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15 molecules are shown

Compile data set for download or QSAR
Wt: 385.5
BDBM91880
Wt: 401.5
BDBM91885
Wt: 451.5
BDBM91888
Wt: 403.4
BDBM50204698
Wt: 389.4
BDBM50204703
Wt: 401.5
BDBM50204706
Wt: 372.5
BDBM50204709
Wt: 386.5
BDBM50204710
Wt: 415.5
BDBM50204712
Wt: 371.5
BDBM50204718
Wt: 401.5
BDBM50204721
Wt: 375.4
BDBM50204723
Wt: 357.4
BDBM50204724
Wt: 415.5
BDBM50204726
Wt: 387.5
BDBM50204727

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 20 hits for monomerid = 91880,91885,91888,50204698,50204703,50204706,50204709,50204710,50204712,50204718,50204721,50204723,50204724,50204726,50204727   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204721
PNG
(4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYD...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1
Show InChI InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20-
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20n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


J Med Chem 52: 3159-65 (2009)


Article DOI: 10.1021/jm801444x
BindingDB Entry DOI: 10.7270/Q2FF3TM8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204706
PNG
(4-{6-[(cis-4-methyl-cyclohexylamino)-methyl]-1,4-d...)
Show SMILES C[C@H]1CC[C@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1
Show InChI InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20+
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20n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


J Med Chem 52: 3159-65 (2009)


Article DOI: 10.1021/jm801444x
BindingDB Entry DOI: 10.7270/Q2FF3TM8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91885
PNG
(Chk1_20)
Show SMILES CC1CCC(CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1
Show InChI InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)
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n/an/a 20n/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91885
PNG
(Chk1_20)
Show SMILES CC1CCC(CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1
Show InChI InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)
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n/an/a 20n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50204724
PNG
((1r,4r)-4-methyl-N-((3-phenyl-1,4-dihydroindeno[1,...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccccc2)c1
Show InChI InChI=1S/C24H27N3/c1-16-7-10-20(11-8-16)25-15-17-9-12-21-19(13-17)14-22-23(26-27-24(21)22)18-5-3-2-4-6-18/h2-6,9,12-13,16,20,25H,7-8,10-11,14-15H2,1H3,(H,26,27)/t16-,20-
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n/an/a 1.47E+3n/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))
BDBM50204726
PNG
(2-(4-(6-(((1s,4s)-4-methylcyclohexylamino)methyl)-...)
Show SMILES C[C@H]1CC[C@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(CC(O)=O)cc2)c1
Show InChI InChI=1S/C26H29N3O2/c1-16-2-9-21(10-3-16)27-15-18-6-11-22-20(12-18)14-23-25(28-29-26(22)23)19-7-4-17(5-8-19)13-24(30)31/h4-8,11-12,16,21,27H,2-3,9-10,13-15H2,1H3,(H,28,29)(H,30,31)/t16-,21+
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n/an/a 6.47E+3n/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))
BDBM50204710
PNG
((1r,4r)-N-((3-(4-(aminomethyl)phenyl)-1,4-dihydroi...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(CN)cc2)c1
Show InChI InChI=1S/C25H30N4/c1-16-2-9-21(10-3-16)27-15-18-6-11-22-20(12-18)13-23-24(28-29-25(22)23)19-7-4-17(14-26)5-8-19/h4-8,11-12,16,21,27H,2-3,9-10,13-15,26H2,1H3,(H,28,29)/t16-,21-
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n/an/a 1.03E+3n/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))
BDBM50204723
PNG
(4-(6-((neopentylamino)methyl)-1,4-dihydroindeno[1,...)
Show SMILES CC(C)(C)CNCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1
Show InChI InChI=1S/C23H25N3O2/c1-23(2,3)13-24-12-14-4-9-18-17(10-14)11-19-20(25-26-21(18)19)15-5-7-16(8-6-15)22(27)28/h4-10,24H,11-13H2,1-3H3,(H,25,26)(H,27,28)
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n/an/a 15n/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))
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
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))
BDBM50204706
PNG
(4-{6-[(cis-4-methyl-cyclohexylamino)-methyl]-1,4-d...)
Show SMILES C[C@H]1CC[C@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1
Show InChI InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20+
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n/an/a 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))
BDBM50204703
PNG
(4-(6-((4-hydroxypiperidin-1-yl)methyl)-1,4-dihydro...)
Show SMILES OC1CCN(Cc2ccc-3c(Cc4c(n[nH]c-34)-c3ccc(cc3)C(O)=O)c2)CC1
Show InChI InChI=1S/C23H23N3O3/c27-18-7-9-26(10-8-18)13-14-1-6-19-17(11-14)12-20-21(24-25-22(19)20)15-2-4-16(5-3-15)23(28)29/h1-6,11,18,27H,7-10,12-13H2,(H,24,25)(H,28,29)
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n/an/a 15n/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))
BDBM50204712
PNG
(CHEMBL242735 | methyl 4-(6-(((1r,4r)-4-methylcyclo...)
Show SMILES COC(=O)c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(CN[C@H]3CC[C@H](C)CC3)ccc-21
Show InChI InChI=1S/C26H29N3O2/c1-16-3-10-21(11-4-16)27-15-17-5-12-22-20(13-17)14-23-24(28-29-25(22)23)18-6-8-19(9-7-18)26(30)31-2/h5-9,12-13,16,21,27H,3-4,10-11,14-15H2,1-2H3,(H,28,29)/t16-,21-
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n/an/a 602n/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))
BDBM50204721
PNG
(4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYD...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C(O)=O)c1
Show InChI InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20-
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n/an/a 22n/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))
BDBM50204718
PNG
((1r,4r)-4-methyl-N-((3-p-tolyl-1,4-dihydroindeno[1...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(C)cc2)c1
Show InChI InChI=1S/C25H29N3/c1-16-3-8-19(9-4-16)24-23-14-20-13-18(7-12-22(20)25(23)28-27-24)15-26-21-10-5-17(2)6-11-21/h3-4,7-9,12-13,17,21,26H,5-6,10-11,14-15H2,1-2H3,(H,27,28)/t17-,21-
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n/an/a 966n/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))
BDBM50204709
PNG
(4-(6-(((1r,4r)-4-methylcyclohexylamino)methyl)-1,4...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(N)cc2)c1
Show InChI InChI=1S/C24H28N4/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-18(12-16)13-22-23(27-28-24(21)22)17-5-7-19(25)8-6-17/h4-8,11-12,15,20,26H,2-3,9-10,13-14,25H2,1H3,(H,27,28)/t15-,20-
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n/an/a 1.04E+3n/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))
BDBM50204727
PNG
((4-(6-(((1r,4r)-4-methylcyclohexylamino)methyl)-1,...)
Show SMILES C[C@H]1CC[C@@H](CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(CO)cc2)c1
Show InChI InChI=1S/C25H29N3O/c1-16-2-9-21(10-3-16)26-14-18-6-11-22-20(12-18)13-23-24(27-28-25(22)23)19-7-4-17(15-29)5-8-19/h4-8,11-12,16,21,26,29H,2-3,9-10,13-15H2,1H3,(H,27,28)/t16-,21-
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n/an/a 790n/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))
BDBM50204703
PNG
(4-(6-((4-hydroxypiperidin-1-yl)methyl)-1,4-dihydro...)
Show SMILES OC1CCN(Cc2ccc-3c(Cc4c(n[nH]c-34)-c3ccc(cc3)C(O)=O)c2)CC1
Show InChI InChI=1S/C23H23N3O3/c27-18-7-9-26(10-8-18)13-14-1-6-19-17(11-14)12-20-21(24-25-22(19)20)15-2-4-16(5-3-15)23(28)29/h1-6,11,18,27H,7-10,12-13H2,(H,24,25)(H,28,29)
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n/an/an/an/a>5.90E+4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antiproliferative activity against human SW620 cells by soft agar assay


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))
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
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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Article
PubMed
n/an/an/an/a>5.90E+4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antiproliferative activity against human SW620 cells by soft agar assay


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))
BDBM91888
PNG
(Chk1_23)
Show SMILES CC1CCC(CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc3cc(ccc3c2)C(O)=O)c1
Show InChI InChI=1S/C29H29N3O2/c1-17-2-9-24(10-3-17)30-16-18-4-11-25-23(12-18)15-26-27(31-32-28(25)26)21-7-5-20-14-22(29(33)34)8-6-19(20)13-21/h4-8,11-14,17,24,30H,2-3,9-10,15-16H2,1H3,(H,31,32)(H,33,34)
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n/an/a 1.00E+4n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91880
PNG
(Chk1_16)
Show SMILES CC1CCC(CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2cc(C)cc(C)c2)c1
Show InChI InChI=1S/C26H31N3/c1-16-4-7-22(8-5-16)27-15-19-6-9-23-20(13-19)14-24-25(28-29-26(23)24)21-11-17(2)10-18(3)12-21/h6,9-13,16,22,27H,4-5,7-8,14-15H2,1-3H3,(H,28,29)
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n/an/a 9.85E+3n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)