1
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 6.92E+3n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244721
PNG
(CHEMBL4100398)
Show SMILES CN1c2ccc(cc2OC[C@H](N2CCc3c(Cl)n(Cc4ccccc4)nc3C2=O)C1=O)C#N |r|
Show InChI InChI=1S/C24H20ClN5O3/c1-28-18-8-7-16(12-26)11-20(18)33-14-19(23(28)31)29-10-9-17-21(24(29)32)27-30(22(17)25)13-15-5-3-2-4-6-15/h2-8,11,19H,9-10,13-14H2,1H3/t19-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of RIPK1 in human HT-29 cells assessed as decrease in TNFalpha/AT-406/zVAD-FMK-induced MLKL phosphorylation at S358 residue preincubated f...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Receptor-interacting serine/threonine-protein kinase 1


(Mus musculus)		BDBM50244721
PNG
(CHEMBL4100398)
Show SMILES CN1c2ccc(cc2OC[C@H](N2CCc3c(Cl)n(Cc4ccccc4)nc3C2=O)C1=O)C#N |r|
Show InChI InChI=1S/C24H20ClN5O3/c1-28-18-8-7-16(12-26)11-20(18)33-14-19(23(28)31)29-10-9-17-21(24(29)32)27-30(22(17)25)13-15-5-3-2-4-6-15/h2-8,11,19H,9-10,13-14H2,1H3/t19-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of RIPK1 in mouse L929 cells assessed as decrease in TNFalpha/zVAD-FMK-induced MLKL phosphorylation at S358 residue preincubated for 30 mi...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%