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Compile Data Set for Download or QSAR

Found 459 hits with Last Name = 'tao' and Initial = 'w'   
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
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379643
PNG
(CHEMBL2011353)
Show SMILES CC(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)C(=O)NCCN)c1
Show InChI InChI=1S/C22H26N8O2S/c1-15(31)29-6-8-30(9-7-29)18-2-4-25-20(11-18)28-22-27-14-19(33-22)16-10-17(13-24-12-16)21(32)26-5-3-23/h2,4,10-14H,3,5-9,23H2,1H3,(H,26,32)(H,25,27,28)
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n/an/a 0.0300n/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 (Human))
BDBM50379642
PNG
(CHEMBL2011352)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)C(=O)NCCN)c1
Show InChI InChI=1S/C21H26N8O3S2/c1-34(31,32)29-8-6-28(7-9-29)17-2-4-24-19(11-17)27-21-26-14-18(33-21)15-10-16(13-23-12-15)20(30)25-5-3-22/h2,4,10-14H,3,5-9,22H2,1H3,(H,25,30)(H,24,26,27)
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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 (Human))
BDBM50379652
PNG
(CHEMBL2013170)
Show SMILES NCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCC(F)(F)CC2)s1
Show InChI InChI=1S/C20H21F2N7OS/c21-20(22)2-5-29(6-3-20)15-1-4-25-17(8-15)28-19-26-11-16(31-19)13-7-14(10-24-9-13)18(30)27-12-23/h1,4,7-11H,2-3,5-6,12,23H2,(H,27,30)(H,25,26,28)
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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
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379641
PNG
(CHEMBL2010809)
Show SMILES NCCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCOCC2)s1
Show InChI InChI=1S/C20H23N7O2S/c21-2-4-24-19(28)15-9-14(11-22-12-15)17-13-25-20(30-17)26-18-10-16(1-3-23-18)27-5-7-29-8-6-27/h1,3,9-13H,2,4-8,21H2,(H,24,28)(H,23,25,26)
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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 (Human))
BDBM50379651
PNG
(CHEMBL2013169)
Show SMILES NCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCC(F)CC2)s1
Show InChI InChI=1S/C20H22FN7OS/c21-15-2-5-28(6-3-15)16-1-4-24-18(8-16)27-20-25-11-17(30-20)13-7-14(10-23-9-13)19(29)26-12-22/h1,4,7-11,15H,2-3,5-6,12,22H2,(H,26,29)(H,24,25,27)
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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 B-raf


(Homo sapiens (Human))
BDBM50139058
PNG
(CHEMBL3752213)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-c1cc2cnc(NC[C@H](C)NC(=O)OC)cc2cc1OC |r,wU:23.24,(-13.09,.93,;-12.02,1.55,;-10.69,.78,;-9.35,1.54,;-9.35,2.78,;-8.28,2.16,;-8.02,.77,;-6.68,1.54,;-6.68,3.08,;-5.35,3.85,;-4.01,3.08,;-2.95,3.7,;-4.01,1.54,;-5.35,.77,;-5.35,-.46,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;4,-1.54,;5.33,-.76,;6.67,-1.53,;6.67,-2.76,;8,-.76,;9.34,-1.53,;9.34,-2.76,;10.67,-.75,;11.74,-1.37,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-4.01,-1.54,;-4.01,-2.77,)|
Show InChI InChI=1/C24H28F2N4O5S/c1-5-8-36(32,33)30-19-7-6-18(25)22(23(19)26)17-9-16-13-28-21(11-15(16)10-20(17)34-3)27-12-14(2)29-24(31)35-4/h6-7,9-11,13-14,30H,5,8,12H2,1-4H3,(H,27,28)(H,29,31)/t14-/s2
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n/an/a 0.100n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay


Bioorg Med Chem Lett 26: 819-23 (2016)


BindingDB Entry DOI: 10.7270/Q2W097S9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM12133
PNG
(3-(Indol-2-yl)indazole 23 | [5-(3-{5-[(4-fluoropip...)
Show SMILES NCc1[nH]nnc1-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCC(F)CC3)ccc2[nH]1
Show InChI InChI=1S/C24H25FN8/c25-17-5-7-33(8-6-17)13-14-1-4-19-16(9-14)11-21(27-19)24-18-3-2-15(10-20(18)28-30-24)23-22(12-26)29-32-31-23/h1-4,9-11,17,27H,5-8,12-13,26H2,(H,28,30)(H,29,31,32)
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n/an/a 0.110n/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)
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM24103
PNG
(1,4-diaryl-4,5-dihydropyrazole, 25 | 1-[(4R)-4-[3-...)
Show SMILES CN(C)CCC[C@]1(CN(N=C1C(C)=O)c1cc(C)ccc1F)c1ccccc1 |r,c:9|
Show InChI InChI=1S/C23H28FN3O/c1-17-11-12-20(24)21(15-17)27-16-23(13-8-14-26(3)4,22(25-27)18(2)28)19-9-6-5-7-10-19/h5-7,9-12,15H,8,13-14,16H2,1-4H3/t23-/m0/s1
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n/an/a 0.200n/an/an/an/a7.023



Merck Research Laboratories



Assay Description
The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...


Bioorg Med Chem Lett 17: 5677-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.074
BindingDB Entry DOI: 10.7270/Q20C4T36
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(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 0.25n/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 (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 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 (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM12132
PNG
(3-(Indol-2-yl)indazole 22 | [5-(3-{5-[(4-fluoropip...)
Show SMILES OCc1[nH]nnc1-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCC(F)CC3)ccc2[nH]1
Show InChI InChI=1S/C24H24FN7O/c25-17-5-7-32(8-6-17)12-14-1-4-19-16(9-14)11-21(26-19)24-18-3-2-15(10-20(18)27-29-24)23-22(13-33)28-31-30-23/h1-4,9-11,17,26,33H,5-8,12-13H2,(H,27,29)(H,28,30,31)
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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 (Human))
BDBM50379622
PNG
(CHEMBL2013161)
Show SMILES NCCNC(=O)c1cncc(c1)-c1cnc(Nc2ncccc2Cl)s1
Show InChI InChI=1S/C16H15ClN6OS/c17-12-2-1-4-20-14(12)23-16-22-9-13(25-16)10-6-11(8-19-7-10)15(24)21-5-3-18/h1-2,4,6-9H,3,5,18H2,(H,21,24)(H,20,22,23)
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n/an/a 0.300n/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
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50223460
PNG
(6-(3-aminopropyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazo...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccc(O)cc1
Show InChI InChI=1S/C25H22N4O2/c26-9-1-2-17-11-22-23(15-3-6-19(30)7-4-15)14-27-25(31)24(22)21-10-16(5-8-20(17)21)18-12-28-29-13-18/h3-8,10-14,30H,1-2,9,26H2,(H,27,31)(H,28,29)
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50195211
PNG
(2-oxo-3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)-1...)
Show SMILES NC(=O)c1ccc2[nH]c(=O)c(cc2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1
Show InChI InChI=1S/C24H24N4O2/c25-23(29)16-5-7-21-18(11-16)12-19(24(30)27-21)22-13-17-10-15(4-6-20(17)26-22)14-28-8-2-1-3-9-28/h4-7,10-13,26H,1-3,8-9,14H2,(H2,25,29)(H,27,30)
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n/an/a 0.340n/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
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220966
PNG
(1-[(3R,3aR)-8-fluoro-3-(3-morpholin-4-yl-propyl)-3...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN1CCOCC1)c1ccccc1 |t:3|
Show InChI InChI=1S/C25H28FN3O3/c1-18(30)24-25(19-6-3-2-4-7-19,10-5-11-28-12-14-31-15-13-28)23-17-32-22-9-8-20(26)16-21(22)29(23)27-24/h2-4,6-9,16,23H,5,10-15,17H2,1H3/t23-,25+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379645
PNG
(CHEMBL2013162)
Show SMILES Cc1cccnc1Nc1ncc(s1)-c1cncc(c1)C(=O)NCCN
Show InChI InChI=1S/C17H18N6OS/c1-11-3-2-5-20-15(11)23-17-22-10-14(25-17)12-7-13(9-19-8-12)16(24)21-6-4-18/h2-3,5,7-10H,4,6,18H2,1H3,(H,21,24)(H,20,22,23)
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n/an/a 0.400n/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
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50181139
PNG
((S)-2-amino-2-cyclopropyl-1-((S)-4-(2,5-difluoroph...)
Show SMILES N[C@@H](C1CC1)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:10|
Show InChI InChI=1S/C21H20F2N2O2/c22-15-6-7-18(23)17(10-15)14-9-19(13-2-1-3-16(26)8-13)25(11-14)21(27)20(24)12-4-5-12/h1-3,6-10,12,19-20,26H,4-5,11,24H2/t19-,20-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220958
PNG
(1-[(3R,3aR)-3-(3-amino-propyl)-8-fluoro-3-phenyl-3...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN)c1ccccc1 |t:3|
Show InChI InChI=1S/C21H22FN3O2/c1-14(26)20-21(10-5-11-23,15-6-3-2-4-7-15)19-13-27-18-9-8-16(22)12-17(18)25(19)24-20/h2-4,6-9,12,19H,5,10-11,13,23H2,1H3/t19-,21+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50223478
PNG
(6-(2-aminoethyl)-9-(1H-pyrrol-2-yl)benzo[h]isoquin...)
Show SMILES NCCc1cc2cc[nH]c(=O)c2c2cc(ccc12)-c1ccc[nH]1
Show InChI InChI=1S/C19H17N3O/c20-7-5-12-10-14-6-9-22-19(23)18(14)16-11-13(3-4-15(12)16)17-2-1-8-21-17/h1-4,6,8-11,21H,5,7,20H2,(H,22,23)
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50139059
PNG
(CHEMBL3753260)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-c1cc2cnc(NC[C@H](C)NC(=O)OC)cc2cc1CC |r,wU:23.24,(-13.09,.93,;-12.02,1.55,;-10.69,.78,;-9.35,1.54,;-9.35,2.78,;-8.28,2.16,;-8.02,.77,;-6.68,1.54,;-6.68,3.08,;-5.35,3.85,;-4.01,3.08,;-2.95,3.7,;-4.01,1.54,;-5.35,.77,;-5.35,-.46,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;4,-1.54,;5.33,-.76,;6.67,-1.53,;6.67,-2.76,;8,-.76,;9.34,-1.53,;9.34,-2.76,;10.67,-.75,;11.74,-1.37,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-4.01,-1.54,;-4.01,-2.77,)|
Show InChI InChI=1/C25H30F2N4O4S/c1-5-9-36(33,34)31-21-8-7-20(26)23(24(21)27)19-11-18-14-29-22(12-17(18)10-16(19)6-2)28-13-15(3)30-25(32)35-4/h7-8,10-12,14-15,31H,5-6,9,13H2,1-4H3,(H,28,29)(H,30,32)/t15-/s2
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n/an/a 0.600n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay


Bioorg Med Chem Lett 26: 819-23 (2016)


BindingDB Entry DOI: 10.7270/Q2W097S9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50223480
PNG
(6-(2-aminoethyl)-9-(4-(morpholinomethyl)phenyl)ben...)
Show SMILES NCCc1cc2cc[nH]c(=O)c2c2cc(ccc12)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C26H27N3O2/c27-9-7-21-15-22-8-10-28-26(30)25(22)24-16-20(5-6-23(21)24)19-3-1-18(2-4-19)17-29-11-13-31-14-12-29/h1-6,8,10,15-16H,7,9,11-14,17,27H2,(H,28,30)
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50195197
PNG
(6-(isothiazol-4-yl)-3-(5-(piperidin-1-ylmethyl)-1H...)
Show SMILES O=c1[nH]c2ccc(cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1)-c1cnsc1
Show InChI InChI=1S/C26H24N4OS/c31-26-22(12-20-11-18(5-7-24(20)29-26)21-14-27-32-16-21)25-13-19-10-17(4-6-23(19)28-25)15-30-8-2-1-3-9-30/h4-7,10-14,16,28H,1-3,8-9,15H2,(H,29,31)
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n/an/a 0.640n/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
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50195213
PNG
(3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)-6-(1H-p...)
Show SMILES O=c1[nH]c2ccc(cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1)-c1cn[nH]c1
Show InChI InChI=1S/C26H25N5O/c32-26-22(12-20-11-18(5-7-24(20)30-26)21-14-27-28-15-21)25-13-19-10-17(4-6-23(19)29-25)16-31-8-2-1-3-9-31/h4-7,10-15,29H,1-3,8-9,16H2,(H,27,28)(H,30,32)
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n/an/a 0.650n/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 (Human))
BDBM50195198
PNG
(3-(5-((4-(aminomethyl)piperidin-1-yl)methyl)-1H-in...)
Show SMILES NCC1CCN(Cc2ccc3[nH]c(cc3c2)-c2cc3cc(ccc3[nH]c2=O)C(N)=O)CC1
Show InChI InChI=1S/C25H27N5O2/c26-13-15-5-7-30(8-6-15)14-16-1-3-21-18(9-16)12-23(28-21)20-11-19-10-17(24(27)31)2-4-22(19)29-25(20)32/h1-4,9-12,15,28H,5-8,13-14,26H2,(H2,27,31)(H,29,32)
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n/an/a 0.700n/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 (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50195200
PNG
(3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)-6-(1H-1...)
Show SMILES O=c1[nH]c2ccc(cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1)-n1ccnn1
Show InChI InChI=1S/C25H24N6O/c32-25-21(14-19-13-20(5-7-23(19)28-25)31-11-8-26-29-31)24-15-18-12-17(4-6-22(18)27-24)16-30-9-2-1-3-10-30/h4-8,11-15,27H,1-3,9-10,16H2,(H,28,32)
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n/an/a 0.740n/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
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50223454
PNG
(6-(3-aminopropyl)-4-(2-chlorophenyl)-9-(1H-pyrazol...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccccc1Cl
Show InChI InChI=1S/C25H21ClN4O/c26-23-6-2-1-5-19(23)22-14-28-25(31)24-20-10-15(17-12-29-30-13-17)7-8-18(20)16(4-3-9-27)11-21(22)24/h1-2,5-8,10-14H,3-4,9,27H2,(H,28,31)(H,29,30)
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50139057
PNG
(CHEMBL3752762)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-c1cc2cnc(N)cc2cc1OC |(-13.09,.93,;-12.02,1.55,;-10.69,.78,;-9.35,1.54,;-9.35,2.78,;-8.28,2.16,;-8.02,.77,;-6.68,1.54,;-6.68,3.08,;-5.35,3.85,;-4.01,3.08,;-2.95,3.7,;-4.01,1.54,;-5.35,.77,;-5.35,-.46,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-4.01,-1.54,;-4.01,-2.77,)|
Show InChI InChI=1S/C19H19F2N3O3S/c1-3-6-28(25,26)24-15-5-4-14(20)18(19(15)21)13-7-12-10-23-17(22)9-11(12)8-16(13)27-2/h4-5,7-10,24H,3,6H2,1-2H3,(H2,22,23)
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n/an/a 0.800n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay


Bioorg Med Chem Lett 26: 819-23 (2016)


BindingDB Entry DOI: 10.7270/Q2W097S9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50139056
PNG
(CHEMBL3754618)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-c1ccc2cc(NC[C@H](C)NC(=O)OC)ncc2c1 |r|
Show InChI InChI=1/C23H26F2N4O4S/c1-4-9-34(31,32)29-19-8-7-18(24)21(22(19)25)16-6-5-15-11-20(27-13-17(15)10-16)26-12-14(2)28-23(30)33-3/h5-8,10-11,13-14,29H,4,9,12H2,1-3H3,(H,26,27)(H,28,30)/t14-/s2
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n/an/a 0.800n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay


Bioorg Med Chem Lett 26: 819-23 (2016)


BindingDB Entry DOI: 10.7270/Q2W097S9
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220324
PNG
(1-((R)-5-((S)-3-amino-2-fluoropropyl)-3-(2,5-diflu...)
Show SMILES CC(=O)N1N=C(C[C@@]1(C[C@H](F)CN)c1ccccc1)c1cc(F)ccc1F |c:4|
Show InChI InChI=1S/C20H20F3N3O/c1-13(27)26-20(10-16(22)12-24,14-5-3-2-4-6-14)11-19(25-26)17-9-15(21)7-8-18(17)23/h2-9,16H,10-12,24H2,1H3/t16-,20-/m0/s1
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n/an/a 0.820n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50195218
PNG
(3-(5-(morpholinomethyl)-1H-indol-2-yl)-6-(1H-pyraz...)
Show SMILES O=c1[nH]c2ccc(cc2cc1-c1cc2cc(CN3CCOCC3)ccc2[nH]1)-c1cn[nH]c1
Show InChI InChI=1S/C25H23N5O2/c31-25-21(11-19-10-17(2-4-23(19)29-25)20-13-26-27-14-20)24-12-18-9-16(1-3-22(18)28-24)15-30-5-7-32-8-6-30/h1-4,9-14,28H,5-8,15H2,(H,26,27)(H,29,31)
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n/an/a 0.830n/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
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220964
PNG
(1-[3-((3R,3aR)-2-acetyl-8-fluoro-3-phenyl-3a,4-dih...)
Show SMILES CN1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2C(C)=O)c2ccccc2)CCC1=O |c:22|
Show InChI InChI=1S/C27H31FN4O3/c1-19(33)26-27(20-7-4-3-5-8-20,12-6-13-31-14-11-25(34)30(2)15-16-31)24-18-35-23-10-9-21(28)17-22(23)32(24)29-26/h3-5,7-10,17,24H,6,11-16,18H2,1-2H3/t24-,27+/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220326
PNG
((S)-1-(5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-...)
Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F |c:4|
Show InChI InChI=1S/C20H21F2N3O/c1-14(26)25-20(10-5-11-23,15-6-3-2-4-7-15)13-19(24-25)17-12-16(21)8-9-18(17)22/h2-4,6-9,12H,5,10-11,13,23H2,1H3/t20-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50195216
PNG
(3-(5-((4-fluoropiperidin-1-yl)methyl)-1H-indol-2-y...)
Show SMILES FC1CCN(Cc2ccc3[nH]c(cc3c2)-c2cc3cc(ccc3[nH]c2=O)-c2cn[nH]c2)CC1
Show InChI InChI=1S/C26H24FN5O/c27-21-5-7-32(8-6-21)15-16-1-3-23-18(9-16)12-25(30-23)22-11-19-10-17(20-13-28-29-14-20)2-4-24(19)31-26(22)33/h1-4,9-14,21,30H,5-8,15H2,(H,28,29)(H,31,33)
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n/an/a 1n/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 (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50223484
PNG
(6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazo...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1cccc(O)c1
Show InChI InChI=1S/C25H22N4O2/c26-8-2-4-17-11-22-23(16-3-1-5-19(30)9-16)14-27-25(31)24(22)21-10-15(6-7-20(17)21)18-12-28-29-13-18/h1,3,5-7,9-14,30H,2,4,8,26H2,(H,27,31)(H,28,29)
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220967
PNG
(1-[(3R,3aR)-8-chloro-3-(3-dimethylamino-propyl)-3-...)
Show SMILES CN(C)CCC[C@]1([C@@H]2COc3ccc(Cl)cc3N2N=C1C(C)=O)c1ccccc1 |c:20|
Show InChI InChI=1S/C23H26ClN3O2/c1-16(28)22-23(12-7-13-26(2)3,17-8-5-4-6-9-17)21-15-29-20-11-10-18(24)14-19(20)27(21)25-22/h4-6,8-11,14,21H,7,12-13,15H2,1-3H3/t21-,23+/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 kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220331
PNG
(1-((S)-5-(3-((1R,4R)-5-oxa-2-aza-bicyclo[2.2.1]hep...)
Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN1C[C@H]2C[C@@H]1CO2)c1ccccc1)c1cc(F)ccc1F |c:4|
Show InChI InChI=1S/C25H27F2N3O2/c1-17(31)30-25(18-6-3-2-4-7-18,10-5-11-29-15-21-13-20(29)16-32-21)14-24(28-30)22-12-19(26)8-9-23(22)27/h2-4,6-9,12,20-21H,5,10-11,13-16H2,1H3/t20-,21-,25+/m1/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 KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220320
PNG
(1-((S)-3-(2,5-difluorophenyl)-5-(3-((S)-3-fluoropy...)
Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN1CC[C@H](F)C1)c1ccccc1)c1cc(F)ccc1F |c:4|
Show InChI InChI=1S/C24H26F3N3O/c1-17(31)30-24(18-6-3-2-4-7-18,11-5-12-29-13-10-20(26)16-29)15-23(28-30)21-14-19(25)8-9-22(21)27/h2-4,6-9,14,20H,5,10-13,15-16H2,1H3/t20-,24-/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 KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220970
PNG
(1-[(3R,3aR)-8-methyl-3-(3-morpholin-4-yl-propyl)-3...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(C)cc23)[C@@]1(CCCN1CCOCC1)c1ccccc1 |t:3|
Show InChI InChI=1S/C26H31N3O3/c1-19-9-10-23-22(17-19)29-24(18-32-23)26(25(27-29)20(2)30,21-7-4-3-5-8-21)11-6-12-28-13-15-31-16-14-28/h3-5,7-10,17,24H,6,11-16,18H2,1-2H3/t24-,26+/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 kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220969
PNG
(1-{(3R,3aR)-3-[3-(4-acetyl-piperazin-1-yl)-propyl]...)
Show SMILES CC(=O)N1CCN(CCC[C@]2([C@@H]3COc4ccc(Cl)cc4N3N=C2C(C)=O)c2ccccc2)CC1 |c:24|
Show InChI InChI=1S/C27H31ClN4O3/c1-19(33)26-27(21-7-4-3-5-8-21,11-6-12-30-13-15-31(16-14-30)20(2)34)25-18-35-24-10-9-22(28)17-23(24)32(25)29-26/h3-5,7-10,17,25H,6,11-16,18H2,1-2H3/t25-,27+/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 kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220332
PNG
(1-((S)-5-(3-(2-aza-bicyclo[2.2.1]heptan-2-yl)propy...)
Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN1CC2CCC1C2)c1ccccc1)c1cc(F)ccc1F |c:4,TLB:10:11:17:14.15|
Show InChI InChI=1S/C26H29F2N3O/c1-18(32)31-26(20-6-3-2-4-7-20,12-5-13-30-17-19-8-10-22(30)14-19)16-25(29-31)23-15-21(27)9-11-24(23)28/h2-4,6-7,9,11,15,19,22H,5,8,10,12-14,16-17H2,1H3/t19?,22?,26-/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 KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50195209
PNG
(6-(1-methyl-1H-pyrazol-4-yl)-3-(5-(piperidin-1-ylm...)
Show SMILES Cn1cc(cn1)-c1ccc2[nH]c(=O)c(cc2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1
Show InChI InChI=1S/C27H27N5O/c1-31-17-22(15-28-31)19-6-8-25-21(12-19)13-23(27(33)30-25)26-14-20-11-18(5-7-24(20)29-26)16-32-9-3-2-4-10-32/h5-8,11-15,17,29H,2-4,9-10,16H2,1H3,(H,30,33)
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n/an/a 1.10n/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 (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50220886
PNG
(5-(3-aminopropyl)-7,8-dicyclohexyl-3-methyl-2H-pyr...)
Show SMILES Cc1[nH]nc2c1c(=O)n(CCCN)c1cc(C3CCCCC3)c(cc21)C1CCCCC1
Show InChI InChI=1S/C26H36N4O/c1-17-24-25(29-28-17)22-15-20(18-9-4-2-5-10-18)21(19-11-6-3-7-12-19)16-23(22)30(26(24)31)14-8-13-27/h15-16,18-19H,2-14,27H2,1H3,(H,28,29)
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1 by fluorescence assay


Bioorg Med Chem Lett 17: 5989-94 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.051
BindingDB Entry DOI: 10.7270/Q2K93775
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50181138
PNG
((S)-2-amino-1-((S)-4-(2,5-difluorophenyl)-2-(3-hyd...)
Show SMILES CC(C)[C@H](N)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:9|
Show InChI InChI=1S/C21H22F2N2O2/c1-12(2)20(24)21(27)25-11-14(17-10-15(22)6-7-18(17)23)9-19(25)13-4-3-5-16(26)8-13/h3-10,12,19-20,26H,11,24H2,1-2H3/t19-,20-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM24096
PNG
(1,4-diaryl-4,5-dihydropyrazole, 16 | 1-[1-(2,5-dif...)
Show SMILES CC(=O)C1=NN(CC1(CCCN1C[C@@H]2C[C@H]1CO2)c1ccccc1)c1cc(F)ccc1F |r,t:3|
Show InChI InChI=1S/C25H27F2N3O2/c1-17(31)24-25(18-6-3-2-4-7-18,10-5-11-29-14-21-13-20(29)15-32-21)16-30(28-24)23-12-19(26)8-9-22(23)27/h2-4,6-9,12,20-21H,5,10-11,13-16H2,1H3/t20-,21-,25?/m0/s1
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n/an/a 1.20n/an/an/an/a7.023



Merck Research Laboratories



Assay Description
The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...


Bioorg Med Chem Lett 17: 5677-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.074
BindingDB Entry DOI: 10.7270/Q20C4T36
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50223473
PNG
(6-(3-aminopropyl)-4-(4-chlorophenyl)-9-(1H-pyrazol...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H21ClN4O/c26-19-6-3-15(4-7-19)23-14-28-25(31)24-21-10-16(18-12-29-30-13-18)5-8-20(21)17(2-1-9-27)11-22(23)24/h3-8,10-14H,1-2,9,27H2,(H,28,31)(H,29,30)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50223475
PNG
(6-(3-aminopropyl)-4-(2,4-dichlorophenyl)-9-(1H-pyr...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C25H20Cl2N4O/c26-17-4-6-19(23(27)10-17)22-13-29-25(32)24-20-8-14(16-11-30-31-12-16)3-5-18(20)15(2-1-7-28)9-21(22)24/h3-6,8-13H,1-2,7,28H2,(H,29,32)(H,30,31)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM92404
PNG
(CHEMBL250843 | PDK1 inhibitor, 5)
Show SMILES Cc1[nH]nc2c1c(=O)n(CCCN)c1ccc(Cl)cc21
Show InChI InChI=1S/C14H15ClN4O/c1-8-12-13(18-17-8)10-7-9(15)3-4-11(10)19(14(12)20)6-2-5-16/h3-4,7H,2,5-6,16H2,1H3,(H,17,18)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1 by fluorescence assay


Bioorg Med Chem Lett 17: 5989-94 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.051
BindingDB Entry DOI: 10.7270/Q2K93775
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220321
PNG
((S)-1-(3-(2,5-difluorophenyl)-5-phenyl-5-(3-(pyrro...)
Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN1CCCC1)c1ccccc1)c1cc(F)ccc1F |c:4|
Show InChI InChI=1S/C24H27F2N3O/c1-18(30)29-24(19-8-3-2-4-9-19,12-7-15-28-13-5-6-14-28)17-23(27-29)21-16-20(25)10-11-22(21)26/h2-4,8-11,16H,5-7,12-15,17H2,1H3/t24-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50181137
PNG
((S)-1-((S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphen...)
Show SMILES CC(C)(C)[C@H](O)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:10|
Show InChI InChI=1S/C22H23F2NO3/c1-22(2,3)20(27)21(28)25-12-14(17-11-15(23)7-8-18(17)24)10-19(25)13-5-4-6-16(26)9-13/h4-11,19-20,26-27H,12H2,1-3H3/t19-,20+/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220330
PNG
((S)-1-(3-(2,5-difluorophenyl)-5-(3-(dimethylamino)...)
Show SMILES CN(C)CCC[C@]1(CC(=NN1C(C)=O)c1cc(F)ccc1F)c1ccccc1 |c:8|
Show InChI InChI=1S/C22H25F2N3O/c1-16(28)27-22(12-7-13-26(2)3,17-8-5-4-6-9-17)15-21(25-27)19-14-18(23)10-11-20(19)24/h4-6,8-11,14H,7,12-13,15H2,1-3H3/t22-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
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