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15 molecules are shown

Compile data set for download or QSAR
Wt: 398.4
BDBM12113
Wt: 407.8
BDBM12114
Wt: 373.4
BDBM12115
Wt: 357.4
BDBM12116
Wt: 398.4
BDBM12123
Wt: 413.5
BDBM12124
Wt: 413.5
BDBM12125
Wt: 397.4
BDBM12126
Wt: 411.5
BDBM12127
Wt: 396.4
BDBM12128
Wt: 397.4
BDBM12129
Wt: 406.5
BDBM12130
Wt: 427.5
BDBM12131
Wt: 452.5
BDBM12134
Wt: 384.4
BDBM50195215

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 28 hits for monomerid = 12113,12114,12115,12116,12123,12124,12125,12126,12127,12128,12129,12130,12131,12134,50195215   
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)
BDBM12113
PNG
(3-(Indol-2-yl)indazole 3 | 3-{5-[(4-acetylpiperazi...)
Show SMILES CC(=O)N1CCN(Cc2ccc3[nH]c(cc3c2)-c2n[nH]c3cc(ccc23)C#N)CC1
Show InChI InChI=1S/C23H22N6O/c1-15(30)29-8-6-28(7-9-29)14-17-3-5-20-18(10-17)12-22(25-20)23-19-4-2-16(13-24)11-21(19)26-27-23/h2-5,10-12,25H,6-9,14H2,1H3,(H,26,27)
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n/an/a 17n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
CDK7/Cyclin H/MNAT1


(Homo sapiens (human))
BDBM12116
PNG
(3-(Indol-2-yl)indazole 6 | 3-[5-(morpholin-4-ylmet...)
Show SMILES N#Cc1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCOCC3)ccc2[nH]1
Show InChI InChI=1S/C21H19N5O/c22-12-14-1-3-17-19(10-14)24-25-21(17)20-11-16-9-15(2-4-18(16)23-20)13-26-5-7-27-8-6-26/h1-4,9-11,23H,5-8,13H2,(H,24,25)
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n/an/a 11n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of CDC7 (unknown origin)


Bioorg Med Chem 23: 1858-68 (2015)


Article DOI: 10.1016/j.bmc.2015.02.004
BindingDB Entry DOI: 10.7270/Q26H4K23
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM12115
PNG
(1-(4-{[2-(1H-indazol-3-yl)-1H-indol-5-yl]methyl}pi...)
Show SMILES CC(=O)N1CCN(Cc2ccc3[nH]c(cc3c2)-c2n[nH]c3ccccc23)CC1
Show InChI InChI=1S/C22H23N5O/c1-15(28)27-10-8-26(9-11-27)14-16-6-7-19-17(12-16)13-21(23-19)22-18-4-2-3-5-20(18)24-25-22/h2-7,12-13,23H,8-11,14H2,1H3,(H,24,25)
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Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM12116
PNG
(3-(Indol-2-yl)indazole 6 | 3-[5-(morpholin-4-ylmet...)
Show SMILES N#Cc1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCOCC3)ccc2[nH]1
Show InChI InChI=1S/C21H19N5O/c22-12-14-1-3-17-19(10-14)24-25-21(17)20-11-16-9-15(2-4-18(16)23-20)13-26-5-7-27-8-6-26/h1-4,9-11,23H,5-8,13H2,(H,24,25)
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Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM12123
PNG
(3-(Indol-2-yl)indazole 13 | 4-({2-[6-(1H-pyrazol-5...)
Show SMILES C(N1CCOCC1)c1ccc2[nH]c(cc2c1)-c1n[nH]c2cc(ccc12)-c1cc[nH]n1
Show InChI InChI=1S/C23H22N6O/c1-4-19-17(11-15(1)14-29-7-9-30-10-8-29)13-22(25-19)23-18-3-2-16(12-21(18)27-28-23)20-5-6-24-26-20/h1-6,11-13,25H,7-10,14H2,(H,24,26)(H,27,28)
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n/an/a 59n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM12124
PNG
(3-(Indol-2-yl)indazole 14 | 4-{3-[5-(piperidin-1-y...)
Show SMILES C(N1CCCCC1)c1ccc2[nH]c(cc2c1)-c1n[nH]c2cc(ccc12)-c1cnsc1
Show InChI InChI=1S/C24H23N5S/c1-2-8-29(9-3-1)14-16-4-7-21-18(10-16)12-23(26-21)24-20-6-5-17(11-22(20)27-28-24)19-13-25-30-15-19/h4-7,10-13,15,26H,1-3,8-9,14H2,(H,27,28)
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n/an/a 12n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM12125
PNG
(2-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-i...)
Show SMILES C(N1CCCCC1)c1ccc2[nH]c(cc2c1)-c1n[nH]c2cc(ccc12)-c1nccs1
Show InChI InChI=1S/C24H23N5S/c1-2-9-29(10-3-1)15-16-4-7-20-18(12-16)14-22(26-20)23-19-6-5-17(13-21(19)27-28-23)24-25-8-11-30-24/h4-8,11-14,26H,1-3,9-10,15H2,(H,27,28)
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Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM12126
PNG
(3-(Indol-2-yl)indazole 16 | 3-[5-(piperidin-1-ylme...)
Show SMILES C(N1CCCCC1)c1ccc2[nH]c(cc2c1)-c1n[nH]c2cc(ccc12)-n1ccnn1
Show InChI InChI=1S/C23H23N7/c1-2-9-29(10-3-1)15-16-4-7-20-17(12-16)13-22(25-20)23-19-6-5-18(14-21(19)26-27-23)30-11-8-24-28-30/h4-8,11-14,25H,1-3,9-10,15H2,(H,26,27)
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n/an/a 2.60n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM12127
PNG
(3-(Indol-2-yl)indazole 17 | 6-(5-methyl-1H-1,2,3-t...)
Show SMILES Cc1cnnn1-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1
Show InChI InChI=1S/C24H25N7/c1-16-14-25-29-31(16)19-6-7-20-22(13-19)27-28-24(20)23-12-18-11-17(5-8-21(18)26-23)15-30-9-3-2-4-10-30/h5-8,11-14,26H,2-4,9-10,15H2,1H3,(H,27,28)
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n/an/a 30n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM12128
PNG
(3-(Indol-2-yl)indazole 18 | 3-[5-(piperidin-1-ylme...)
Show SMILES C(N1CCCCC1)c1ccc2[nH]c(cc2c1)-c1n[nH]c2cc(ccc12)-n1cccn1
Show InChI InChI=1S/C24H24N6/c1-2-10-29(11-3-1)16-17-5-8-21-18(13-17)14-23(26-21)24-20-7-6-19(15-22(20)27-28-24)30-12-4-9-25-30/h4-9,12-15,26H,1-3,10-11,16H2,(H,27,28)
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n/an/a 110n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM12129
PNG
(3-(Indol-2-yl)indazole 19 | 3-[5-(piperidin-1-ylme...)
Show SMILES C(N1CCCCC1)c1ccc2[nH]c(cc2c1)-c1n[nH]c2cc(ccc12)-n1nccn1
Show InChI InChI=1S/C23H23N7/c1-2-10-29(11-3-1)15-16-4-7-20-17(12-16)13-22(26-20)23-19-6-5-18(14-21(19)27-28-23)30-24-8-9-25-30/h4-9,12-14,26H,1-3,10-11,15H2,(H,27,28)
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n/an/a 34n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM12130
PNG
(3-(Indol-2-yl)indazole 20 | 6-phenyl-3-[5-(piperid...)
Show SMILES C(N1CCCCC1)c1ccc2[nH]c(cc2c1)-c1n[nH]c2cc(ccc12)-c1ccccc1
Show InChI InChI=1S/C27H26N4/c1-3-7-20(8-4-1)21-10-11-23-25(16-21)29-30-27(23)26-17-22-15-19(9-12-24(22)28-26)18-31-13-5-2-6-14-31/h1,3-4,7-12,15-17,28H,2,5-6,13-14,18H2,(H,29,30)
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n/an/a 45n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM12131
PNG
((5-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-...)
Show SMILES OCc1[nH]nnc1-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1
Show InChI InChI=1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)
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n/an/a 0.300n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM12134
PNG
(2-methoxy-4-{3-[5-(piperidin-1-ylmethyl)-1H-indol-...)
Show SMILES COc1cc(ccc1O)-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1
Show InChI InChI=1S/C28H28N4O2/c1-34-27-16-20(7-10-26(27)33)19-6-8-22-24(14-19)30-31-28(22)25-15-21-13-18(5-9-23(21)29-25)17-32-11-3-2-4-12-32/h5-10,13-16,29,33H,2-4,11-12,17H2,1H3,(H,30,31)
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Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (human))
BDBM12116
PNG
(3-(Indol-2-yl)indazole 6 | 3-[5-(morpholin-4-ylmet...)
Show SMILES N#Cc1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCOCC3)ccc2[nH]1
Show InChI InChI=1S/C21H19N5O/c22-12-14-1-3-17-19(10-14)24-25-21(17)20-11-16-9-15(2-4-18(16)23-20)13-26-5-7-27-8-6-26/h1-4,9-11,23H,5-8,13H2,(H,24,25)
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The IMAP technology is based on the high affinity binding of phosphate by immobilized metal coordination complexes on nanoparticles. This IMAP bindin...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (human))
BDBM12123
PNG
(3-(Indol-2-yl)indazole 13 | 4-({2-[6-(1H-pyrazol-5...)
Show SMILES C(N1CCOCC1)c1ccc2[nH]c(cc2c1)-c1n[nH]c2cc(ccc12)-c1cc[nH]n1
Show InChI InChI=1S/C23H22N6O/c1-4-19-17(11-15(1)14-29-7-9-30-10-8-29)13-22(25-19)23-18-3-2-16(12-21(18)27-28-23)20-5-6-24-26-20/h1-6,11-13,25H,7-10,14H2,(H,24,26)(H,27,28)
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Merck Research Laboratories



Assay Description
The IMAP technology is based on the high affinity binding of phosphate by immobilized metal coordination complexes on nanoparticles. This IMAP bindin...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (human))
BDBM12124
PNG
(3-(Indol-2-yl)indazole 14 | 4-{3-[5-(piperidin-1-y...)
Show SMILES C(N1CCCCC1)c1ccc2[nH]c(cc2c1)-c1n[nH]c2cc(ccc12)-c1cnsc1
Show InChI InChI=1S/C24H23N5S/c1-2-8-29(9-3-1)14-16-4-7-21-18(10-16)12-23(26-21)24-20-6-5-17(11-22(20)27-28-24)19-13-25-30-15-19/h4-7,10-13,15,26H,1-3,8-9,14H2,(H,27,28)
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Merck Research Laboratories



Assay Description
The IMAP technology is based on the high affinity binding of phosphate by immobilized metal coordination complexes on nanoparticles. This IMAP bindin...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (human))
BDBM12125
PNG
(2-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-i...)
Show SMILES C(N1CCCCC1)c1ccc2[nH]c(cc2c1)-c1n[nH]c2cc(ccc12)-c1nccs1
Show InChI InChI=1S/C24H23N5S/c1-2-9-29(10-3-1)15-16-4-7-20-18(12-16)14-22(26-20)23-19-6-5-17(13-21(19)27-28-23)24-25-8-11-30-24/h4-8,11-14,26H,1-3,9-10,15H2,(H,27,28)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The IMAP technology is based on the high affinity binding of phosphate by immobilized metal coordination complexes on nanoparticles. This IMAP bindin...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (human))
BDBM12126
PNG
(3-(Indol-2-yl)indazole 16 | 3-[5-(piperidin-1-ylme...)
Show SMILES C(N1CCCCC1)c1ccc2[nH]c(cc2c1)-c1n[nH]c2cc(ccc12)-n1ccnn1
Show InChI InChI=1S/C23H23N7/c1-2-9-29(10-3-1)15-16-4-7-20-17(12-16)13-22(25-20)23-19-6-5-18(14-21(19)26-27-23)30-11-8-24-28-30/h4-8,11-14,25H,1-3,9-10,15H2,(H,26,27)
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n/an/a 57n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The IMAP technology is based on the high affinity binding of phosphate by immobilized metal coordination complexes on nanoparticles. This IMAP bindin...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (human))
BDBM12127
PNG
(3-(Indol-2-yl)indazole 17 | 6-(5-methyl-1H-1,2,3-t...)
Show SMILES Cc1cnnn1-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1
Show InChI InChI=1S/C24H25N7/c1-16-14-25-29-31(16)19-6-7-20-22(13-19)27-28-24(20)23-12-18-11-17(5-8-21(18)26-23)15-30-9-3-2-4-10-30/h5-8,11-14,26H,2-4,9-10,15H2,1H3,(H,27,28)
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n/an/a 420n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The IMAP technology is based on the high affinity binding of phosphate by immobilized metal coordination complexes on nanoparticles. This IMAP bindin...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (human))
BDBM12128
PNG
(3-(Indol-2-yl)indazole 18 | 3-[5-(piperidin-1-ylme...)
Show SMILES C(N1CCCCC1)c1ccc2[nH]c(cc2c1)-c1n[nH]c2cc(ccc12)-n1cccn1
Show InChI InChI=1S/C24H24N6/c1-2-10-29(11-3-1)16-17-5-8-21-18(13-17)14-23(26-21)24-20-7-6-19(15-22(20)27-28-24)30-12-4-9-25-30/h4-9,12-15,26H,1-3,10-11,16H2,(H,27,28)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The IMAP technology is based on the high affinity binding of phosphate by immobilized metal coordination complexes on nanoparticles. This IMAP bindin...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (human))
BDBM12129
PNG
(3-(Indol-2-yl)indazole 19 | 3-[5-(piperidin-1-ylme...)
Show SMILES C(N1CCCCC1)c1ccc2[nH]c(cc2c1)-c1n[nH]c2cc(ccc12)-n1nccn1
Show InChI InChI=1S/C23H23N7/c1-2-10-29(11-3-1)15-16-4-7-20-17(12-16)13-22(26-20)23-19-6-5-18(14-21(19)27-28-23)30-24-8-9-25-30/h4-9,12-14,26H,1-3,10-11,15H2,(H,27,28)
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n/an/a 480n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The IMAP technology is based on the high affinity binding of phosphate by immobilized metal coordination complexes on nanoparticles. This IMAP bindin...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (human))
BDBM12130
PNG
(3-(Indol-2-yl)indazole 20 | 6-phenyl-3-[5-(piperid...)
Show SMILES C(N1CCCCC1)c1ccc2[nH]c(cc2c1)-c1n[nH]c2cc(ccc12)-c1ccccc1
Show InChI InChI=1S/C27H26N4/c1-3-7-20(8-4-1)21-10-11-23-25(16-21)29-30-27(23)26-17-22-15-19(9-12-24(22)28-26)18-31-13-5-2-6-14-31/h1,3-4,7-12,15-17,28H,2,5-6,13-14,18H2,(H,29,30)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The IMAP technology is based on the high affinity binding of phosphate by immobilized metal coordination complexes on nanoparticles. This IMAP bindin...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (human))
BDBM12131
PNG
((5-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-...)
Show SMILES OCc1[nH]nnc1-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1
Show InChI InChI=1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)
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n/an/a 56n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The IMAP technology is based on the high affinity binding of phosphate by immobilized metal coordination complexes on nanoparticles. This IMAP bindin...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (human))
BDBM12134
PNG
(2-methoxy-4-{3-[5-(piperidin-1-ylmethyl)-1H-indol-...)
Show SMILES COc1cc(ccc1O)-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1
Show InChI InChI=1S/C28H28N4O2/c1-34-27-16-20(7-10-26(27)33)19-6-8-22-24(14-19)30-31-28(22)25-15-21-13-18(5-9-23(21)29-25)17-32-11-3-2-4-12-32/h5-10,13-16,29,33H,2-4,11-12,17H2,1H3,(H,30,31)
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n/an/a 310n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The IMAP technology is based on the high affinity binding of phosphate by immobilized metal coordination complexes on nanoparticles. This IMAP bindin...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50195215
PNG
(3-(5-((4-(aminomethyl)piperidin-1-yl)methyl)-1H-in...)
Show SMILES NCC1CCN(Cc2ccc3[nH]c(cc3c2)-c2n[nH]c3cc(ccc23)C#N)CC1
Show InChI InChI=1S/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CHEK1


Bioorg Med Chem Lett 16: 5907-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.053
BindingDB Entry DOI: 10.7270/Q27H1J73
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM12116
PNG
(3-(Indol-2-yl)indazole 6 | 3-[5-(morpholin-4-ylmet...)
Show SMILES N#Cc1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCOCC3)ccc2[nH]1
Show InChI InChI=1S/C21H19N5O/c22-12-14-1-3-17-19(10-14)24-25-21(17)20-11-16-9-15(2-4-18(16)23-20)13-26-5-7-27-8-6-26/h1-4,9-11,23H,5-8,13H2,(H,24,25)
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n/an/a 30n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin)


Bioorg Med Chem 23: 1858-68 (2015)


Article DOI: 10.1016/j.bmc.2015.02.004
BindingDB Entry DOI: 10.7270/Q26H4K23
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM12114
PNG
(1-(4-{[2-(6-chloro-1H-indazol-3-yl)-1H-indol-5-yl]...)
Show SMILES CC(=O)N1CCN(Cc2ccc3[nH]c(cc3c2)-c2n[nH]c3cc(Cl)ccc23)CC1
Show InChI InChI=1S/C22H22ClN5O/c1-14(29)28-8-6-27(7-9-28)13-15-2-5-19-16(10-15)11-21(24-19)22-18-4-3-17(23)12-20(18)25-26-22/h2-5,10-12,24H,6-9,13H2,1H3,(H,25,26)
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n/an/a 120n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)