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Compile Data Set for Download or QSAR

Found 579 hits with Last Name = 'burton' and Initial = 'b'   
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
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM105075
PNG
(CHEMBL2152708 | US8569281, 59)
Show SMILES CC(C)Oc1nccc2[nH]nc(-c3cc(C(=O)NC4COC4)n(c3)C(C)C)c12
Show InChI InChI=1S/C20H25N5O3/c1-11(2)25-8-13(7-16(25)19(26)22-14-9-27-10-14)18-17-15(23-24-18)5-6-21-20(17)28-12(3)4/h5-8,11-12,14H,9-10H2,1-4H3,(H,22,26)(H,23,24)
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 2.40n/an/an/an/an/an/an/an/a



Charles River

Curated by ChEMBL


Assay Description
Inhibition of full length wild-type LRRK2 (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr

Bioorg Med Chem Lett 27: 2520-2527 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.098
BindingDB Entry DOI: 10.7270/Q2474D0R
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50426403
PNG
(CHEMBL2326726)
Show SMILES CNc1nc(Nc2cnn(CC(C)(C)O)c2Cl)ncc1C(F)(F)F
Show InChI InChI=1S/C13H16ClF3N6O/c1-12(2,24)6-23-9(14)8(5-20-23)21-11-19-4-7(13(15,16)17)10(18-3)22-11/h4-5,24H,6H2,1-3H3,(H2,18,19,21,22)
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 9n/an/an/an/an/an/an/an/a



Charles River

Curated by ChEMBL


Assay Description
Inhibition of full length wild-type LRRK2 (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr

Bioorg Med Chem Lett 27: 2520-2527 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.098
BindingDB Entry DOI: 10.7270/Q2474D0R
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50240502
PNG
(CHEMBL4104732)
Show SMILES OC1CCN(CC1)c1nc(Nc2cccc(c2)C(F)(F)F)c2c(cc[nH]c2=O)n1
Show InChI InChI=1S/C19H18F3N5O2/c20-19(21,22)11-2-1-3-12(10-11)24-16-15-14(4-7-23-17(15)29)25-18(26-16)27-8-5-13(28)6-9-27/h1-4,7,10,13,28H,5-6,8-9H2,(H,23,29)(H,24,25,26)
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 54n/an/an/an/an/an/an/an/a



Charles River

Curated by ChEMBL


Assay Description
Inhibition of full length wild-type LRRK2 (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr

Bioorg Med Chem Lett 27: 2520-2527 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.098
BindingDB Entry DOI: 10.7270/Q2474D0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091288
PNG
(CHEMBL3582227)
Show SMILES Cn1cc(cn1)-c1cc2c(cn1)[nH]c1ncc(cc21)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1S/C26H26N6/c1-31-17-21(14-29-31)24-12-22-23-11-20(13-28-26(23)30-25(22)15-27-24)19-7-5-18(6-8-19)16-32-9-3-2-4-10-32/h5-8,11-15,17H,2-4,9-10,16H2,1H3,(H,28,30)
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n/an/a 0.310n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091302
PNG
(CHEMBL3582223)
Show SMILES C(N1CCCCC1)c1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)-c1cnco1
Show InChI InChI=1S/C25H23N5O/c1-2-8-30(9-3-1)15-17-4-6-18(7-5-17)19-10-21-20-11-22(24-14-26-16-31-24)27-13-23(20)29-25(21)28-12-19/h4-7,10-14,16H,1-3,8-9,15H2,(H,28,29)
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n/an/a 0.460n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091309
PNG
(CHEMBL3582216)
Show SMILES CCN1CCc2sc(cc2C1)-c1cnc2[nH]c3cnc(cc3c2c1)C#N
Show InChI InChI=1S/C17H23NO3/c1-10-4-6-11(7-5-10)13-8-12-9-14(19)16(18(12)2)15(13)17(20)21-3/h4-7,12-16,19H,8-9H2,1-3H3/t12-,13?,14?,15?,16?/m0/s1
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n/an/a 0.780n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091287
PNG
(CHEMBL3582228)
Show SMILES C(N1CCCCC1)c1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)-c1cccnc1
Show InChI InChI=1S/C27H25N5/c1-2-11-32(12-3-1)18-19-6-8-20(9-7-19)22-13-24-23-14-25(21-5-4-10-28-15-21)29-17-26(23)31-27(24)30-16-22/h4-10,13-17H,1-3,11-12,18H2,(H,30,31)
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n/an/a 0.950n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091300
PNG
(CHEMBL3582225)
Show SMILES C(N1CCCCC1)c1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)-c1nnco1
Show InChI InChI=1S/C24H22N6O/c1-2-8-30(9-3-1)14-16-4-6-17(7-5-16)18-10-20-19-11-21(24-29-27-15-31-24)25-13-22(19)28-23(20)26-12-18/h4-7,10-13,15H,1-3,8-9,14H2,(H,26,28)
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n/an/a 0.950n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091293
PNG
(CHEMBL3582201)
Show SMILES N#Cc1cc2c(cn1)[nH]c1ncc(cc21)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1S/C23H21N5/c24-12-19-11-20-21-10-18(13-26-23(21)27-22(20)14-25-19)17-6-4-16(5-7-17)15-28-8-2-1-3-9-28/h4-7,10-11,13-14H,1-3,8-9,15H2,(H,26,27)
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n/an/a 1n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091289
PNG
(CHEMBL3582226)
Show SMILES C(N1CCCCC1)c1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)-c1cnoc1
Show InChI InChI=1S/C25H23N5O/c1-2-8-30(9-3-1)15-17-4-6-18(7-5-17)19-10-22-21-11-23(20-13-28-31-16-20)26-14-24(21)29-25(22)27-12-19/h4-7,10-14,16H,1-3,8-9,15H2,(H,27,29)
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n/an/a 1.10n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50035709
PNG
(CHEMBL3359895)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)C#N
Show InChI InChI=1S/C22H20N6/c1-27-6-8-28(9-7-27)18-4-2-15(3-5-18)16-10-20-19-11-17(12-23)24-14-21(19)26-22(20)25-13-16/h2-5,10-11,13-14H,6-9H2,1H3,(H,25,26)
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n/an/a 1.30n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50436423
PNG
(CHEMBL2397014)
Show SMILES COc1cc(ccc1Nc1ncc(F)c(Nc2ccccc2NS(C)(=O)=O)n1)N1CCOCC1
Show InChI InChI=1S/C22H25FN6O4S/c1-32-20-13-15(29-9-11-33-12-10-29)7-8-19(20)26-22-24-14-16(23)21(27-22)25-17-5-3-4-6-18(17)28-34(2,30)31/h3-8,13-14,28H,9-12H2,1-2H3,(H2,24,25,26,27)
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n/an/a 1.30n/an/an/an/an/an/a



Charles River

Curated by ChEMBL


Assay Description
Inhibition of full length wild-type LRRK2 (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr

Bioorg Med Chem Lett 27: 2520-2527 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.098
BindingDB Entry DOI: 10.7270/Q2474D0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091301
PNG
(CHEMBL3582224)
Show SMILES C(N1CCCCC1)c1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)-c1cncs1
Show InChI InChI=1S/C25H23N5S/c1-2-8-30(9-3-1)15-17-4-6-18(7-5-17)19-10-21-20-11-22(24-14-26-16-31-24)27-13-23(20)29-25(21)28-12-19/h4-7,10-14,16H,1-3,8-9,15H2,(H,28,29)
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n/an/a 1.30n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091320
PNG
(CHEMBL3582207)
Show SMILES OC1CCN(Cc2ccc(cc2)-c2cnc3[nH]c4cnc(cc4c3c2)C#N)CC1
Show InChI InChI=1S/C14H29O19P3/c1-2-3-27-14-12(33-36(24,25)26)9(6(4-15)29-14)30-13-8(17)11(32-35(21,22)23)10(7(5-16)28-13)31-34(18,19)20/h6-17H,2-5H2,1H3,(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)/t6-,7?,8+,9+,10+,11?,12+,13+,14?/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091319
PNG
(CHEMBL3582208)
Show SMILES O[C@@H]1CCCN(Cc2ccc(cc2)-c2cnc3[nH]c4cnc(cc4c3c2)C#N)C1 |r|
Show InChI InChI=1S/C12H25O19P3/c1-25-12-10(31-34(22,23)24)7(4(2-13)27-12)28-11-6(15)9(30-33(19,20)21)8(5(3-14)26-11)29-32(16,17)18/h4-15H,2-3H2,1H3,(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t4-,5?,6+,7+,8+,9?,10+,11+,12?/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091294
PNG
(CHEMBL3582200)
Show SMILES CN1CCN(CC1)c1cccc(c1)-c1cnc2[nH]c3cnc(cc3c2c1)C#N
Show InChI InChI=1S/C22H20N6/c1-27-5-7-28(8-6-27)18-4-2-3-15(9-18)16-10-20-19-11-17(12-23)24-14-21(19)26-22(20)25-13-16/h2-4,9-11,13-14H,5-8H2,1H3,(H,25,26)
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n/an/a 1.90n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50249413
PNG
(5-amino-4-(bicyclo[2.2.1]heptan-2-ylamino)-6-morph...)
Show SMILES Nc1c(NC2CC3CCC2C3)nc(nc1N1CCOCC1)C#N |THB:3:4:10:8.7|
Show InChI InChI=1S/C16H22N6O/c17-9-13-20-15(19-12-8-10-1-2-11(12)7-10)14(18)16(21-13)22-3-5-23-6-4-22/h10-12H,1-8,18H2,(H,19,20,21)
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091292
PNG
(CHEMBL3582202)
Show SMILES C[C@H]1CCC[C@@H](C)N1Cc1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)C#N |r|
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n/an/a 2.10n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091285
PNG
(CHEMBL3582230)
Show SMILES C(N1CCCCC1)c1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)-c1cnccn1
Show InChI InChI=1S/C26H24N6/c1-2-10-32(11-3-1)17-18-4-6-19(7-5-18)20-12-22-21-13-23(25-15-27-8-9-28-25)29-16-24(21)31-26(22)30-14-20/h4-9,12-16H,1-3,10-11,17H2,(H,30,31)
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n/an/a 2.30n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091311
PNG
(CHEMBL3582215)
Show SMILES CCN1CCc2cc(ccc2C1)-c1cnc2[nH]c3cnc(cc3c2c1)C#N
Show InChI InChI=1S/C17H23NO3/c1-10-4-6-11(7-5-10)12-8-13-15(19)9-14(18(13)2)16(12)17(20)21-3/h4-7,12-16,19H,8-9H2,1-3H3/t12?,13-,14?,15+,16?/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091315
PNG
(CHEMBL3582212)
Show SMILES N#Cc1cc2c(cn1)[nH]c1ncc(cc21)-c1ccc(CN2CCC3(COC3)CC2)cc1
Show InChI InChI=1S/C17H23NO3/c1-10-4-6-11(7-5-10)12-8-13-15(19)9-14(18(13)2)16(12)17(20)21-3/h4-7,12-16,19H,8-9H2,1-3H3/t12?,13-,14?,15-,16?/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091284
PNG
(CHEMBL3582231)
Show SMILES C(N1CCCCC1)c1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)-c1ccnnc1
Show InChI InChI=1S/C26H24N6/c1-2-10-32(11-3-1)17-18-4-6-19(7-5-18)21-12-23-22-13-24(20-8-9-29-30-15-20)27-16-25(22)31-26(23)28-14-21/h4-9,12-16H,1-3,10-11,17H2,(H,28,31)
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n/an/a 2.90n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM105100
PNG
(US8569281, 110)
Show SMILES C1CCN(C1)c1cc(ccn1)-c1n[nH]c2ccnc(OC3CCOCC3)c12
Show InChI InChI=1S/C20H23N5O2/c1-2-10-25(9-1)17-13-14(3-7-21-17)19-18-16(23-24-19)4-8-22-20(18)27-15-5-11-26-12-6-15/h3-4,7-8,13,15H,1-2,5-6,9-12H2,(H,23,24)
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n/an/a 3n/an/an/an/an/an/a



Charles River

Curated by ChEMBL


Assay Description
Inhibition of full length wild-type LRRK2 (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr

Bioorg Med Chem Lett 27: 2520-2527 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.098
BindingDB Entry DOI: 10.7270/Q2474D0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091291
PNG
(CHEMBL3582203)
Show SMILES C[C@H]1C[C@@H](C)CN(Cc2ccc(cc2)-c2cnc3[nH]c4cnc(cc4c3c2)C#N)C1 |r|
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n/an/a 4.20n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091307
PNG
(CHEMBL3582218)
Show SMILES NC(=O)c1cc2c(cn1)[nH]c1ncc(cc21)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1S/C23H23N5O/c24-22(29)20-11-18-19-10-17(12-26-23(19)27-21(18)13-25-20)16-6-4-15(5-7-16)14-28-8-2-1-3-9-28/h4-7,10-13H,1-3,8-9,14H2,(H2,24,29)(H,26,27)
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n/an/a 4.30n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091322
PNG
(CHEMBL3582205)
Show SMILES CC1(C)CCN(Cc2ccc(cc2)-c2cnc3[nH]c4cnc(cc4c3c2)C#N)CC1
Show InChI InChI=1S/C20H33O19P3/c21-9-12-15(18(39-42(30,31)32)20(35-12)33-8-4-7-11-5-2-1-3-6-11)36-19-14(23)17(38-41(27,28)29)16(13(10-22)34-19)37-40(24,25)26/h1-3,5-6,12-23H,4,7-10H2,(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)/t12-,13?,14+,15+,16+,17?,18+,19+,20?/m1/s1
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n/an/a 4.40n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091318
PNG
(CHEMBL3582209)
Show SMILES FC1CCN(Cc2ccc(cc2)-c2cnc3[nH]c4cnc(cc4c3c2)C#N)CC1
Show InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1?,2?,3-,4-,5+,6?/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091283
PNG
(CHEMBL3582232)
Show SMILES C(N1CCCCC1)c1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)-c1cncnc1
Show InChI InChI=1S/C26H24N6/c1-2-8-32(9-3-1)16-18-4-6-19(7-5-18)20-10-23-22-11-24(21-12-27-17-28-13-21)29-15-25(22)31-26(23)30-14-20/h4-7,10-15,17H,1-3,8-9,16H2,(H,30,31)
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n/an/a 5.10n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091314
PNG
(CHEMBL3582213)
Show SMILES N#Cc1cc2c(cn1)[nH]c1ncc(cc21)-c1ccc(CN2CCCCC2)nc1
Show InChI InChI=1S/C17H23NO3/c1-10-4-6-11(7-5-10)12-8-13-15(19)9-14(18(13)2)16(12)17(20)21-3/h4-7,12-16,19H,8-9H2,1-3H3/t12-,13+,14?,15+,16?/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50090104
PNG
(CHEMBL3581543 | US9216988, 97)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(C2CCC2)S(=O)(=O)c2cc(Cl)cc(Cl)c2)c(F)c1
Show InChI InChI=1S/C20H21ClFNO2/c21-17-5-3-16(4-6-17)20(25)10-13-23(14-11-20)12-9-19(24)15-1-7-18(22)8-2-15/h1-8,25H,9-14H2
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n/an/a 6n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial express...

ACS Med Chem Lett 6: 276-81 (2015)


Article DOI: 10.1021/ml500420y
BindingDB Entry DOI: 10.7270/Q2TT4SPB
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50249446
PNG
(5-amino-4-(isobutylamino)-6-(piperazin-1-yl)pyrimi...)
Show SMILES CC(C)CNc1nc(nc(N2CCNCC2)c1N)C#N
Show InChI InChI=1S/C13H21N7/c1-9(2)8-17-12-11(15)13(19-10(7-14)18-12)20-5-3-16-4-6-20/h9,16H,3-6,8,15H2,1-2H3,(H,17,18,19)
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50090092
PNG
(CHEMBL3581539 | US9216988, 85)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(C2CCC2)S(=O)(=O)Cc2ccccc2Cl)c(F)c1
Show InChI InChI=1S/C24H29ClFN3O3S/c1-18(30)27-11-13-28(14-12-27)22-10-9-19(24(26)15-22)16-29(21-6-4-7-21)33(31,32)17-20-5-2-3-8-23(20)25/h2-3,5,8-10,15,21H,4,6-7,11-14,16-17H2,1H3
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n/an/a 9n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial express...

ACS Med Chem Lett 6: 276-81 (2015)


Article DOI: 10.1021/ml500420y
BindingDB Entry DOI: 10.7270/Q2TT4SPB
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50249448
PNG
(4-(4-acetylpiperazin-1-yl)-5-amino-6-(isobutylamin...)
Show SMILES CC(C)CNc1nc(nc(N2CCN(CC2)C(C)=O)c1N)C#N
Show InChI InChI=1S/C15H23N7O/c1-10(2)9-18-14-13(17)15(20-12(8-16)19-14)22-6-4-21(5-7-22)11(3)23/h10H,4-7,9,17H2,1-3H3,(H,18,19,20)
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091286
PNG
(CHEMBL3582229)
Show SMILES C(N1CCCCC1)c1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)-c1ccncc1
Show InChI InChI=1S/C27H25N5/c1-2-12-32(13-3-1)18-19-4-6-20(7-5-19)22-14-24-23-15-25(21-8-10-28-11-9-21)29-17-26(23)31-27(24)30-16-22/h4-11,14-17H,1-3,12-13,18H2,(H,30,31)
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n/an/a 9.10n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091290
PNG
(CHEMBL3582204)
Show SMILES CC1(C)CCCN(Cc2ccc(cc2)-c2cnc3[nH]c4cnc(cc4c3c2)C#N)C1
Show InChI InChI=1S/C25H25N5/c1-25(2)8-3-9-30(16-25)15-17-4-6-18(7-5-17)19-10-22-21-11-20(12-26)27-14-23(21)29-24(22)28-13-19/h4-7,10-11,13-14H,3,8-9,15-16H2,1-2H3,(H,28,29)
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n/an/a 9.40n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091321
PNG
(CHEMBL3582206)
Show SMILES CC(C)(N1CCCCC1)c1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)C#N
Show InChI InChI=1S/C34H60O38P6/c35-11-17-23(65-31-21(39)27(69-75(47,48)49)25(19(13-37)61-31)67-73(41,42)43)29(71-77(53,54)55)33(63-17)59-9-1-3-15-5-7-16(8-6-15)4-2-10-60-34-30(72-78(56,57)58)24(18(12-36)64-34)66-32-22(40)28(70-76(50,51)52)26(20(14-38)62-32)68-74(44,45)46/h5-8,17-40H,1-4,9-14H2,(H2,41,42,43)(H2,44,45,46)(H2,47,48,49)(H2,50,51,52)(H2,53,54,55)(H2,56,57,58)/t17-,18-,19?,20?,21+,22+,23+,24+,25+,26+,27?,28?,29+,30+,31+,32+,33?,34?/m1/s1
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Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50396160
PNG
(CHEMBL2171735)
Show SMILES Cc1ccccc1Nc1nc2ccc(cn2n1)-c1cc(C)c(O)c(C)c1
Show InChI InChI=1S/C21H20N4O/c1-13-6-4-5-7-18(13)22-21-23-19-9-8-16(12-25(19)24-21)17-10-14(2)20(26)15(3)11-17/h4-12,26H,1-3H3,(H,22,24)
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n/an/a 10n/an/an/an/an/an/a



Charles River

Curated by ChEMBL


Assay Description
Inhibition of full length wild-type LRRK2 (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr

Bioorg Med Chem Lett 27: 2520-2527 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.098
BindingDB Entry DOI: 10.7270/Q2474D0R
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50090086
PNG
(CHEMBL3581533 | US9216988, 92)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(C2CCC2)S(=O)(=O)Cc2ccccc2F)c(F)c1
Show InChI InChI=1S/C24H29F2N3O3S/c1-18(30)27-11-13-28(14-12-27)22-10-9-19(24(26)15-22)16-29(21-6-4-7-21)33(31,32)17-20-5-2-3-8-23(20)25/h2-3,5,8-10,15,21H,4,6-7,11-14,16-17H2,1H3
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n/an/a 10n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial express...

ACS Med Chem Lett 6: 276-81 (2015)


Article DOI: 10.1021/ml500420y
BindingDB Entry DOI: 10.7270/Q2TT4SPB
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM482159
PNG
(BDBM50401284 | GSK2578215A)
Show SMILES Fc1cc(ccn1)-c1ccc(OCc2ccccc2)c(c1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C24H18FN3O2/c25-23-14-19(10-12-27-23)18-8-9-22(30-16-17-5-2-1-3-6-17)21(13-18)24(29)28-20-7-4-11-26-15-20/h1-15H,16H2,(H,28,29)
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n/an/a 11n/an/an/an/an/an/a



Charles River

Curated by ChEMBL


Assay Description
Inhibition of full length wild-type LRRK2 (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr

Bioorg Med Chem Lett 27: 2520-2527 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.098
BindingDB Entry DOI: 10.7270/Q2474D0R
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50091322
PNG
(CHEMBL3582205)
Show SMILES CC1(C)CCN(Cc2ccc(cc2)-c2cnc3[nH]c4cnc(cc4c3c2)C#N)CC1
Show InChI InChI=1S/C20H33O19P3/c21-9-12-15(18(39-42(30,31)32)20(35-12)33-8-4-7-11-5-2-1-3-6-11)36-19-14(23)17(38-41(27,28)29)16(13(10-22)34-19)37-40(24,25)26/h1-3,5-6,12-23H,4,7-10H2,(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)/t12-,13?,14+,15+,16+,17?,18+,19+,20?/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091275
PNG
(CHEMBL3582191)
Show SMILES OCc1ccc(cc1)-c1cnc2[nH]c3cnc(cc3c2c1)C#N
Show InChI InChI=1S/C18H12N4O/c19-7-14-6-15-16-5-13(12-3-1-11(10-23)2-4-12)8-21-18(16)22-17(15)9-20-14/h1-6,8-9,23H,10H2,(H,21,22)
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n/an/a 11n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091317
PNG
(CHEMBL3582210)
Show SMILES N#CC1CCN(Cc2ccc(cc2)-c2cnc3[nH]c4cnc(cc4c3c2)C#N)CC1
Show InChI InChI=1S/C62H114O76P12/c63-15-27-39(123-55-35(71)47(131-143(87,88)89)43(31(19-67)115-55)127-139(75,76)77)51(135-147(99,100)101)59(119-27)111-9-1-5-23-13-25(7-3-11-113-61-53(137-149(105,106)107)41(29(17-65)121-61)125-57-37(73)49(133-145(93,94)95)45(33(21-69)117-57)129-141(81,82)83)26(8-4-12-114-62-54(138-150(108,109)110)42(30(18-66)122-62)126-58-38(74)50(134-146(96,97)98)46(34(22-70)118-58)130-142(84,85)86)14-24(23)6-2-10-112-60-52(136-148(102,103)104)40(28(16-64)120-60)124-56-36(72)48(132-144(90,91)92)44(32(20-68)116-56)128-140(78,79)80/h13-14,27-74H,1-12,15-22H2,(H2,75,76,77)(H2,78,79,80)(H2,81,82,83)(H2,84,85,86)(H2,87,88,89)(H2,90,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)(H2,102,103,104)(H2,105,106,107)(H2,108,109,110)/t27-,28-,29-,30-,31?,32?,33?,34?,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47?,48?,49?,50?,51+,52+,53+,54+,55+,56+,57+,58+,59?,60?,61?,62?/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50420701
PNG
(CHEMBL2087461)
Show SMILES OCCONC(=O)c1ccc2cnsc2c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C16H13FIN3O3S/c17-12-7-10(18)2-4-13(12)20-14-11(16(23)21-24-6-5-22)3-1-9-8-19-25-15(9)14/h1-4,7-8,20,22H,5-6H2,(H,21,23)
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n/an/a 12n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of MEK1 (unknown origin) by HTRF assay

Bioorg Med Chem Lett 24: 4714-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.008
BindingDB Entry DOI: 10.7270/Q20866WS
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50025224
PNG
(CHEMBL3330649)
Show SMILES OCCONC(=O)c1oc2ccncc2c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C16H13FIN3O4/c17-11-7-9(18)1-2-12(11)20-14-10-8-19-4-3-13(10)25-15(14)16(23)21-24-6-5-22/h1-4,7-8,20,22H,5-6H2,(H,21,23)
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n/an/a 12n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of MEK1 (unknown origin) by HTRF assay

Bioorg Med Chem Lett 24: 4714-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.008
BindingDB Entry DOI: 10.7270/Q20866WS
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50420692
PNG
(CHEMBL2087076)
Show SMILES OCCONC(=O)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C16H14FIN4O3/c17-12-7-9(18)1-3-14(12)20-15-10(16(24)22-25-6-5-23)2-4-13-11(15)8-19-21-13/h1-4,7-8,20,23H,5-6H2,(H,19,21)(H,22,24)
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n/an/a 13n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay

J Med Chem 55: 4594-604 (2012)


Article DOI: 10.1021/jm2017094
BindingDB Entry DOI: 10.7270/Q2BP043M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))		BDBM50249380
PNG
(5-amino-4-(cyclopentylamino)-6-morpholinopyrimidin...)
Show SMILES Nc1c(NC2CCCC2)nc(nc1N1CCOCC1)C#N
Show InChI InChI=1S/C14H20N6O/c15-9-11-18-13(17-10-3-1-2-4-10)12(16)14(19-11)20-5-7-21-8-6-20/h10H,1-8,16H2,(H,17,18,19)
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50249449
PNG
(5-Amino-4-(1,1-dioxo-tetrahydro-1lambda*6*-thiophe...)
Show SMILES CC(C)CNc1nc(nc(NC2CCS(=O)(=O)C2)c1N)C#N
Show InChI InChI=1S/C13H20N6O2S/c1-8(2)6-16-12-11(15)13(19-10(5-14)18-12)17-9-3-4-22(20,21)7-9/h8-9H,3-4,6-7,15H2,1-2H3,(H2,16,17,18,19)
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n/an/a 14n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)

Bioorg Med Chem Lett 19: 1658-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.110
BindingDB Entry DOI: 10.7270/Q2571BWR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091313
PNG
(CHEMBL3582214)
Show SMILES N#Cc1cc2c(cn1)[nH]c1ncc(cc21)-c1nc(CN2CCCCC2)cs1
Show InChI InChI=1S/C17H23NO3/c1-10-4-6-11(7-5-10)13-8-12-9-14(19)16(18(12)2)15(13)17(20)21-3/h4-7,12-16,19H,8-9H2,1-3H3/t12-,13+,14?,15?,16?/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091316
PNG
(CHEMBL3582211)
Show SMILES N#Cc1cc2c(cn1)[nH]c1ncc(cc21)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C17H23NO3/c1-10-4-6-11(7-5-10)12-8-13-15(19)9-14(18(13)2)16(12)17(20)21-3/h4-7,12-16,19H,8-9H2,1-3H3/t12-,13+,14?,15-,16?/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50091276
PNG
(CHEMBL3582190)
Show SMILES CC(=O)Nc1cccc(c1)-c1cnc2[nH]c3cnc(cc3c2c1)C#N
Show InChI InChI=1S/C19H13N5O/c1-11(25)23-14-4-2-3-12(5-14)13-6-17-16-7-15(8-20)21-10-18(16)24-19(17)22-9-13/h2-7,9-10H,1H3,(H,22,24)(H,23,25)
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n/an/a 14n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1 using biotinylated AKT substrate after 30 mins by Alphascreen biochemical assay

J Med Chem 58: 5053-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00464
BindingDB Entry DOI: 10.7270/Q2HD7XC5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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