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15 molecules are shown

Wt: 369.4
BDBM50379747
Wt: 394.4
BDBM50379748
Wt: 337.4
BDBM50379750
Wt: 363.4
BDBM50379758
Wt: 364.4
BDBM50379759
Wt: 405.4
BDBM50379762
Wt: 396.5
BDBM50379769
Wt: 416.4
BDBM50379623
Wt: 465.5
BDBM50379625
Wt: 352.4
BDBM50379628
Wt: 339.4
BDBM50379629
Wt: 417.3
BDBM50379631
Wt: 404.4
BDBM50379632
Wt: 417.4
BDBM50379633
Wt: 415.5
BDBM50379636

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 28 hits for monomerid = 50379747,50379748,50379750,50379758,50379759,50379762,50379769,50379623,50379625,50379628,50379629,50379631,50379632,50379633,50379636   
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)
BDBM50379628
PNG
(CHEMBL2011330)
Show SMILES Cc1ccc(cn1)-c1cnc(Nc2cc(ccn2)N2CCNCC2)s1
Show InChI InChI=1S/C18H20N6S/c1-13-2-3-14(11-21-13)16-12-22-18(25-16)23-17-10-15(4-5-20-17)24-8-6-19-7-9-24/h2-5,10-12,19H,6-9H2,1H3,(H,20,22,23)
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n/an/a 37n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
CDK7/Cyclin H/MNAT1


(Homo sapiens (human))
BDBM50379636
PNG
(CHEMBL2013067)
Show SMILES C1CN(CCN1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)-c2cccnc2)c1
Show InChI InChI=1S/C22H21N7S/c1-2-16(12-24-4-1)17-10-18(14-25-13-17)20-15-27-22(30-20)28-21-11-19(3-5-26-21)29-8-6-23-7-9-29/h1-5,10-15,23H,6-9H2,(H,26,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CDK7


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50379633
PNG
(CHEMBL2011346)
Show SMILES C1CN(CCO1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)-c2cncnc2)c1
Show InChI InChI=1S/C21H19N7OS/c1-2-25-20(8-18(1)28-3-5-29-6-4-28)27-21-26-13-19(30-21)16-7-15(9-22-10-16)17-11-23-14-24-12-17/h1-2,7-14H,3-6H2,(H,25,26,27)
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n/an/a 37n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50379623
PNG
(CHEMBL2011344)
Show SMILES C1CN(CCO1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)-c2cccnc2)c1
Show InChI InChI=1S/C22H20N6OS/c1-2-16(12-23-4-1)17-10-18(14-24-13-17)20-15-26-22(30-20)27-21-11-19(3-5-25-21)28-6-8-29-9-7-28/h1-5,10-15H,6-9H2,(H,25,26,27)
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50379631
PNG
(CHEMBL2013064)
Show SMILES Brc1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCNCC2)s1
Show InChI InChI=1S/C17H17BrN6S/c18-13-7-12(9-20-10-13)15-11-22-17(25-15)23-16-8-14(1-2-21-16)24-5-3-19-4-6-24/h1-2,7-11,19H,3-6H2,(H,21,22,23)
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n/an/a 21n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50379625
PNG
(CHEMBL2011328)
Show SMILES O=C(CN1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cccnc2)c1)N1CCOCC1
Show InChI InChI=1S/C23H27N7O2S/c31-22(30-10-12-32-13-11-30)17-28-6-8-29(9-7-28)19-3-5-25-21(14-19)27-23-26-16-20(33-23)18-2-1-4-24-15-18/h1-5,14-16H,6-13,17H2,(H,25,26,27)
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n/an/a 47n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50379632
PNG
(CHEMBL2011349)
Show SMILES C1CN(CCN1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C20H20N8S/c1-2-23-19(8-17(1)28-5-3-21-4-6-28)27-20-24-13-18(29-20)15-7-14(9-22-10-15)16-11-25-26-12-16/h1-2,7-13,21H,3-6H2,(H,25,26)(H,23,24,27)
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50379636
PNG
(CHEMBL2013067)
Show SMILES C1CN(CCN1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)-c2cccnc2)c1
Show InChI InChI=1S/C22H21N7S/c1-2-16(12-24-4-1)17-10-18(14-25-13-17)20-15-27-22(30-20)28-21-11-19(3-5-26-21)29-8-6-23-7-9-29/h1-5,10-15,23H,6-9H2,(H,26,27,28)
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50379750
PNG
(CHEMBL2011333)
Show SMILES C1CN(CCN1)c1ccnc(Nc2ncc(s2)-c2ccccc2)c1
Show InChI InChI=1S/C18H19N5S/c1-2-4-14(5-3-1)16-13-21-18(24-16)22-17-12-15(6-7-20-17)23-10-8-19-9-11-23/h1-7,12-13,19H,8-11H2,(H,20,21,22)
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n/an/a 520n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50379758
PNG
(CHEMBL2011341)
Show SMILES N#Cc1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCNCC2)s1
Show InChI InChI=1S/C18H17N7S/c19-9-13-7-14(11-21-10-13)16-12-23-18(26-16)24-17-8-15(1-2-22-17)25-5-3-20-4-6-25/h1-2,7-8,10-12,20H,3-6H2,(H,22,23,24)
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n/an/a 35n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50379769
PNG
(CHEMBL2011358)
Show SMILES NCCCc1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCOCC2)s1
Show InChI InChI=1S/C20H24N6OS/c21-4-1-2-15-10-16(13-22-12-15)18-14-24-20(28-18)25-19-11-17(3-5-23-19)26-6-8-27-9-7-26/h3,5,10-14H,1-2,4,6-9,21H2,(H,23,24,25)
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50379623
PNG
(CHEMBL2011344)
Show SMILES C1CN(CCO1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)-c2cccnc2)c1
Show InChI InChI=1S/C22H20N6OS/c1-2-16(12-23-4-1)17-10-18(14-24-13-17)20-15-26-22(30-20)27-21-11-19(3-5-25-21)28-6-8-29-9-7-28/h1-5,10-15H,6-9H2,(H,25,26,27)
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50379759
PNG
(CHEMBL2011342)
Show SMILES N#Cc1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCOCC2)s1
Show InChI InChI=1S/C18H16N6OS/c19-9-13-7-14(11-20-10-13)16-12-22-18(26-16)23-17-8-15(1-2-21-17)24-3-5-25-6-4-24/h1-2,7-8,10-12H,3-6H2,(H,21,22,23)
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n/an/a 440n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50379762
PNG
(CHEMBL2011348)
Show SMILES C1CN(CCO1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C20H19N7OS/c1-2-22-19(8-17(1)27-3-5-28-6-4-27)26-20-23-13-18(29-20)15-7-14(9-21-10-15)16-11-24-25-12-16/h1-2,7-13H,3-6H2,(H,24,25)(H,22,23,26)
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n/an/a 35n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50379633
PNG
(CHEMBL2011346)
Show SMILES C1CN(CCO1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)-c2cncnc2)c1
Show InChI InChI=1S/C21H19N7OS/c1-2-25-20(8-18(1)28-3-5-29-6-4-28)27-21-26-13-19(30-21)16-7-15(9-22-10-16)17-11-23-14-24-12-17/h1-2,7-14H,3-6H2,(H,25,26,27)
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n/an/a 37n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50379628
PNG
(CHEMBL2011330)
Show SMILES Cc1ccc(cn1)-c1cnc(Nc2cc(ccn2)N2CCNCC2)s1
Show InChI InChI=1S/C18H20N6S/c1-13-2-3-14(11-21-13)16-12-22-18(25-16)23-17-10-15(4-5-20-17)24-8-6-19-7-9-24/h2-5,10-12,19H,6-9H2,1H3,(H,20,22,23)
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n/an/a 37n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50379747
PNG
(CHEMBL2011329)
Show SMILES OCC1CN(CCO1)c1ccnc(Nc2ncc(s2)-c2cccnc2)c1
Show InChI InChI=1S/C18H19N5O2S/c24-12-15-11-23(6-7-25-15)14-3-5-20-17(8-14)22-18-21-10-16(26-18)13-2-1-4-19-9-13/h1-5,8-10,15,24H,6-7,11-12H2,(H,20,21,22)
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n/an/a 49n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50379625
PNG
(CHEMBL2011328)
Show SMILES O=C(CN1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cccnc2)c1)N1CCOCC1
Show InChI InChI=1S/C23H27N7O2S/c31-22(30-10-12-32-13-11-30)17-28-6-8-29(9-7-28)19-3-5-25-21(14-19)27-23-26-16-20(33-23)18-2-1-4-24-15-18/h1-5,14-16H,6-13,17H2,(H,25,26,27)
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n/an/a 47n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50379632
PNG
(CHEMBL2011349)
Show SMILES C1CN(CCN1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C20H20N8S/c1-2-23-19(8-17(1)28-5-3-21-4-6-28)27-20-24-13-18(29-20)15-7-14(9-22-10-15)16-11-25-26-12-16/h1-2,7-13,21H,3-6H2,(H,25,26)(H,23,24,27)
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50379748
PNG
(CHEMBL2011331)
Show SMILES CC(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2ccc(C)nc2)c1
Show InChI InChI=1S/C20H22N6OS/c1-14-3-4-16(12-22-14)18-13-23-20(28-18)24-19-11-17(5-6-21-19)26-9-7-25(8-10-26)15(2)27/h3-6,11-13H,7-10H2,1-2H3,(H,21,23,24)
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n/an/a 206n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
CDK7/Cyclin H/MNAT1


(Homo sapiens (human))
BDBM50379623
PNG
(CHEMBL2011344)
Show SMILES C1CN(CCO1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)-c2cccnc2)c1
Show InChI InChI=1S/C22H20N6OS/c1-2-16(12-23-4-1)17-10-18(14-24-13-17)20-15-26-22(30-20)27-21-11-19(3-5-25-21)28-6-8-29-9-7-28/h1-5,10-15H,6-9H2,(H,25,26,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CDK7


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
CDK7/Cyclin H/MNAT1


(Homo sapiens (human))
BDBM50379625
PNG
(CHEMBL2011328)
Show SMILES O=C(CN1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cccnc2)c1)N1CCOCC1
Show InChI InChI=1S/C23H27N7O2S/c31-22(30-10-12-32-13-11-30)17-28-6-8-29(9-7-28)19-3-5-25-21(14-19)27-23-26-16-20(33-23)18-2-1-4-24-15-18/h1-5,14-16H,6-13,17H2,(H,25,26,27)
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n/an/a 1.76E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CDK7


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
CDK7/Cyclin H/MNAT1


(Homo sapiens (human))
BDBM50379628
PNG
(CHEMBL2011330)
Show SMILES Cc1ccc(cn1)-c1cnc(Nc2cc(ccn2)N2CCNCC2)s1
Show InChI InChI=1S/C18H20N6S/c1-13-2-3-14(11-21-13)16-12-22-18(25-16)23-17-10-15(4-5-20-17)24-8-6-19-7-9-24/h2-5,10-12,19H,6-9H2,1H3,(H,20,22,23)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CDK7


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
CDK7/Cyclin H/MNAT1


(Homo sapiens (human))
BDBM50379629
PNG
(CHEMBL2013062)
Show SMILES C1CN(CCN1)c1ccnc(Nc2ncc(s2)-c2cncnc2)c1
Show InChI InChI=1S/C16H17N7S/c1-2-20-15(7-13(1)23-5-3-17-4-6-23)22-16-21-10-14(24-16)12-8-18-11-19-9-12/h1-2,7-11,17H,3-6H2,(H,20,21,22)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CDK7


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
CDK7/Cyclin H/MNAT1


(Homo sapiens (human))
BDBM50379631
PNG
(CHEMBL2013064)
Show SMILES Brc1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCNCC2)s1
Show InChI InChI=1S/C17H17BrN6S/c18-13-7-12(9-20-10-13)15-11-22-17(25-15)23-16-8-14(1-2-21-16)24-5-3-19-4-6-24/h1-2,7-11,19H,3-6H2,(H,21,22,23)
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n/an/a 480n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CDK7


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
CDK7/Cyclin H/MNAT1


(Homo sapiens (human))
BDBM50379632
PNG
(CHEMBL2011349)
Show SMILES C1CN(CCN1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)-c2cn[nH]c2)c1
Show InChI InChI=1S/C20H20N8S/c1-2-23-19(8-17(1)28-5-3-21-4-6-28)27-20-24-13-18(29-20)15-7-14(9-22-10-15)16-11-25-26-12-16/h1-2,7-13,21H,3-6H2,(H,25,26)(H,23,24,27)
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n/an/a 260n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CDK7


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
CDK7/Cyclin H/MNAT1


(Homo sapiens (human))
BDBM50379633
PNG
(CHEMBL2011346)
Show SMILES C1CN(CCO1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)-c2cncnc2)c1
Show InChI InChI=1S/C21H19N7OS/c1-2-25-20(8-18(1)28-3-5-29-6-4-28)27-21-26-13-19(30-21)16-7-15(9-22-10-16)17-11-23-14-24-12-17/h1-2,7-14H,3-6H2,(H,25,26,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CDK7


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50379629
PNG
(CHEMBL2013062)
Show SMILES C1CN(CCN1)c1ccnc(Nc2ncc(s2)-c2cncnc2)c1
Show InChI InChI=1S/C16H17N7S/c1-2-20-15(7-13(1)23-5-3-17-4-6-23)22-16-21-10-14(24-16)12-8-18-11-19-9-12/h1-2,7-11,17H,3-6H2,(H,20,21,22)
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n/an/a 29n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)