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15 molecules are shown

Wt: 400.9
BDBM50332122
Wt: 386.8
BDBM50332123
Wt: 386.8
BDBM50332125
Wt: 386.8
BDBM50332126
Wt: 400.9
BDBM50332127
Wt: 386.8
BDBM50332130
Wt: 367.4
BDBM50332132
Wt: 353.4
BDBM50332133
Wt: 352.4
BDBM50332136
Wt: 386.8
BDBM50332137
Wt: 404.8
BDBM50332148
Wt: 387.8
BDBM50332171
Wt: 386.8
BDBM50332173
Wt: 372.8
BDBM50332174
Wt: 400.9
BDBM50332177

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50332122,50332123,50332125,50332126,50332127,50332130,50332132,50332133,50332136,50332137,50332148,50332171,50332173,50332174,50332177   
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)
BDBM50332171
PNG
((S)-2-(4-chlorophenyl)-4-(piperidin-3-ylamino)thie...)
Show SMILES NC(=O)c1nnc(N[C@H]2CCCNC2)c2cc(sc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C18H18ClN5OS/c19-11-5-3-10(4-6-11)14-8-13-16(26-14)15(17(20)25)23-24-18(13)22-12-2-1-7-21-9-12/h3-6,8,12,21H,1-2,7,9H2,(H2,20,25)(H,22,24)/t12-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting


Bioorg Med Chem Lett 20: 7216-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.105
BindingDB Entry DOI: 10.7270/Q2QV3MR6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50332173
PNG
((S)-2-(4-chlorophenyl)-4-(piperidin-3-ylamino)thie...)
Show SMILES NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(sc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H19ClN4OS/c20-12-5-3-11(4-6-12)16-8-14-17(26-16)15(18(21)25)10-23-19(14)24-13-2-1-7-22-9-13/h3-6,8,10,13,22H,1-2,7,9H2,(H2,21,25)(H,23,24)/t13-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting


Bioorg Med Chem Lett 20: 7216-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.105
BindingDB Entry DOI: 10.7270/Q2QV3MR6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50332136
PNG
((S)-2-phenyl-4-(piperidin-3-ylamino)thieno[3,2-c]p...)
Show SMILES NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(sc12)-c1ccccc1
Show InChI InChI=1S/C19H20N4OS/c20-18(24)15-11-22-19(23-13-7-4-8-21-10-13)14-9-16(25-17(14)15)12-5-2-1-3-6-12/h1-3,5-6,9,11,13,21H,4,7-8,10H2,(H2,20,24)(H,22,23)/t13-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting


Bioorg Med Chem Lett 20: 7216-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.105
BindingDB Entry DOI: 10.7270/Q2QV3MR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50332127
PNG
(4-((1R,2R)-2-aminocyclohexylamino)-2-(4-chlorophen...)
Show SMILES N[C@@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c2sc(cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H21ClN4OS/c21-12-7-5-11(6-8-12)17-9-13-18(27-17)14(19(23)26)10-24-20(13)25-16-4-2-1-3-15(16)22/h5-10,15-16H,1-4,22H2,(H2,23,26)(H,24,25)/t15-,16-/m1/s1
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n/an/a 2.71E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting


Bioorg Med Chem Lett 20: 7216-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.105
BindingDB Entry DOI: 10.7270/Q2QV3MR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50332122
PNG
(2-(4-chlorophenyl)-4-(piperidin-2-ylmethylamino)th...)
Show SMILES NC(=O)c1cnc(NCC2CCCCN2)c2cc(sc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H21ClN4OS/c21-13-6-4-12(5-7-13)17-9-15-18(27-17)16(19(22)26)11-25-20(15)24-10-14-3-1-2-8-23-14/h4-7,9,11,14,23H,1-3,8,10H2,(H2,22,26)(H,24,25)
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n/an/a 292n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting


Bioorg Med Chem Lett 20: 7216-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.105
BindingDB Entry DOI: 10.7270/Q2QV3MR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50332123
PNG
((S)-2-(4-chlorophenyl)-4-(pyrrolidin-2-ylmethylami...)
Show SMILES NC(=O)c1cnc(NC[C@@H]2CCCN2)c2cc(sc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H19ClN4OS/c20-12-5-3-11(4-6-12)16-8-14-17(26-16)15(18(21)25)10-24-19(14)23-9-13-2-1-7-22-13/h3-6,8,10,13,22H,1-2,7,9H2,(H2,21,25)(H,23,24)/t13-/m0/s1
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n/an/a 197n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting


Bioorg Med Chem Lett 20: 7216-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.105
BindingDB Entry DOI: 10.7270/Q2QV3MR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50332137
PNG
((S)-2-(2-chlorophenyl)-4-(piperidin-3-ylamino)thie...)
Show SMILES NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(sc12)-c1ccccc1Cl
Show InChI InChI=1S/C19H19ClN4OS/c20-15-6-2-1-5-12(15)16-8-13-17(26-16)14(18(21)25)10-23-19(13)24-11-4-3-7-22-9-11/h1-2,5-6,8,10-11,22H,3-4,7,9H2,(H2,21,25)(H,23,24)/t11-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting


Bioorg Med Chem Lett 20: 7216-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.105
BindingDB Entry DOI: 10.7270/Q2QV3MR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50332130
PNG
((S)-2-(3-chlorophenyl)-4-(piperidin-3-ylamino)thie...)
Show SMILES NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(sc12)-c1cccc(Cl)c1
Show InChI InChI=1S/C19H19ClN4OS/c20-12-4-1-3-11(7-12)16-8-14-17(26-16)15(18(21)25)10-23-19(14)24-13-5-2-6-22-9-13/h1,3-4,7-8,10,13,22H,2,5-6,9H2,(H2,21,25)(H,23,24)/t13-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting


Bioorg Med Chem Lett 20: 7216-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.105
BindingDB Entry DOI: 10.7270/Q2QV3MR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50332132
PNG
((S)-2-(3-aminophenyl)-4-(piperidin-3-ylamino)thien...)
Show SMILES NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(sc12)-c1cccc(N)c1
Show InChI InChI=1S/C19H21N5OS/c20-12-4-1-3-11(7-12)16-8-14-17(26-16)15(18(21)25)10-23-19(14)24-13-5-2-6-22-9-13/h1,3-4,7-8,10,13,22H,2,5-6,9,20H2,(H2,21,25)(H,23,24)/t13-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting


Bioorg Med Chem Lett 20: 7216-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.105
BindingDB Entry DOI: 10.7270/Q2QV3MR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50332148
PNG
((S)-2-(4-chloro-3-fluorophenyl)-4-(piperidin-3-yla...)
Show SMILES NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(sc12)-c1ccc(Cl)c(F)c1
Show InChI InChI=1S/C19H18ClFN4OS/c20-14-4-3-10(6-15(14)21)16-7-12-17(27-16)13(18(22)26)9-24-19(12)25-11-2-1-5-23-8-11/h3-4,6-7,9,11,23H,1-2,5,8H2,(H2,22,26)(H,24,25)/t11-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting


Bioorg Med Chem Lett 20: 7216-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.105
BindingDB Entry DOI: 10.7270/Q2QV3MR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50332174
PNG
((S)-2-(4-chlorophenyl)-4-(pyrrolidin-3-ylamino)thi...)
Show SMILES NC(=O)c1cnc(N[C@H]2CCNC2)c2cc(sc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C18H17ClN4OS/c19-11-3-1-10(2-4-11)15-7-13-16(25-15)14(17(20)24)9-22-18(13)23-12-5-6-21-8-12/h1-4,7,9,12,21H,5-6,8H2,(H2,20,24)(H,22,23)/t12-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting


Bioorg Med Chem Lett 20: 7216-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.105
BindingDB Entry DOI: 10.7270/Q2QV3MR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50332125
PNG
((R)-4-(3-aminopiperidin-1-yl)-2-(4-chlorophenyl)th...)
Show SMILES N[C@@H]1CCCN(C1)c1ncc(C(N)=O)c2sc(cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H19ClN4OS/c20-12-5-3-11(4-6-12)16-8-14-17(26-16)15(18(22)25)9-23-19(14)24-7-1-2-13(21)10-24/h3-6,8-9,13H,1-2,7,10,21H2,(H2,22,25)/t13-/m1/s1
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n/an/a 148n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting


Bioorg Med Chem Lett 20: 7216-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.105
BindingDB Entry DOI: 10.7270/Q2QV3MR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50332126
PNG
((R)-2-(4-chlorophenyl)-4-(piperidin-3-ylamino)thie...)
Show SMILES NC(=O)c1cnc(N[C@@H]2CCCNC2)c2cc(sc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H19ClN4OS/c20-12-5-3-11(4-6-12)16-8-14-17(26-16)15(18(21)25)10-23-19(14)24-13-2-1-7-22-9-13/h3-6,8,10,13,22H,1-2,7,9H2,(H2,21,25)(H,23,24)/t13-/m1/s1
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n/an/a 211n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting


Bioorg Med Chem Lett 20: 7216-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.105
BindingDB Entry DOI: 10.7270/Q2QV3MR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50332133
PNG
((S)-4-(piperidin-3-ylamino)-2-(pyridin-4-yl)thieno...)
Show SMILES NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(sc12)-c1ccncc1
Show InChI InChI=1S/C18H19N5OS/c19-17(24)14-10-22-18(23-12-2-1-5-21-9-12)13-8-15(25-16(13)14)11-3-6-20-7-4-11/h3-4,6-8,10,12,21H,1-2,5,9H2,(H2,19,24)(H,22,23)/t12-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting


Bioorg Med Chem Lett 20: 7216-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.105
BindingDB Entry DOI: 10.7270/Q2QV3MR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50332177
PNG
((S)-4-(azepan-3-ylamino)-2-(4-chlorophenyl)thieno[...)
Show SMILES NC(=O)c1cnc(N[C@H]2CCCCNC2)c2cc(sc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H21ClN4OS/c21-13-6-4-12(5-7-13)17-9-15-18(27-17)16(19(22)26)11-24-20(15)25-14-3-1-2-8-23-10-14/h4-7,9,11,14,23H,1-3,8,10H2,(H2,22,26)(H,24,25)/t14-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting


Bioorg Med Chem Lett 20: 7216-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.105
BindingDB Entry DOI: 10.7270/Q2QV3MR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)