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Compile Data Set for Download or QSAR

Found 3081 hits with Last Name = 'boyall' and Initial = 'd'   
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
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50427363
PNG
(CHEMBL2326002)
Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1Cl |r|
Show InChI InChI=1S/C20H24ClFN6O/c1-11(2)20(3,29)15-10-28(8-7-23-15)19-13(21)9-14(22)17(25-19)16-12-5-4-6-24-18(12)27-26-16/h4-6,9,11,15,23,29H,7-8,10H2,1-3H3,(H,24,26,27)/t15-,20+/m0/s1
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 0.0800n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis...

J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50427367
PNG
(CHEMBL2325998)
Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1O |r|
Show InChI InChI=1S/C20H25FN6O2/c1-11(2)20(3,29)15-10-27(8-7-22-15)19-14(28)9-13(21)17(24-19)16-12-5-4-6-23-18(12)26-25-16/h4-6,9,11,15,22,28-29H,7-8,10H2,1-3H3,(H,23,25,26)/t15-,20+/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis...

J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50427365
PNG
(CHEMBL2326000)
Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1CO |r|
Show InChI InChI=1S/C21H27FN6O2/c1-12(2)21(3,30)16-10-28(8-7-23-16)20-13(11-29)9-15(22)18(25-20)17-14-5-4-6-24-19(14)27-26-17/h4-6,9,12,16,23,29-30H,7-8,10-11H2,1-3H3,(H,24,26,27)/t16-,21+/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis...

J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50427364
PNG
(CHEMBL2326001)
Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1F |r|
Show InChI InChI=1S/C20H24F2N6O/c1-11(2)20(3,29)15-10-28(8-7-23-15)19-14(22)9-13(21)17(25-19)16-12-5-4-6-24-18(12)27-26-16/h4-6,9,11,15,23,29H,7-8,10H2,1-3H3,(H,24,26,27)/t15-,20+/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis...

J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50427370
PNG
(CHEMBL2326007)
Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|
Show InChI InChI=1S/C20H25FN6O/c1-12(2)20(3,28)15-11-27(10-9-22-15)16-7-6-14(21)18(24-16)17-13-5-4-8-23-19(13)26-25-17/h4-8,12,15,22,28H,9-11H2,1-3H3,(H,23,25,26)/t15-,20+/m0/s1
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 0.200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis...

J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50525600
PNG
(CHEMBL4469412)
Show SMILES CC(CN)(CC#C)c1cccc(c1)-c1ccnc2[nH]ncc12
Show InChI InChI=1S/C18H18N4/c1-3-8-18(2,12-19)14-6-4-5-13(10-14)15-7-9-20-17-16(15)11-21-22-17/h1,4-7,9-11H,8,12,19H2,2H3,(H,20,21,22)
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 0.200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 6...

ACS Med Chem Lett 10: 1134-1139 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00134
BindingDB Entry DOI: 10.7270/Q2NC64NR
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50525603
PNG
(CHEMBL4528271)
Show SMILES CCC(C)(CN)c1cccc(c1)-c1ccnc2[nH]nc(Cl)c12
Show InChI InChI=1S/C17H19ClN4/c1-3-17(2,10-19)12-6-4-5-11(9-12)13-7-8-20-16-14(13)15(18)21-22-16/h4-9H,3,10,19H2,1-2H3,(H,20,21,22)
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 0.300n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 6...

ACS Med Chem Lett 10: 1134-1139 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00134
BindingDB Entry DOI: 10.7270/Q2NC64NR
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50525602
PNG
(CHEMBL4569479)
Show SMILES CCC(C)(CN)c1cccc(c1)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C18H19F3N4/c1-3-17(2,10-22)12-6-4-5-11(9-12)13-7-8-23-16-14(13)15(24-25-16)18(19,20)21/h4-9H,3,10,22H2,1-2H3,(H,23,24,25)
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 0.400n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 6...

ACS Med Chem Lett 10: 1134-1139 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00134
BindingDB Entry DOI: 10.7270/Q2NC64NR
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50387328
PNG
(CHEMBL2046649)
Show SMILES CC(C)C[C@H]1CN(CCN1)c1ccc(-c2ccccc2)c(n1)C(=O)c1cccnc1N |r|
Show InChI InChI=1S/C25H29N5O/c1-17(2)15-19-16-30(14-13-27-19)22-11-10-20(18-7-4-3-5-8-18)23(29-22)24(31)21-9-6-12-28-25(21)26/h3-12,17,19,27H,13-16H2,1-2H3,(H2,26,28)/t19-/m0/s1
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 0.600n/an/an/an/an/an/an/an/a



Department of Chemistry at Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta

Bioorg Med Chem Lett 22: 4645-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.114
BindingDB Entry DOI: 10.7270/Q2TM7C65
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50525604
PNG
(CHEMBL4532737)
Show SMILES CCC(C)(CN)c1cccc(c1)-c1ccnc2[nH]nc(C)c12
Show InChI InChI=1S/C18H22N4/c1-4-18(3,11-19)14-7-5-6-13(10-14)15-8-9-20-17-16(15)12(2)21-22-17/h5-10H,4,11,19H2,1-3H3,(H,20,21,22)
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<1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 6...

ACS Med Chem Lett 10: 1134-1139 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00134
BindingDB Entry DOI: 10.7270/Q2NC64NR
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50427374
PNG
(CHEMBL2326009)
Show SMILES CC(C)[C@](C)(O)[C@@H]1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|
Show InChI InChI=1S/C20H25FN6O/c1-12(2)20(3,28)15-11-27(10-9-22-15)16-7-6-14(21)18(24-16)17-13-5-4-8-23-19(13)26-25-17/h4-8,12,15,22,28H,9-11H2,1-3H3,(H,23,25,26)/t15-,20-/m0/s1
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 1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis...

J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C epsilon type


(Homo sapiens (Human))		BDBM50427363
PNG
(CHEMBL2326002)
Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1Cl |r|
Show InChI InChI=1S/C20H24ClFN6O/c1-11(2)20(3,29)15-10-28(8-7-23-15)19-13(21)9-14(22)17(25-19)16-12-5-4-6-24-18(12)27-26-16/h4-6,9,11,15,23,29H,7-8,10H2,1-3H3,(H,24,26,27)/t15-,20+/m0/s1
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 1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PKC epsilon (unknown origin)

J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50427366
PNG
(CHEMBL2325999)
Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1C#N |r|
Show InChI InChI=1S/C21H24FN7O/c1-12(2)21(3,30)16-11-29(8-7-24-16)20-13(10-23)9-15(22)18(26-20)17-14-5-4-6-25-19(14)28-27-17/h4-6,9,12,16,24,30H,7-8,11H2,1-3H3,(H,25,27,28)/t16-,21+/m0/s1
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 1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis...

J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50525587
PNG
(CHEMBL4589844)
Show SMILES NCC1(CCC1)c1cccc(c1)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C18H17F3N4/c19-18(20,21)15-14-13(5-8-23-16(14)25-24-15)11-3-1-4-12(9-11)17(10-22)6-2-7-17/h1,3-5,8-9H,2,6-7,10,22H2,(H,23,24,25)
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 2n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 6...

ACS Med Chem Lett 10: 1134-1139 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00134
BindingDB Entry DOI: 10.7270/Q2NC64NR
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50427382
PNG
(CHEMBL2326019)
Show SMILES CC(C)C[C@H]1CN(CCN1)c1cccc(n1)-c1n[nH]c2ncccc12 |r|
Show InChI InChI=1S/C19H24N6/c1-13(2)11-14-12-25(10-9-20-14)17-7-3-6-16(22-17)18-15-5-4-8-21-19(15)24-23-18/h3-8,13-14,20H,9-12H2,1-2H3,(H,21,23,24)/t14-/m0/s1
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 2n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis...

J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50387349
PNG
(CHEMBL2046644)
Show SMILES CC(C)C[C@H]1CN(CCN1)c1ccc(Cl)c(n1)C(=O)c1cccnc1N |r|
Show InChI InChI=1S/C19H24ClN5O/c1-12(2)10-13-11-25(9-8-22-13)16-6-5-15(20)17(24-16)18(26)14-4-3-7-23-19(14)21/h3-7,12-13,22H,8-11H2,1-2H3,(H2,21,23)/t13-/m0/s1
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 2n/an/an/an/an/an/an/an/a



Department of Chemistry at Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta

Bioorg Med Chem Lett 22: 4645-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.114
BindingDB Entry DOI: 10.7270/Q2TM7C65
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50525596
PNG
(CHEMBL4590477)
Show SMILES Cc1cc(cc(c1)C1(CN)CCC1)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C19H19F3N4/c1-11-7-12(9-13(8-11)18(10-23)4-2-5-18)14-3-6-24-17-15(14)16(25-26-17)19(20,21)22/h3,6-9H,2,4-5,10,23H2,1H3,(H,24,25,26)
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 3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 6...

ACS Med Chem Lett 10: 1134-1139 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00134
BindingDB Entry DOI: 10.7270/Q2NC64NR
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50525584
PNG
(CHEMBL4453941)
Show SMILES CC(C)(C#N)c1cccc(n1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C16H14N4/c1-16(2,10-17)14-5-3-4-13(20-14)11-6-8-18-15-12(11)7-9-19-15/h3-9H,1-2H3,(H,18,19)
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 3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 6...

ACS Med Chem Lett 10: 1134-1139 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00134
BindingDB Entry DOI: 10.7270/Q2NC64NR
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50387346
PNG
(CHEMBL2046640)
Show SMILES CC(C)C[C@H]1CN(CCN1)c1cccc(n1)C(=O)c1cccnc1N |r|
Show InChI InChI=1S/C19H25N5O/c1-13(2)11-14-12-24(10-9-21-14)17-7-3-6-16(23-17)18(25)15-5-4-8-22-19(15)20/h3-8,13-14,21H,9-12H2,1-2H3,(H2,20,22)/t14-/m0/s1
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 3n/an/an/an/an/an/an/an/a



Department of Chemistry at Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta

Bioorg Med Chem Lett 22: 4645-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.114
BindingDB Entry DOI: 10.7270/Q2TM7C65
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50387330
PNG
(CHEMBL2046643)
Show SMILES CC(C)C[C@H]1CN(CCN1)c1ccc(c(n1)C(=O)c1cccnc1N)C(F)(F)F |r|
Show InChI InChI=1S/C20H24F3N5O/c1-12(2)10-13-11-28(9-8-25-13)16-6-5-15(20(21,22)23)17(27-16)18(29)14-4-3-7-26-19(14)24/h3-7,12-13,25H,8-11H2,1-2H3,(H2,24,26)/t13-/m0/s1
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 3n/an/an/an/an/an/an/an/a



Department of Chemistry at Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta

Bioorg Med Chem Lett 22: 4645-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.114
BindingDB Entry DOI: 10.7270/Q2TM7C65
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50525599
PNG
(CHEMBL4461370)
Show SMILES CCC(C)(CN)c1cccc(c1)-c1ccnc2[nH]ncc12
Show InChI InChI=1S/C17H20N4/c1-3-17(2,11-18)13-6-4-5-12(9-13)14-7-8-19-16-15(14)10-20-21-16/h4-10H,3,11,18H2,1-2H3,(H,19,20,21)
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 3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 6...

ACS Med Chem Lett 10: 1134-1139 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00134
BindingDB Entry DOI: 10.7270/Q2NC64NR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50525584
PNG
(CHEMBL4453941)
Show SMILES CC(C)(C#N)c1cccc(n1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C16H14N4/c1-16(2,10-17)14-5-3-4-13(20-14)11-6-8-18-15-12(11)7-9-19-15/h3-9H,1-2H3,(H,18,19)
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 3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)

ACS Med Chem Lett 10: 1134-1139 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00134
BindingDB Entry DOI: 10.7270/Q2NC64NR
More data for this
Ligand-Target Pair
Protein kinase C eta type


(Homo sapiens (Human))		BDBM50427363
PNG
(CHEMBL2326002)
Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1Cl |r|
Show InChI InChI=1S/C20H24ClFN6O/c1-11(2)20(3,29)15-10-28(8-7-23-15)19-13(21)9-14(22)17(25-19)16-12-5-4-6-24-18(12)27-26-16/h4-6,9,11,15,23,29H,7-8,10H2,1-3H3,(H,24,26,27)/t15-,20+/m0/s1
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 3.5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PKC eta (unknown origin)

J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50427379
PNG
(CHEMBL2326003)
Show SMILES CC(C)C[C@H]1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|
Show InChI InChI=1S/C19H23FN6/c1-12(2)10-13-11-26(9-8-21-13)16-6-5-15(20)18(23-16)17-14-4-3-7-22-19(14)25-24-17/h3-7,12-13,21H,8-11H2,1-2H3,(H,22,24,25)/t13-/m0/s1
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 4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis...

J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50387343
PNG
(CHEMBL2046637)
Show SMILES CC(C)[C@H]1CN(CCN1)c1cccc(n1)C(=O)c1cccnc1N |r|
Show InChI InChI=1S/C18H23N5O/c1-12(2)15-11-23(10-9-20-15)16-7-3-6-14(22-16)17(24)13-5-4-8-21-18(13)19/h3-8,12,15,20H,9-11H2,1-2H3,(H2,19,21)/t15-/m1/s1
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 4n/an/an/an/an/an/an/an/a



Department of Chemistry at Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta

Bioorg Med Chem Lett 22: 4645-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.114
BindingDB Entry DOI: 10.7270/Q2TM7C65
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50427383
PNG
(CHEMBL2326018)
Show SMILES CC(C)C[C@@H]1CN(CCN1)c1cccc(n1)-c1n[nH]c2ncccc12 |r|
Show InChI InChI=1S/C19H24N6/c1-13(2)11-14-12-25(10-9-20-14)17-7-3-6-16(22-17)18-15-5-4-8-21-19(15)24-23-18/h3-8,13-14,20H,9-12H2,1-2H3,(H,21,23,24)/t14-/m1/s1
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 5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis...

J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50525593
PNG
(CHEMBL4522851)
Show SMILES CCC(C)(CN)c1cc(C)cc(c1)-c1ccnc2[nH]ncc12
Show InChI InChI=1S/C18H22N4/c1-4-18(3,11-19)14-8-12(2)7-13(9-14)15-5-6-20-17-16(15)10-21-22-17/h5-10H,4,11,19H2,1-3H3,(H,20,21,22)
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 5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 6...

ACS Med Chem Lett 10: 1134-1139 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00134
BindingDB Entry DOI: 10.7270/Q2NC64NR
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50427381
PNG
(CHEMBL2326020)
Show SMILES C1CN(C[C@H](N1)c1ccccc1)c1cccc(n1)-c1n[nH]c2ncccc12 |r|
Show InChI InChI=1S/C21H20N6/c1-2-6-15(7-3-1)18-14-27(13-12-22-18)19-10-4-9-17(24-19)20-16-8-5-11-23-21(16)26-25-20/h1-11,18,22H,12-14H2,(H,23,25,26)/t18-/m0/s1
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 5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis...

J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50427378
PNG
(CHEMBL2326004)
Show SMILES CC(C)C[C@H]1CN(C[C@@H](C)N1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|
Show InChI InChI=1S/C20H25FN6/c1-12(2)9-14-11-27(10-13(3)23-14)17-7-6-16(21)19(24-17)18-15-5-4-8-22-20(15)26-25-18/h4-8,12-14,23H,9-11H2,1-3H3,(H,22,25,26)/t13-,14+/m1/s1
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 5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis...

J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50525583
PNG
(CHEMBL4461649)
Show SMILES NCC1(COC1)c1cccc(c1)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C17H15F3N4O/c18-17(19,20)14-13-12(4-5-22-15(13)24-23-14)10-2-1-3-11(6-10)16(7-21)8-25-9-16/h1-6H,7-9,21H2,(H,22,23,24)
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 6n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 6...

ACS Med Chem Lett 10: 1134-1139 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00134
BindingDB Entry DOI: 10.7270/Q2NC64NR
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1/2


(Homo sapiens (Human))		BDBM50525584
PNG
(CHEMBL4453941)
Show SMILES CC(C)(C#N)c1cccc(n1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C16H14N4/c1-16(2,10-17)14-5-3-4-13(20-14)11-6-8-18-15-12(11)7-9-19-15/h3-9H,1-2H3,(H,18,19)
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 6n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of ROCK (unknown origin) using Myelin Basic Protein as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid s...

ACS Med Chem Lett 10: 1134-1139 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00134
BindingDB Entry DOI: 10.7270/Q2NC64NR
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50387348
PNG
(CHEMBL2046642)
Show SMILES Nc1ncccc1C(=O)c1cccc(n1)N1CCN[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C21H21N5O/c22-21-16(8-5-11-24-21)20(27)17-9-4-10-19(25-17)26-13-12-23-18(14-26)15-6-2-1-3-7-15/h1-11,18,23H,12-14H2,(H2,22,24)/t18-/m1/s1
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 6n/an/an/an/an/an/an/an/a



Department of Chemistry at Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta

Bioorg Med Chem Lett 22: 4645-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.114
BindingDB Entry DOI: 10.7270/Q2TM7C65
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50387350
PNG
(CHEMBL2046646)
Show SMILES CC(C)C[C@H]1CN(CCN1)c1ccc(OC(F)F)c(n1)C(=O)c1cccnc1N |r|
Show InChI InChI=1S/C20H25F2N5O2/c1-12(2)10-13-11-27(9-8-24-13)16-6-5-15(29-20(21)22)17(26-16)18(28)14-4-3-7-25-19(14)23/h3-7,12-13,20,24H,8-11H2,1-2H3,(H2,23,25)/t13-/m0/s1
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 7n/an/an/an/an/an/an/an/a



Department of Chemistry at Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta

Bioorg Med Chem Lett 22: 4645-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.114
BindingDB Entry DOI: 10.7270/Q2TM7C65
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50525597
PNG
(CHEMBL4587816)
Show SMILES Cc1cc(cc(c1)C1(CN)COC1)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C18H17F3N4O/c1-10-4-11(6-12(5-10)17(7-22)8-26-9-17)13-2-3-23-16-14(13)15(24-25-16)18(19,20)21/h2-6H,7-9,22H2,1H3,(H,23,24,25)
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 8n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 6...

ACS Med Chem Lett 10: 1134-1139 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00134
BindingDB Entry DOI: 10.7270/Q2NC64NR
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50525601
PNG
(CHEMBL4435004)
Show SMILES NCC1(CCOCC1)c1cccc(c1)-c1ccnc2[nH]ncc12
Show InChI InChI=1S/C18H20N4O/c19-12-18(5-8-23-9-6-18)14-3-1-2-13(10-14)15-4-7-20-17-16(15)11-21-22-17/h1-4,7,10-11H,5-6,8-9,12,19H2,(H,20,21,22)
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 9n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 6...

ACS Med Chem Lett 10: 1134-1139 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00134
BindingDB Entry DOI: 10.7270/Q2NC64NR
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50427380
PNG
(CHEMBL2326021)
Show SMILES CC(C)C[C@@H]1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|
Show InChI InChI=1S/C19H23FN6/c1-12(2)10-13-11-26(9-8-21-13)16-6-5-15(20)18(23-16)17-14-4-3-7-22-19(14)25-24-17/h3-7,12-13,21H,8-11H2,1-2H3,(H,22,24,25)/t13-/m1/s1
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 9n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis...

J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM50525586
PNG
(CHEMBL4457150)
Show SMILES NCC1(CCOCC1)c1cccc(c1)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C19H19F3N4O/c20-19(21,22)16-15-14(4-7-24-17(15)26-25-16)12-2-1-3-13(10-12)18(11-23)5-8-27-9-6-18/h1-4,7,10H,5-6,8-9,11,23H2,(H,24,25,26)
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 9n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 6...

ACS Med Chem Lett 10: 1134-1139 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00134
BindingDB Entry DOI: 10.7270/Q2NC64NR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM411880
PNG
(US10392391, Compound I-O-25 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1Oc1ccccc1
Show InChI InChI=1S/C20H15N7O2/c21-8-6-13-10-24-19-17(18(22)26-27(19)12-13)20(28)25-15-11-23-9-7-16(15)29-14-4-2-1-3-5-14/h1-5,7,9-12H,6H2,(H2,22,26)(H,25,28)
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Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SW3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM411881
PNG
(US10392391, Compound I-O-26 | US10787452, Compound...)
Show SMILES COc1ccncc1NC(=O)c1c(N)nn2cc(CC#N)cnc12
Show InChI InChI=1S/C15H13N7O2/c1-24-11-3-5-18-7-10(11)20-15(23)12-13(17)21-22-8-9(2-4-16)6-19-14(12)22/h3,5-8H,2H2,1H3,(H2,17,21)(H,20,23)
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Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SW3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM411882
PNG
(US10392391, Compound I-O-27 | US10787452, Compound...)
Show SMILES COc1cc(Cl)ncc1NC(=O)c1c(N)nn2cc(CC#N)cnc12
Show InChI InChI=1S/C15H12ClN7O2/c1-25-10-4-11(16)19-6-9(10)21-15(24)12-13(18)22-23-7-8(2-3-17)5-20-14(12)23/h4-7H,2H2,1H3,(H2,18,22)(H,21,24)
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Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SW3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM411883
PNG
(US10392391, Compound I-O-28 | US10787452, Compound...)
Show SMILES CCOc1ccncc1NC(=O)c1c(N)nn2cc(CC#N)cnc12
Show InChI InChI=1S/C16H15N7O2/c1-2-25-12-4-6-19-8-11(12)21-16(24)13-14(18)22-23-9-10(3-5-17)7-20-15(13)23/h4,6-9H,2-3H2,1H3,(H2,18,22)(H,21,24)
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Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SW3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM411884
PNG
(US10392391, Compound I-O-29 | US10787452, Compound...)
Show SMILES COCCOc1ccncc1NC(=O)c1c(N)nn2cc(CC#N)cnc12
Show InChI InChI=1S/C17H17N7O3/c1-26-6-7-27-13-3-5-20-9-12(13)22-17(25)14-15(19)23-24-10-11(2-4-18)8-21-16(14)24/h3,5,8-10H,2,6-7H2,1H3,(H2,19,23)(H,22,25)
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Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SW3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM411885
PNG
(US10392391, Compound I-O-30 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OC1CCOCC1
Show InChI InChI=1S/C19H19N7O3/c20-5-1-12-9-23-18-16(17(21)25-26(18)11-12)19(27)24-14-10-22-6-2-15(14)29-13-3-7-28-8-4-13/h2,6,9-11,13H,1,3-4,7-8H2,(H2,21,25)(H,24,27)
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Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SW3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM411886
PNG
(US10392391, Compound I-O-31 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1O[C@@H]1CCOC1 |r|
Show InChI InChI=1S/C18H17N7O3/c19-4-1-11-7-22-17-15(16(20)24-25(17)9-11)18(26)23-13-8-21-5-2-14(13)28-12-3-6-27-10-12/h2,5,7-9,12H,1,3,6,10H2,(H2,20,24)(H,23,26)/t12-/m1/s1
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Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SW3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM411887
PNG
(US10392391, Compound I-O-32 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OCC1CC1
Show InChI InChI=1S/C18H17N7O2/c19-5-3-12-7-22-17-15(16(20)24-25(17)9-12)18(26)23-13-8-21-6-4-14(13)27-10-11-1-2-11/h4,6-9,11H,1-3,10H2,(H2,20,24)(H,23,26)
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Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SW3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM411888
PNG
(US10392391, Compound I-O-33 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OCCO
Show InChI InChI=1S/C16H15N7O3/c17-3-1-10-7-20-15-13(14(18)22-23(15)9-10)16(25)21-11-8-19-4-2-12(11)26-6-5-24/h2,4,7-9,24H,1,5-6H2,(H2,18,22)(H,21,25)
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Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SW3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM411889
PNG
(US10392391, Compound I-O-34 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OCC(F)(F)F
Show InChI InChI=1S/C16H12F3N7O2/c17-16(18,19)8-28-11-2-4-22-6-10(11)24-15(27)12-13(21)25-26-7-9(1-3-20)5-23-14(12)26/h2,4-7H,1,8H2,(H2,21,25)(H,24,27)
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Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SW3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM411890
PNG
(US10392391, Compound I-O-35 | US10787452, Compound...)
Show SMILES CC(C)Oc1ccncc1NC(=O)c1c(N)nn2cc(CC#N)cnc12
Show InChI InChI=1S/C17H17N7O2/c1-10(2)26-13-4-6-20-8-12(13)22-17(25)14-15(19)23-24-9-11(3-5-18)7-21-16(14)24/h4,6-10H,3H2,1-2H3,(H2,19,23)(H,22,25)
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Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SW3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM411891
PNG
(US10392391, Compound I-O-36 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OC1CCC1
Show InChI InChI=1S/C18H17N7O2/c19-6-4-11-8-22-17-15(16(20)24-25(17)10-11)18(26)23-13-9-21-7-5-14(13)27-12-2-1-3-12/h5,7-10,12H,1-4H2,(H2,20,24)(H,23,26)
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Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SW3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM411892
PNG
(US10392391, Compound I-O-37 | US10787452, Compound...)
Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OC1CCOC1
Show InChI InChI=1S/C18H17N7O3/c19-4-1-11-7-22-17-15(16(20)24-25(17)9-11)18(26)23-13-8-21-5-2-14(13)28-12-3-6-27-10-12/h2,5,7-9,12H,1,3,6,10H2,(H2,20,24)(H,23,26)
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Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SW3
More data for this
Ligand-Target Pair
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