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Compile Data Set for Download or QSAR

Found 199 hits with Last Name = 'credo' and Initial = 'rb'   
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
Tubulin


(Bos taurus)
BDBM50005480
PNG
((-)-combretastatin | (Z)-3'-hydroxy-3,4,4',5-tetra...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
Show InChI InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
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180n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding constant at colchicine site of bovine brain tubulin


Bioorg Med Chem Lett 12: 465-9 (2002)


BindingDB Entry DOI: 10.7270/Q2PC32W7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tubulin


(Bos taurus)
BDBM50109343
PNG
(1-Methyl-5-[(S)-5-(3,4,5-trimethoxy-phenyl)-4,5-di...)
Show SMILES COc1cc(cc(OC)c1OC)[C@H]1CN=C(O1)c1ccc2n(C)ccc2c1 |c:15|
Show InChI InChI=1S/C21H22N2O4/c1-23-8-7-13-9-14(5-6-16(13)23)21-22-12-19(27-21)15-10-17(24-2)20(26-4)18(11-15)25-3/h5-11,19H,12H2,1-4H3/t19-/m1/s1
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630n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding constant at colchicine site of bovine brain tubulin


Bioorg Med Chem Lett 12: 465-9 (2002)


BindingDB Entry DOI: 10.7270/Q2PC32W7
More data for this
Ligand-Target Pair
Tubulin


(Bos taurus)
BDBM50014846
PNG
((S)-N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-...)
Show SMILES COc1cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC |r|
Show InChI InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
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780n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding constant at colchicine site of bovine brain tubulin


Bioorg Med Chem Lett 12: 465-9 (2002)


BindingDB Entry DOI: 10.7270/Q2PC32W7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tubulin


(Bos taurus)
BDBM50109342
PNG
(1-Methyl-5-[(R)-5-(3,4,5-trimethoxy-phenyl)-4,5-di...)
Show SMILES COc1cc(cc(OC)c1OC)[C@@H]1CN=C(O1)c1ccc2n(C)ccc2c1 |c:15|
Show InChI InChI=1S/C21H22N2O4/c1-23-8-7-13-9-14(5-6-16(13)23)21-22-12-19(27-21)15-10-17(24-2)20(26-4)18(11-15)25-3/h5-11,19H,12H2,1-4H3/t19-/m0/s1
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3.69E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding constant at colchicine site of bovine brain tubulin


Bioorg Med Chem Lett 12: 465-9 (2002)


BindingDB Entry DOI: 10.7270/Q2PC32W7
More data for this
Ligand-Target Pair
Tubulin


(Bos taurus)
BDBM50012278
PNG
((2ALPHA,2''BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLAS...)
Show SMILES CC[C@]1(O)C[C@@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC |r,c:48|
Show InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding constant at colchicine site of bovine brain tubulin


Bioorg Med Chem Lett 12: 465-9 (2002)


BindingDB Entry DOI: 10.7270/Q2PC32W7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212488
PNG
(4'-{7-methoxy-6-[(2-pyrrolidin-1-yl-ethylamino)-me...)
Show SMILES COc1cc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)cc1CNCCN1CCCC1
Show InChI InChI=1S/C30H32N4O2/c1-36-28-18-26-23(16-24(28)19-31-12-15-34-13-2-3-14-34)17-27-29(32-33-30(26)27)22-6-4-20(5-7-22)21-8-10-25(35)11-9-21/h4-11,16,18,31,35H,2-3,12-15,17,19H2,1H3,(H,32,33)
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n/an/a 0.210n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212497
PNG
(CHEMBL234868 | [3-(4'-hydroxy-biphenyl-4-yl)-7-met...)
Show SMILES COc1cc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)cc1C(=O)N1CCC(O)CC1
Show InChI InChI=1S/C29H27N3O4/c1-36-26-16-23-20(14-24(26)29(35)32-12-10-22(34)11-13-32)15-25-27(30-31-28(23)25)19-4-2-17(3-5-19)18-6-8-21(33)9-7-18/h2-9,14,16,22,33-34H,10-13,15H2,1H3,(H,30,31)
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n/an/a 0.240n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212496
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-7-methoxy-1,4-dihydro...)
Show SMILES COc1cc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)cc1C(=O)N[C@H]1CC[C@H](O)CC1 |wU:30.34,wD:33.38,(18.38,-1.88,;18.38,-3.42,;19.72,-4.19,;21.04,-3.42,;22.38,-4.18,;22.38,-5.73,;23.86,-6.21,;24.77,-4.97,;26.25,-4.49,;26.25,-2.93,;24.77,-2.45,;23.85,-3.7,;27.5,-5.39,;27.33,-6.92,;28.57,-7.83,;29.98,-7.2,;30.14,-5.66,;28.89,-4.76,;31.22,-8.1,;31.06,-9.64,;32.31,-10.54,;33.71,-9.91,;34.96,-10.82,;33.87,-8.37,;32.62,-7.48,;21.05,-6.51,;19.71,-5.73,;18.38,-6.5,;18.38,-8.04,;17.05,-5.73,;15.71,-6.5,;15.72,-8.03,;14.38,-8.8,;13.05,-8.02,;11.71,-8.79,;13.06,-6.48,;14.39,-5.72,)|
Show InChI InChI=1S/C30H29N3O4/c1-37-27-16-24-20(14-25(27)30(36)31-21-8-12-23(35)13-9-21)15-26-28(32-33-29(24)26)19-4-2-17(3-5-19)18-6-10-22(34)11-7-18/h2-7,10-11,14,16,21,23,34-35H,8-9,12-13,15H2,1H3,(H,31,36)(H,32,33)/t21-,23-
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n/an/a 0.240n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212502
PNG
(4'-{6-[(2-hydroxy-ethylamino)-methyl]-7-methoxy-1,...)
Show SMILES COc1cc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)cc1CNCCO
Show InChI InChI=1S/C26H25N3O3/c1-32-24-14-22-19(12-20(24)15-27-10-11-30)13-23-25(28-29-26(22)23)18-4-2-16(3-5-18)17-6-8-21(31)9-7-17/h2-9,12,14,27,30-31H,10-11,13,15H2,1H3,(H,28,29)
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n/an/a 0.430n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212505
PNG
(4'-[7-methoxy-6-(4-methyl-piperazin-1-ylmethyl)-1,...)
Show SMILES COc1cc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)cc1CN1CCN(C)CC1
Show InChI InChI=1S/C29H30N4O2/c1-32-11-13-33(14-12-32)18-23-15-22-16-26-28(30-31-29(26)25(22)17-27(23)35-2)21-5-3-19(4-6-21)20-7-9-24(34)10-8-20/h3-10,15,17,34H,11-14,16,18H2,1-2H3,(H,30,31)
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n/an/a 0.510n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212516
PNG
(CHEMBL232808 | [3-(4'-hydroxy-biphenyl-4-yl)-7-met...)
Show SMILES COc1cc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)cc1C(=O)N1CCOCC1
Show InChI InChI=1S/C28H25N3O4/c1-34-25-16-22-20(14-23(25)28(33)31-10-12-35-13-11-31)15-24-26(29-30-27(22)24)19-4-2-17(3-5-19)18-6-8-21(32)9-7-18/h2-9,14,16,32H,10-13,15H2,1H3,(H,29,30)
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n/an/a 0.550n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212484
PNG
(4'-{6-[(4-hydroxy-cyclohexylamino)-methyl]-7-metho...)
Show SMILES COc1cc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)cc1CN[C@H]1CC[C@H](O)CC1 |wU:29.33,wD:32.37,(19.25,-18.66,;19.25,-20.2,;20.59,-20.97,;21.91,-20.2,;23.25,-20.96,;23.25,-22.51,;24.72,-22.99,;25.64,-21.74,;27.12,-21.26,;27.12,-19.71,;25.64,-19.22,;24.72,-20.48,;28.36,-22.17,;28.19,-23.7,;29.44,-24.6,;30.85,-23.98,;31.01,-22.44,;29.76,-21.54,;32.09,-24.88,;31.93,-26.41,;33.17,-27.32,;34.58,-26.69,;35.83,-27.59,;34.74,-25.15,;33.49,-24.25,;21.92,-23.28,;20.58,-22.51,;19.25,-23.28,;17.92,-22.51,;16.58,-23.28,;16.59,-24.81,;15.25,-25.58,;13.92,-24.8,;12.58,-25.56,;13.93,-23.26,;15.26,-22.5,)|
Show InChI InChI=1S/C30H31N3O3/c1-36-28-16-26-21(14-22(28)17-31-23-8-12-25(35)13-9-23)15-27-29(32-33-30(26)27)20-4-2-18(3-5-20)19-6-10-24(34)11-7-19/h2-7,10-11,14,16,23,25,31,34-35H,8-9,12-13,15,17H2,1H3,(H,32,33)/t23-,25-
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n/an/a 0.560n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212491
PNG
(CHEMBL234656 | N-[3-(4'-hydroxy-biphenyl-4-yl)-1,4...)
Show SMILES OCCNCC(=O)Nc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1
Show InChI InChI=1S/C26H24N4O3/c31-12-11-27-15-24(33)28-20-7-10-22-19(13-20)14-23-25(29-30-26(22)23)18-3-1-16(2-4-18)17-5-8-21(32)9-6-17/h1-10,13,27,31-32H,11-12,14-15H2,(H,28,33)(H,29,30)
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n/an/a 0.740n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212503
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-7-methoxy-1,4-dihydro...)
Show SMILES COc1cc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)cc1C(=O)NCCN1CCCC1
Show InChI InChI=1S/C30H30N4O3/c1-37-27-18-24-22(16-25(27)30(36)31-12-15-34-13-2-3-14-34)17-26-28(32-33-29(24)26)21-6-4-19(5-7-21)20-8-10-23(35)11-9-20/h4-11,16,18,35H,2-3,12-15,17H2,1H3,(H,31,36)(H,32,33)
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n/an/a 0.830n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212519
PNG
(1-[3-(4'-hydroxy-biphenyl-4-yl)-7-methoxy-1,4-dihy...)
Show SMILES COc1cc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)cc1CN1CCC(O)CC1
Show InChI InChI=1S/C29H29N3O3/c1-35-27-16-25-21(14-22(27)17-32-12-10-24(34)11-13-32)15-26-28(30-31-29(25)26)20-4-2-18(3-5-20)19-6-8-23(33)9-7-19/h2-9,14,16,24,33-34H,10-13,15,17H2,1H3,(H,30,31)
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n/an/a 1.10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212514
PNG
(CHEMBL234654 | N-[3-(4'-hydroxy-biphenyl-4-yl)-1,4...)
Show SMILES O[C@H]1CC[C@@H](CC1)NCC(=O)Nc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(-6.95,-26.22,;-6.96,-27.76,;-8.3,-28.52,;-8.3,-30.07,;-6.97,-30.84,;-5.63,-30.07,;-5.63,-28.54,;-6.97,-32.38,;-5.64,-33.15,;-4.3,-32.38,;-4.3,-30.84,;-2.97,-33.15,;-1.64,-32.38,;-1.64,-30.84,;-.31,-30.07,;1.03,-30.83,;1.03,-32.38,;2.5,-32.86,;3.42,-31.61,;4.9,-31.13,;4.9,-29.57,;3.42,-29.09,;2.5,-30.35,;6.14,-32.04,;5.98,-33.57,;7.22,-34.47,;8.63,-33.85,;8.79,-32.31,;7.54,-31.41,;9.87,-34.75,;9.71,-36.28,;10.95,-37.19,;12.36,-36.56,;13.61,-37.46,;12.52,-35.02,;11.27,-34.12,;-.3,-33.15,)|
Show InChI InChI=1S/C30H30N4O3/c35-24-10-5-19(6-11-24)18-1-3-20(4-2-18)29-27-16-21-15-23(9-14-26(21)30(27)34-33-29)32-28(37)17-31-22-7-12-25(36)13-8-22/h1-6,9-11,14-15,22,25,31,35-36H,7-8,12-13,16-17H2,(H,32,37)(H,33,34)/t22-,25-
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n/an/a 1.20n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204695
PNG
(4'-[6-(4-Hydroxy-cyclohexylmethyl)-1,4-dihydroinde...)
Show SMILES OC1CCN(Cc2ccc-3c(Cc4c(n[nH]c-34)-c3ccc(cc3)-c3ccc(O)cc3)c2)CC1
Show InChI InChI=1S/C28H27N3O2/c32-23-8-6-20(7-9-23)19-2-4-21(5-3-19)27-26-16-22-15-18(1-10-25(22)28(26)30-29-27)17-31-13-11-24(33)12-14-31/h1-10,15,24,32-33H,11-14,16-17H2,(H,29,30)
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
BindingDB Entry DOI: 10.7270/Q2XS5V22
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212501
PNG
(2-butylamino-N-[3-(4'-hydroxy-biphenyl-4-yl)-1,4-d...)
Show SMILES CCCCNCC(=O)Nc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1
Show InChI InChI=1S/C28H28N4O2/c1-2-3-14-29-17-26(34)30-22-10-13-24-21(15-22)16-25-27(31-32-28(24)25)20-6-4-18(5-7-20)19-8-11-23(33)12-9-19/h4-13,15,29,33H,2-3,14,16-17H2,1H3,(H,30,34)(H,31,32)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212485
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,...)
Show SMILES CNC(=O)c1ccc2Cc3c(n[nH]c3-c2c1)-c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C24H19N3O2/c1-25-24(29)18-7-6-17-12-21-22(26-27-23(21)20(17)13-18)16-4-2-14(3-5-16)15-8-10-19(28)11-9-15/h2-11,13,28H,12H2,1H3,(H,25,29)(H,26,27)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212520
PNG
(CHEMBL444630 | [3-(4'-hydroxy-biphenyl-4-yl)-7-met...)
Show SMILES COc1cc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)cc1C(=O)N1CCN(C)CC1
Show InChI InChI=1S/C29H28N4O3/c1-32-11-13-33(14-12-32)29(35)24-15-21-16-25-27(30-31-28(25)23(21)17-26(24)36-2)20-5-3-18(4-6-20)19-7-9-22(34)10-8-19/h3-10,15,17,34H,11-14,16H2,1-2H3,(H,30,31)
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n/an/a 2.30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM14606
PNG
(N-(2-chloro-4-{[(5-cyanopyrazin-2-yl)carbamoyl]ami...)
Show SMILES COc1cc(NC(=O)CN(C)C)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C17H18ClN7O3/c1-25(2)9-16(26)22-12-5-14(28-3)13(4-11(12)18)23-17(27)24-15-8-20-10(6-19)7-21-15/h4-5,7-8H,9H2,1-3H3,(H,22,26)(H2,21,23,24,27)
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n/an/a 3n/an/an/an/a7.422



Abbott Laboratories



Assay Description
Chk1 kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 5uM ATP/[gamma-33P] ATP. 33P incor...


Bioorg Med Chem Lett 16: 2293-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q26971TD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204707
PNG
(CHEMBL242754 | [3-(4'-hydroxy-biphenyl-4-yl)-1,4-d...)
Show SMILES OC1CCN(CC1)C(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1
Show InChI InChI=1S/C28H25N3O3/c32-22-8-5-18(6-9-22)17-1-3-19(4-2-17)26-25-16-21-15-20(7-10-24(21)27(25)30-29-26)28(34)31-13-11-23(33)12-14-31/h1-10,15,23,32-33H,11-14,16H2,(H,29,30)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
BindingDB Entry DOI: 10.7270/Q2XS5V22
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204697
PNG
(4'-{6-[(trans-4-hydroxy-cyclohexylamino)-methyl]-1...)
Show SMILES O[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(18.83,-48.79,;20.09,-47.9,;21.49,-48.55,;22.76,-47.66,;22.6,-46.13,;21.21,-45.48,;19.96,-46.37,;23.86,-45.24,;25.26,-45.88,;26.51,-44.99,;26.37,-43.45,;27.62,-42.56,;29.02,-43.19,;29.17,-44.74,;30.68,-45.07,;31.48,-43.74,;32.9,-43.12,;32.75,-41.58,;31.23,-41.24,;30.44,-42.57,;34.23,-43.9,;34.22,-45.44,;35.53,-46.23,;36.88,-45.47,;36.89,-43.92,;35.56,-43.15,;38.2,-46.25,;38.19,-47.78,;39.51,-48.56,;40.85,-47.8,;42.18,-48.58,;40.86,-46.25,;39.53,-45.49,;27.92,-45.63,)|
Show InChI InChI=1S/C29H29N3O2/c33-24-10-6-20(7-11-24)19-2-4-21(5-3-19)28-27-16-22-15-18(1-14-26(22)29(27)32-31-28)17-30-23-8-12-25(34)13-9-23/h1-7,10-11,14-15,23,25,30,33-34H,8-9,12-13,16-17H2,(H,31,32)/t23-,25-
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
BindingDB Entry DOI: 10.7270/Q2XS5V22
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204722
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,...)
Show SMILES CN(C)CCNC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1
Show InChI InChI=1S/C27H26N4O2/c1-31(2)14-13-28-27(33)20-9-12-23-21(15-20)16-24-25(29-30-26(23)24)19-5-3-17(4-6-19)18-7-10-22(32)11-8-18/h3-12,15,32H,13-14,16H2,1-2H3,(H,28,33)(H,29,30)
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n/an/a 4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
BindingDB Entry DOI: 10.7270/Q2XS5V22
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91827
PNG
(CHEMBL232804 | Chk1_101)
Show SMILES OCc1ccc2Cc3c([nH]nc3-c3ccc(cc3)-c3ccc(O)cc3)-c2c1
Show InChI InChI=1S/C23H18N2O2/c26-13-14-1-2-18-12-21-22(24-25-23(21)20(18)11-14)17-5-3-15(4-6-17)16-7-9-19(27)10-8-16/h1-11,26-27H,12-13H2,(H,24,25)
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n/an/a 4.40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91964
PNG
(CHEMBL391449 | Chk1_95)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(O)ccc-21
Show InChI InChI=1S/C22H16N2O2/c25-17-7-5-14(6-8-17)13-1-3-15(4-2-13)21-20-12-16-11-18(26)9-10-19(16)22(20)24-23-21/h1-11,25-26H,12H2,(H,23,24)
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n/an/a 4.40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212498
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,...)
Show SMILES OCCNC(=O)c1ccc2Cc3c(n[nH]c3-c2c1)-c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C25H21N3O3/c29-12-11-26-25(31)19-6-5-18-13-22-23(27-28-24(22)21(18)14-19)17-3-1-15(2-4-17)16-7-9-20(30)10-8-16/h1-10,14,29-30H,11-13H2,(H,26,31)(H,27,28)
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM14605
PNG
(1-(4-amino-5-chloro-2-methoxyphenyl)-3-(5-cyanopyr...)
Show SMILES COc1cc(N)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C13H11ClN6O2/c1-22-11-3-9(16)8(14)2-10(11)19-13(21)20-12-6-17-7(4-15)5-18-12/h2-3,5-6H,16H2,1H3,(H2,18,19,20,21)
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Abbott Laboratories



Assay Description
Chk1 kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 5uM ATP/[gamma-33P] ATP. 33P incor...


Bioorg Med Chem Lett 16: 2293-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q26971TD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212492
PNG
(4'-{7-[(2-dimethylamino-ethylamino)-methyl]-1,4-di...)
Show SMILES CN(C)CCNCc1ccc2Cc3c(n[nH]c3-c2c1)-c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C27H28N4O/c1-31(2)14-13-28-17-18-3-4-22-16-25-26(29-30-27(25)24(22)15-18)21-7-5-19(6-8-21)20-9-11-23(32)12-10-20/h3-12,15,28,32H,13-14,16-17H2,1-2H3,(H,29,30)
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n/an/a 5.20n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212487
PNG
(CHEMBL232391 | N-[3-(4'-hydroxy-biphenyl-4-yl)-1,4...)
Show SMILES CC(=O)Nc1cccc-2c1Cc1c(n[nH]c-21)-c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C24H19N3O2/c1-14(28)25-22-4-2-3-19-20(22)13-21-23(26-27-24(19)21)17-7-5-15(6-8-17)16-9-11-18(29)12-10-16/h2-12,29H,13H2,1H3,(H,25,28)(H,26,27)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204698
PNG
(4-{6-[(trans-4-hydroxy-cyclohexylamino)-methyl]-1,...)
Show SMILES O[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1 |wU:4.7,wD:1.0,(15.95,-23.87,;17.28,-23.1,;18.62,-23.87,;19.95,-23.1,;19.93,-21.56,;18.61,-20.79,;17.28,-21.56,;21.26,-20.78,;22.6,-21.54,;23.93,-20.77,;23.92,-19.22,;25.24,-18.45,;26.58,-19.2,;26.59,-20.75,;28.07,-21.22,;28.98,-19.97,;30.46,-19.48,;30.45,-17.92,;28.96,-17.45,;28.06,-18.71,;31.7,-20.37,;31.55,-21.91,;32.8,-22.8,;34.2,-22.17,;34.35,-20.63,;33.1,-19.74,;35.45,-23.07,;36.85,-22.43,;35.3,-24.6,;25.27,-21.53,)|
Show InChI InChI=1S/C24H25N3O3/c28-19-8-6-18(7-9-19)25-13-14-1-10-20-17(11-14)12-21-22(26-27-23(20)21)15-2-4-16(5-3-15)24(29)30/h1-5,10-11,18-19,25,28H,6-9,12-13H2,(H,26,27)(H,29,30)/t18-,19-
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n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
BindingDB Entry DOI: 10.7270/Q2XS5V22
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204694
PNG
(3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(19.77,-1.9,;21.02,-1.01,;22.42,-1.66,;23.69,-.77,;23.53,.76,;22.14,1.41,;20.89,.52,;24.79,1.65,;26.19,1.01,;26.33,-.53,;27.44,1.9,;27.3,3.44,;28.55,4.33,;29.95,3.7,;30.1,2.15,;31.61,1.81,;32.4,3.14,;33.83,3.77,;33.68,5.31,;32.16,5.65,;31.37,4.31,;35.16,2.99,;35.15,1.44,;36.46,.66,;37.81,1.42,;37.82,2.96,;36.49,3.74,;39.13,.64,;39.12,-.9,;40.44,-1.67,;41.78,-.91,;43.11,-1.69,;41.78,.63,;40.46,1.4,;28.85,1.26,)|
Show InChI InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-
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n/an/a 6.20n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
BindingDB Entry DOI: 10.7270/Q2XS5V22
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212515
PNG
(CHEMBL234482 | N-[3-(4'-hydroxy-biphenyl-4-yl)-1,4...)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(NC(=O)CNCc3ccncc3)ccc-21
Show InChI InChI=1S/C30H25N5O2/c36-25-8-5-21(6-9-25)20-1-3-22(4-2-20)29-27-16-23-15-24(7-10-26(23)30(27)35-34-29)33-28(37)18-32-17-19-11-13-31-14-12-19/h1-15,32,36H,16-18H2,(H,33,37)(H,34,35)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204714
PNG
(4'-{6-[(2-hydroxy-ethylamino)-methyl]-1,4-dihydro-...)
Show SMILES OCCNCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1
Show InChI InChI=1S/C25H23N3O2/c29-12-11-26-15-16-1-10-22-20(13-16)14-23-24(27-28-25(22)23)19-4-2-17(3-5-19)18-6-8-21(30)9-7-18/h1-10,13,26,29-30H,11-12,14-15H2,(H,27,28)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
BindingDB Entry DOI: 10.7270/Q2XS5V22
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM14626
PNG
(N-(2-chloro-4-{[(5-cyanopyrazin-2-yl)carbamoyl]ami...)
Show SMILES COc1cc(NC(=O)Cc2ccc(cc2)S(C)(=O)=O)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C22H19ClN6O5S/c1-34-19-9-17(27-21(30)7-13-3-5-15(6-4-13)35(2,32)33)16(23)8-18(19)28-22(31)29-20-12-25-14(10-24)11-26-20/h3-6,8-9,11-12H,7H2,1-2H3,(H,27,30)(H2,26,28,29,31)
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Abbott Laboratories



Assay Description
Chk1 kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 5uM ATP/[gamma-33P] ATP. 33P incor...


Bioorg Med Chem Lett 16: 2293-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q26971TD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM14717
PNG
(1-(5-chloro 2,4-dimethoxyphenyl)-3-(5-cyanopyrazin...)
Show SMILES COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl
Show InChI InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)
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n/an/a 7n/an/an/an/a7.422



Abbott Laboratories



Assay Description
Chk1 kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 5uM ATP/[gamma-33P] ATP. 33P incor...


Bioorg Med Chem Lett 16: 2293-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q26971TD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212500
PNG
(4'-{7-[(2-pyrrolidin-1-yl-ethylamino)-methyl]-1,4-...)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1ccc(CNCCN3CCCC3)cc-21
Show InChI InChI=1S/C29H30N4O/c34-25-11-9-22(10-12-25)21-5-7-23(8-6-21)28-27-18-24-4-3-20(17-26(24)29(27)32-31-28)19-30-13-16-33-14-1-2-15-33/h3-12,17,30,34H,1-2,13-16,18-19H2,(H,31,32)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204715
PNG
(4'-(6-{[(5-methyl-pyrazin-2-ylmethyl)-amino]-methy...)
Show SMILES Cc1cnc(CNCc2ccc-3c(Cc4c(n[nH]c-34)-c3ccc(cc3)-c3ccc(O)cc3)c2)cn1
Show InChI InChI=1S/C29H25N5O/c1-18-14-32-24(17-31-18)16-30-15-19-2-11-26-23(12-19)13-27-28(33-34-29(26)27)22-5-3-20(4-6-22)21-7-9-25(35)10-8-21/h2-12,14,17,30,35H,13,15-16H2,1H3,(H,33,34)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
BindingDB Entry DOI: 10.7270/Q2XS5V22
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212489
PNG
(4'-(6-(hydroxymethyl)-1,4-dihydroindeno[1,2-c]pyra...)
Show SMILES OCc1ccc-2c(Cc3c-2[nH]nc3-c2ccc(cc2)-c2ccc(O)cc2)c1
Show InChI InChI=1S/C23H18N2O2/c26-13-14-1-10-20-18(11-14)12-21-22(24-25-23(20)21)17-4-2-15(3-5-17)16-6-8-19(27)9-7-16/h1-11,26-27H,12-13H2,(H,24,25)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212495
PNG
(4'-(5-(hydroxymethyl)-1,4-dihydroindeno[1,2-c]pyra...)
Show SMILES OCc1cccc-2c1Cc1c-2[nH]nc1-c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C23H18N2O2/c26-13-17-2-1-3-19-20(17)12-21-22(24-25-23(19)21)16-6-4-14(5-7-16)15-8-10-18(27)11-9-15/h1-11,26-27H,12-13H2,(H,24,25)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204696
PNG
(4-(6-(morpholinomethyl)-1,4-dihydroindeno[1,2-c]py...)
Show SMILES OC(=O)c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(CN3CCOCC3)ccc-21
Show InChI InChI=1S/C22H21N3O3/c26-22(27)16-4-2-15(3-5-16)20-19-12-17-11-14(13-25-7-9-28-10-8-25)1-6-18(17)21(19)24-23-20/h1-6,11H,7-10,12-13H2,(H,23,24)(H,26,27)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
BindingDB Entry DOI: 10.7270/Q2XS5V22
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM14614
PNG
(N-(2-chloro-4-{[(5-cyanopyrazin-2-yl)carbamoyl]ami...)
Show SMILES COc1cc(NC(=O)c2ccncc2)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C19H14ClN7O3/c1-30-16-7-14(25-18(28)11-2-4-22-5-3-11)13(20)6-15(16)26-19(29)27-17-10-23-12(8-21)9-24-17/h2-7,9-10H,1H3,(H,25,28)(H2,24,26,27,29)
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n/an/a 8n/an/an/an/a7.422



Abbott Laboratories



Assay Description
Chk1 kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 5uM ATP/[gamma-33P] ATP. 33P incor...


Bioorg Med Chem Lett 16: 2293-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q26971TD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM14609
PNG
(N-pyrazinylurea Analog 8d | [(2-chloro-4-{[(5-cyan...)
Show SMILES COc1cc(NC(=O)COC(C)=O)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C17H15ClN6O5/c1-9(25)29-8-16(26)22-12-4-14(28-2)13(3-11(12)18)23-17(27)24-15-7-20-10(5-19)6-21-15/h3-4,6-7H,8H2,1-2H3,(H,22,26)(H2,21,23,24,27)
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Abbott Laboratories



Assay Description
Chk1 kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 5uM ATP/[gamma-33P] ATP. 33P incor...


Bioorg Med Chem Lett 16: 2293-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q26971TD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM14615
PNG
(N-(2-chloro-4-{[(5-cyanopyrazin-2-yl)carbamoyl]ami...)
Show SMILES COc1cc(NC(=O)Cc2cccnc2)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C20H16ClN7O3/c1-31-17-7-15(26-19(29)5-12-3-2-4-23-9-12)14(21)6-16(17)27-20(30)28-18-11-24-13(8-22)10-25-18/h2-4,6-7,9-11H,5H2,1H3,(H,26,29)(H2,25,27,28,30)
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Abbott Laboratories



Assay Description
Chk1 kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 5uM ATP/[gamma-33P] ATP. 33P incor...


Bioorg Med Chem Lett 16: 2293-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q26971TD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50212512
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,...)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(ccc-21)C(=O)NCc1ccccn1
Show InChI InChI=1S/C29H22N4O2/c34-24-11-8-19(9-12-24)18-4-6-20(7-5-18)27-26-16-22-15-21(10-13-25(22)28(26)33-32-27)29(35)31-17-23-3-1-2-14-30-23/h1-15,34H,16-17H2,(H,31,35)(H,32,33)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins


Bioorg Med Chem Lett 17: 3618-23 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.055
BindingDB Entry DOI: 10.7270/Q2DR2V6Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM14640
PNG
(3-(5-cyanopyrazin-2-yl)-1-[2-methoxy-4-(piperidin-...)
Show SMILES COc1cc(CN2CCCCC2)ccc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C19H22N6O2/c1-27-17-9-14(13-25-7-3-2-4-8-25)5-6-16(17)23-19(26)24-18-12-21-15(10-20)11-22-18/h5-6,9,11-12H,2-4,7-8,13H2,1H3,(H2,22,23,24,26)
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Abbott Laboratories



Assay Description
Chk1 kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 5uM ATP/[gamma-33P] ATP. 33P incor...


Bioorg Med Chem Lett 16: 2293-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q26971TD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM14630
PNG
(1-{5-chloro-4-[2-(dimethylamino)ethoxy]-2-(pyrroli...)
Show SMILES CN(C)CCOc1cc(N2CCCC2)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl
Show InChI InChI=1S/C20H24ClN7O2/c1-27(2)7-8-30-18-10-17(28-5-3-4-6-28)16(9-15(18)21)25-20(29)26-19-13-23-14(11-22)12-24-19/h9-10,12-13H,3-8H2,1-2H3,(H2,24,25,26,29)
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Abbott Laboratories



Assay Description
Chk1 kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 5uM ATP/[gamma-33P] ATP. 33P incor...


Bioorg Med Chem Lett 16: 2293-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q26971TD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM14613
PNG
(N-(2-chloro-4-{[(5-cyanopyrazin-2-yl)carbamoyl]ami...)
Show SMILES COc1cc(NC(=O)c2cccnc2)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C19H14ClN7O3/c1-30-16-6-14(25-18(28)11-3-2-4-22-8-11)13(20)5-15(16)26-19(29)27-17-10-23-12(7-21)9-24-17/h2-6,8-10H,1H3,(H,25,28)(H2,24,26,27,29)
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Abbott Laboratories



Assay Description
Chk1 kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 5uM ATP/[gamma-33P] ATP. 33P incor...


Bioorg Med Chem Lett 16: 2293-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q26971TD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204719
PNG
(4-(6-(((1r,4r)-4-hydroxycyclohexyl)carbamoyl)-1,4-...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1 |wU:4.7,wD:1.0,(16.94,-33.49,;18.28,-32.72,;19.61,-33.49,;20.95,-32.71,;20.93,-31.18,;19.6,-30.41,;18.28,-31.18,;22.26,-30.4,;23.59,-31.16,;23.6,-32.7,;24.92,-30.39,;24.92,-28.84,;26.24,-28.06,;27.58,-28.82,;27.59,-30.37,;29.07,-30.84,;29.97,-29.59,;31.45,-29.1,;31.44,-27.54,;29.96,-27.06,;29.05,-28.33,;32.7,-29.99,;32.54,-31.52,;33.79,-32.42,;35.2,-31.79,;35.34,-30.25,;34.09,-29.36,;36.45,-32.69,;37.85,-32.05,;36.3,-34.22,;26.26,-31.15,)|
Show InChI InChI=1S/C24H23N3O4/c28-18-8-6-17(7-9-18)25-23(29)15-5-10-19-16(11-15)12-20-21(26-27-22(19)20)13-1-3-14(4-2-13)24(30)31/h1-5,10-11,17-18,28H,6-9,12H2,(H,25,29)(H,26,27)(H,30,31)/t17-,18-
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n/an/a 12n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
BindingDB Entry DOI: 10.7270/Q2XS5V22
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204702
PNG
(4-(6-(neopentylcarbamoyl)-1,4-dihydroindeno[1,2-c]...)
Show SMILES CC(C)(C)CNC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1
Show InChI InChI=1S/C23H23N3O3/c1-23(2,3)12-24-21(27)15-8-9-17-16(10-15)11-18-19(25-26-20(17)18)13-4-6-14(7-5-13)22(28)29/h4-10H,11-12H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)
PDB
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n/an/a 12n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation


Bioorg Med Chem 15: 2759-67 (2007)


Article DOI: 10.1016/j.bmc.2007.01.012
BindingDB Entry DOI: 10.7270/Q2XS5V22
More data for this
Ligand-Target Pair
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