Found 210 hits with Last Name = 're depaolini' and Initial = 's' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Serine/threonine-protein kinase PLK1
(Homo sapiens (Human)) | BDBM50343559
(1-(2-HYDROXYETHYL)-8-[[5-(4-METHYLPIPERAZIN-1-YL)-...)Show SMILES CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(CCO)c4-c3n2)C(N)=O)c1 Show InChI InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences srl
Curated by ChEMBL
| Assay Description
Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting |
Bioorg Med Chem Lett 21: 2969-74 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.054
BindingDB Entry DOI: 10.7270/Q27M088W |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Serine/threonine-protein kinase PLK1
(Homo sapiens (Human)) | BDBM50329914
(1-methyl-8-(5-(4-methylpiperazin-1-yl)-2-(trifluor...)Show SMILES CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1 Show InChI InChI=1S/C23H25F3N8O2/c1-32-7-9-34(10-8-32)14-4-6-17(36-23(24,25)26)16(11-14)29-22-28-12-13-3-5-15-19(21(27)35)31-33(2)20(15)18(13)30-22/h4,6,11-12H,3,5,7-10H2,1-2H3,(H2,27,35)(H,28,29,30) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences srl
Curated by ChEMBL
| Assay Description
Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting |
Bioorg Med Chem Lett 21: 2969-74 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.054
BindingDB Entry DOI: 10.7270/Q27M088W |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Serine/threonine-protein kinase PLK1
(Homo sapiens (Human)) | BDBM50343568
(1-methyl-8-(5-(1-methyl-1,2,3,6-tetrahydropyridin-...)Show SMILES CN1CCC(=CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1 |c:4| Show InChI InChI=1S/C24H24F3N7O2/c1-33-9-7-13(8-10-33)14-4-6-18(36-24(25,26)27)17(11-14)30-23-29-12-15-3-5-16-20(22(28)35)32-34(2)21(16)19(15)31-23/h4,6-7,11-12H,3,5,8-10H2,1-2H3,(H2,28,35)(H,29,30,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences srl
Curated by ChEMBL
| Assay Description
Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting |
Bioorg Med Chem Lett 21: 2969-74 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.054
BindingDB Entry DOI: 10.7270/Q27M088W |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PLK1
(Homo sapiens (Human)) | BDBM50343569
(9-methyl-2-(5-(1-methylpiperidin-4-yl)-2-(trifluor...)Show SMILES CN1CCC(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(cn(C)c4-c3n2)C(N)=O)c1 Show InChI InChI=1S/C25H27F3N6O2/c1-33-9-7-14(8-10-33)15-4-6-20(36-25(26,27)28)19(11-15)31-24-30-12-16-3-5-17-18(23(29)35)13-34(2)22(17)21(16)32-24/h4,6,11-14H,3,5,7-10H2,1-2H3,(H2,29,35)(H,30,31,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences srl
Curated by ChEMBL
| Assay Description
Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting |
Bioorg Med Chem Lett 21: 2969-74 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.054
BindingDB Entry DOI: 10.7270/Q27M088W |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579779
(CHEMBL5091519)Show SMILES Cl.Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1nc2CCN(Cc2s1)C1CC1 |r,wU:12.12,15.19,(65.78,-4.32,;78.94,-3.56,;78.95,-5.1,;80.28,-5.86,;80.29,-7.41,;81.63,-8.18,;78.95,-8.19,;77.62,-7.41,;76.15,-7.89,;75.25,-6.64,;76.15,-5.4,;77.62,-5.87,;75.67,-9.35,;74.17,-9.66,;73.69,-11.12,;74.71,-12.27,;76.22,-11.96,;76.71,-10.49,;74.23,-13.74,;75.25,-14.89,;72.72,-14.05,;71.69,-12.9,;70.15,-13.04,;69.54,-11.64,;68.08,-11.17,;67.76,-9.66,;68.91,-8.64,;70.37,-9.12,;70.68,-10.61,;72.01,-11.38,;68.59,-7.13,;69.08,-5.67,;67.57,-5.98,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579781
(CHEMBL5094847)Show SMILES CC1(C)Cc2nc(NC(=O)[C@H]3CC[C@H](CC3)n3cnc4c(N)nc(Cl)nc34)sc2C(C)(C)N1 |r,wU:13.16,10.9,(21.59,-25.94,;22.93,-25.18,;21.6,-24.4,;23.25,-26.69,;24.71,-27.16,;25.32,-28.56,;26.86,-28.42,;27.89,-29.57,;29.4,-29.25,;30.42,-30.4,;29.88,-27.79,;28.86,-26.64,;29.34,-25.18,;30.84,-24.87,;31.88,-26.01,;31.39,-27.48,;31.32,-23.41,;30.42,-22.16,;31.32,-20.92,;32.79,-21.4,;34.12,-20.62,;34.11,-19.08,;35.45,-21.39,;35.46,-22.94,;36.79,-23.7,;34.12,-23.71,;32.78,-22.94,;27.19,-26.9,;25.85,-26.13,;25.53,-24.64,;25.93,-23.14,;27.02,-24.23,;24.08,-24.16,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579782
(CHEMBL5078600)Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1nc2CCOCc2s1 |r,wU:11.12,14.19,(53.68,-20.14,;53.69,-21.69,;55.03,-22.45,;55.03,-24,;56.37,-24.77,;53.69,-24.77,;52.36,-24,;50.89,-24.48,;49.99,-23.23,;50.9,-21.98,;52.36,-22.46,;50.41,-25.94,;48.91,-26.25,;48.43,-27.71,;49.45,-28.86,;50.96,-28.54,;51.45,-27.08,;48.97,-30.32,;49.99,-31.47,;47.46,-30.64,;46.43,-29.48,;44.89,-29.63,;44.28,-28.23,;42.82,-27.76,;42.51,-26.25,;43.65,-25.22,;45.11,-25.71,;45.42,-27.2,;46.76,-27.97,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579773
(CHEMBL5079663)Show SMILES NC(=O)Cc1ccc2nc(NC(=O)[C@H]3CC[C@H](CC3)n3cnc4c(N)nc(Cl)nc34)sc2c1 |r,wU:16.19,13.12,(25.2,-43.33,;25.51,-44.84,;26.98,-45.33,;24.36,-45.87,;24.68,-47.38,;23.53,-48.41,;23.85,-49.9,;25.3,-50.38,;25.92,-51.79,;27.46,-51.64,;28.48,-52.79,;29.99,-52.48,;31.01,-53.63,;30.47,-51.02,;29.45,-49.87,;29.93,-48.41,;31.44,-48.1,;32.47,-49.24,;31.98,-50.7,;31.91,-46.64,;31.01,-45.39,;31.92,-44.14,;33.38,-44.62,;34.71,-43.85,;34.7,-42.3,;36.05,-44.61,;36.05,-46.16,;37.39,-46.93,;34.72,-46.93,;33.38,-46.16,;27.78,-50.13,;26.44,-49.36,;26.13,-47.86,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579777
(CHEMBL5090932)Show SMILES CN1CCc2nc(NC(=O)[C@H]3CC[C@H](CC3)n3cnc4c(N)nc(Cl)nc34)sc2C1 |r,wU:13.16,10.9,(24.36,-7.31,;24.67,-8.82,;23.53,-9.84,;23.84,-11.35,;25.3,-11.82,;25.92,-13.22,;27.46,-13.08,;28.48,-14.23,;29.99,-13.91,;31.02,-15.06,;30.47,-12.45,;29.45,-11.3,;29.93,-9.84,;31.44,-9.53,;32.47,-10.67,;31.98,-12.14,;31.92,-8.07,;31.01,-6.82,;31.92,-5.58,;33.38,-6.05,;34.71,-5.28,;34.71,-3.74,;36.05,-6.04,;36.05,-7.59,;37.39,-8.36,;34.72,-8.36,;33.38,-7.59,;27.78,-11.56,;26.44,-10.79,;26.13,-9.3,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579771
(CHEMBL5077194)Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1nc2ccc(O)cc2s1 |r,wU:11.12,14.19,(76.62,-21.9,;76.63,-23.44,;77.96,-24.2,;77.97,-25.75,;79.3,-26.52,;76.63,-26.53,;75.29,-25.76,;73.83,-26.23,;72.92,-24.98,;73.83,-23.74,;75.3,-24.22,;73.35,-27.69,;71.84,-28,;71.36,-29.46,;72.39,-30.61,;73.9,-30.3,;74.38,-28.83,;71.9,-32.08,;72.93,-33.23,;70.39,-32.39,;69.37,-31.24,;67.83,-31.38,;67.21,-29.97,;65.76,-29.49,;65.44,-28,;66.59,-26.97,;66.28,-25.46,;68.05,-27.45,;68.36,-28.95,;69.69,-29.72,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579769
(CHEMBL5075042)Show SMILES COc1ccc2nc(NC(=O)[C@H]3CC[C@H](CC3)n3cnc4c(N)nc(Cl)nc34)sc2c1 |r,wU:14.17,11.10,(24.57,-24.01,;23.42,-25.03,;23.74,-26.54,;22.59,-27.57,;22.91,-29.07,;24.36,-29.54,;24.98,-30.95,;26.52,-30.81,;27.54,-31.96,;29.05,-31.65,;30.08,-32.8,;29.53,-30.18,;28.51,-29.03,;28.99,-27.57,;30.5,-27.27,;31.53,-28.4,;31.04,-29.87,;30.97,-25.8,;30.07,-24.55,;30.98,-23.31,;32.44,-23.79,;33.77,-23.01,;33.77,-21.47,;35.11,-23.77,;35.11,-25.33,;36.45,-26.09,;33.78,-26.1,;32.44,-25.33,;26.84,-29.3,;25.5,-28.53,;25.19,-27.03,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579780
(CHEMBL5089356)Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1nc2CCNCc2s1 |r,wU:11.12,14.19,(14.03,-18.46,;14.04,-20,;15.37,-20.77,;15.38,-22.32,;16.72,-23.09,;14.04,-23.09,;12.71,-22.32,;11.24,-22.79,;10.34,-21.55,;11.24,-20.3,;12.71,-20.78,;10.76,-24.26,;9.26,-24.57,;8.78,-26.03,;9.8,-27.18,;11.31,-26.86,;11.8,-25.4,;9.32,-28.64,;10.34,-29.79,;7.81,-28.95,;6.78,-27.8,;5.24,-27.95,;4.63,-26.54,;3.17,-26.08,;2.85,-24.57,;4,-23.54,;5.46,-24.02,;5.77,-25.52,;7.1,-26.29,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579775
(CHEMBL5085262)Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1nc2ccc(F)cc2s1 |r,wU:11.12,14.19,(75.4,-43.26,;75.4,-44.81,;76.74,-45.57,;76.75,-47.12,;78.08,-47.89,;75.41,-47.89,;74.07,-47.12,;72.61,-47.6,;71.7,-46.35,;72.61,-45.1,;74.07,-45.58,;72.13,-49.06,;70.62,-49.37,;70.14,-50.83,;71.16,-51.98,;72.68,-51.67,;73.16,-50.2,;70.68,-53.44,;71.71,-54.59,;69.17,-53.76,;68.15,-52.61,;66.61,-52.75,;65.99,-51.34,;64.54,-50.86,;64.22,-49.37,;65.37,-48.34,;65.06,-46.83,;66.83,-48.82,;67.13,-50.32,;68.47,-51.09,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579757
(CHEMBL5084844)Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1nc2ccccc2s1 |r,wU:11.12,14.19,(17.43,-18.47,;17.43,-20.01,;18.77,-20.78,;18.77,-22.33,;20.11,-23.1,;17.44,-23.1,;16.1,-22.33,;14.64,-22.8,;13.73,-21.56,;14.64,-20.31,;16.1,-20.79,;14.16,-24.27,;12.65,-24.58,;12.17,-26.03,;13.19,-27.19,;14.71,-26.87,;15.19,-25.4,;12.71,-28.65,;13.74,-29.8,;11.2,-28.96,;10.18,-27.81,;8.64,-27.96,;8.02,-26.55,;6.57,-26.07,;6.25,-24.57,;7.4,-23.55,;8.86,-24.03,;9.16,-25.53,;10.5,-26.3,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579770
(CHEMBL5090132)Show SMILES COc1cccc2sc(NC(=O)[C@H]3CC[C@H](CC3)n3cnc4c(N)nc(Cl)nc34)nc12 |r,wU:15.18,12.11,(43.36,-30.19,;44.82,-30.67,;45.97,-29.64,;45.66,-28.15,;46.8,-27.12,;48.26,-27.6,;48.57,-29.1,;49.9,-29.87,;49.58,-31.39,;50.61,-32.54,;52.12,-32.22,;53.14,-33.37,;52.6,-30.76,;51.58,-29.61,;52.05,-28.15,;53.56,-27.84,;54.6,-28.98,;54.11,-30.45,;54.04,-26.38,;53.14,-25.13,;54.04,-23.88,;55.51,-24.36,;56.84,-23.59,;56.83,-22.04,;58.17,-24.35,;58.18,-25.9,;59.52,-26.67,;56.84,-26.67,;55.51,-25.9,;48.04,-31.53,;47.42,-30.12,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579785
(CHEMBL5075110)Show SMILES CN1CCc2nc(NC(=O)[C@H]3CC[C@H](CC3)n3cnc4c(N)nc(F)nc34)sc2C1 |r,wU:13.16,10.9,(23.79,-42.21,;24.11,-43.72,;22.96,-44.75,;23.28,-46.25,;24.73,-46.72,;25.35,-48.13,;26.89,-47.98,;27.91,-49.13,;29.42,-48.82,;30.45,-49.97,;29.91,-47.36,;28.88,-46.2,;29.36,-44.75,;30.87,-44.44,;31.9,-45.57,;31.42,-47.04,;31.35,-42.97,;30.45,-41.73,;31.35,-40.48,;32.82,-40.96,;34.15,-40.18,;34.14,-38.64,;35.48,-40.95,;35.49,-42.5,;36.82,-43.27,;34.15,-43.27,;32.81,-42.5,;27.21,-46.47,;25.88,-45.7,;25.56,-44.2,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579786
(CHEMBL5093152)Show SMILES CC1(C)Cc2nc(NC(=O)[C@H]3CC[C@H](CC3)n3cnc4c(N)nc(F)nc34)sc2C(C)(C)N1 |r,wU:13.16,10.9,(42.91,-44.68,;44.24,-43.92,;42.91,-43.14,;44.56,-45.43,;46.02,-45.89,;46.64,-47.3,;48.17,-47.15,;49.2,-48.3,;50.71,-47.99,;51.73,-49.14,;51.19,-46.53,;50.17,-45.38,;50.65,-43.92,;52.15,-43.61,;53.19,-44.75,;52.7,-46.21,;52.63,-42.15,;51.73,-40.9,;52.64,-39.66,;54.1,-40.13,;55.43,-39.36,;55.42,-37.82,;56.76,-40.12,;56.77,-41.67,;58.1,-42.44,;55.43,-42.44,;54.1,-41.67,;48.5,-45.64,;47.16,-44.87,;46.84,-43.37,;47.24,-41.88,;48.33,-42.97,;45.39,-42.89,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579774
(CHEMBL5081222)Show SMILES NC(=O)c1ccc2nc(NC(=O)[C@H]3CC[C@H](CC3)n3cnc4c(N)nc(Cl)nc34)sc2c1 |r,wU:15.18,12.11,(43.29,-45.93,;44.75,-46.41,;45.9,-45.38,;45.07,-47.92,;43.92,-48.94,;44.23,-50.44,;45.68,-50.92,;46.3,-52.33,;47.84,-52.18,;48.87,-53.33,;50.38,-53.02,;51.4,-54.17,;50.86,-51.56,;49.84,-50.4,;50.32,-48.95,;51.82,-48.64,;52.86,-49.77,;52.37,-51.24,;52.3,-47.17,;51.4,-45.93,;52.31,-44.68,;53.77,-45.16,;55.1,-44.38,;55.09,-42.84,;56.44,-45.15,;56.44,-46.7,;57.78,-47.47,;55.1,-47.47,;53.77,-46.7,;48.16,-50.67,;46.83,-49.9,;46.52,-48.4,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PLK1
(Homo sapiens (Human)) | BDBM50343560
(1-(2-aminoethyl)-8-(5-(4-methylpiperazin-1-yl)-2-(...)Show SMILES CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(CCN)c4-c3n2)C(N)=O)c1 Show InChI InChI=1S/C24H28F3N9O2/c1-34-8-10-35(11-9-34)15-3-5-18(38-24(25,26)27)17(12-15)31-23-30-13-14-2-4-16-20(22(29)37)33-36(7-6-28)21(16)19(14)32-23/h3,5,12-13H,2,4,6-11,28H2,1H3,(H2,29,37)(H,30,31,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 33 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences srl
Curated by ChEMBL
| Assay Description
Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting |
Bioorg Med Chem Lett 21: 2969-74 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.054
BindingDB Entry DOI: 10.7270/Q27M088W |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579772
(CHEMBL5088776)Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1nc2c(O)cccc2s1 |r,wU:11.12,14.19,(14.05,-42.03,;14.05,-43.58,;15.39,-44.34,;15.4,-45.89,;16.73,-46.66,;14.06,-46.66,;12.72,-45.89,;11.26,-46.37,;10.35,-45.12,;11.26,-43.87,;12.72,-44.35,;10.78,-47.83,;9.27,-48.14,;8.79,-49.6,;9.82,-50.75,;11.33,-50.44,;11.81,-48.97,;9.33,-52.21,;10.36,-53.36,;7.82,-52.53,;6.8,-51.38,;5.26,-51.52,;4.64,-50.11,;3.19,-49.63,;2.04,-50.66,;2.87,-48.14,;4.02,-47.11,;5.48,-47.59,;5.79,-49.09,;7.12,-49.86,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 33 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579784
(CHEMBL5091201)Show SMILES Cc1csc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(F)nc23)n1 |r,wU:11.14,8.7,(4.23,-45.63,;5.68,-46.1,;6.83,-45.08,;8.16,-45.85,;7.84,-47.36,;8.87,-48.51,;10.37,-48.2,;11.4,-49.35,;10.86,-46.74,;9.83,-45.58,;10.31,-44.13,;11.82,-43.82,;12.86,-44.95,;12.37,-46.42,;12.3,-42.35,;11.4,-41.11,;12.3,-39.86,;13.77,-40.34,;15.1,-39.56,;15.09,-38.02,;16.43,-40.33,;16.44,-41.88,;17.77,-42.65,;15.1,-42.65,;13.76,-41.88,;6.3,-47.51,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579764
(CHEMBL5086885)Show SMILES Cc1cnc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(Cl)nc23)s1 |r,wU:11.14,8.7,(4.59,-8.31,;4.75,-9.84,;3.6,-10.86,;4.22,-12.27,;5.76,-12.12,;6.78,-13.27,;8.29,-12.96,;9.31,-14.11,;8.77,-11.5,;7.75,-10.35,;8.23,-8.89,;9.74,-8.58,;10.77,-9.72,;10.28,-11.19,;10.21,-7.12,;9.31,-5.87,;10.22,-4.63,;11.68,-5.11,;13.01,-4.33,;13,-2.79,;14.34,-5.1,;14.35,-6.65,;15.68,-7.41,;13.01,-7.42,;11.68,-6.65,;6.08,-10.61,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PLK1
(Homo sapiens (Human)) | BDBM50343570
(8-(5-(1-(3-(dimethylamino)propyl)piperidin-4-yl)-2...)Show SMILES CN(C)CCCN1CCC(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1 Show InChI InChI=1S/C28H35F3N8O2/c1-37(2)11-4-12-39-13-9-17(10-14-39)18-6-8-22(41-28(29,30)31)21(15-18)34-27-33-16-19-5-7-20-24(26(32)40)36-38(3)25(20)23(19)35-27/h6,8,15-17H,4-5,7,9-14H2,1-3H3,(H2,32,40)(H,33,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences srl
Curated by ChEMBL
| Assay Description
Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting |
Bioorg Med Chem Lett 21: 2969-74 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.054
BindingDB Entry DOI: 10.7270/Q27M088W |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579778
(CHEMBL5078057)Show SMILES CC(C)N1CCc2nc(NC(=O)[C@H]3CC[C@H](CC3)n3cnc4c(N)nc(Cl)nc34)sc2C1 |r,wU:15.18,12.11,(45.88,-7.03,;44.73,-8.05,;43.27,-7.57,;45.05,-9.56,;43.9,-10.59,;44.22,-12.09,;45.68,-12.56,;46.29,-13.97,;47.83,-13.82,;48.86,-14.97,;50.37,-14.66,;51.39,-15.81,;50.85,-13.2,;49.83,-12.04,;50.31,-10.59,;51.81,-10.28,;52.85,-11.41,;52.36,-12.88,;52.29,-8.81,;51.39,-7.57,;52.29,-6.32,;53.76,-6.8,;55.09,-6.02,;55.08,-4.48,;56.42,-6.79,;56.43,-8.34,;57.76,-9.11,;55.09,-9.11,;53.76,-8.34,;48.15,-12.31,;46.82,-11.54,;46.5,-10.04,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 43 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PLK1
(Homo sapiens (Human)) | BDBM50343561
(8-(5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)...)Show SMILES CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(CCOC5CCOCC5)c4-c3n2)C(N)=O)c1 Show InChI InChI=1S/C29H35F3N8O4/c1-38-8-10-39(11-9-38)19-3-5-23(44-29(30,31)32)22(16-19)35-28-34-17-18-2-4-21-25(27(33)41)37-40(26(21)24(18)36-28)12-15-43-20-6-13-42-14-7-20/h3,5,16-17,20H,2,4,6-15H2,1H3,(H2,33,41)(H,34,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 43 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences srl
Curated by ChEMBL
| Assay Description
Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting |
Bioorg Med Chem Lett 21: 2969-74 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.054
BindingDB Entry DOI: 10.7270/Q27M088W |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PLK1
(Homo sapiens (Human)) | BDBM50343571
((S)-1-methyl-8-(5-(pyrrolidine-2-carboxamido)-2-(t...)Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(Nc4cc(NC(=O)[C@@H]5CCCN5)ccc4OC(F)(F)F)nc3-c12 |r| Show InChI InChI=1S/C23H23F3N8O3/c1-34-19-13(18(33-34)20(27)35)6-4-11-10-29-22(32-17(11)19)31-15-9-12(5-7-16(15)37-23(24,25)26)30-21(36)14-3-2-8-28-14/h5,7,9-10,14,28H,2-4,6,8H2,1H3,(H2,27,35)(H,30,36)(H,29,31,32)/t14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 44 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences srl
Curated by ChEMBL
| Assay Description
Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting |
Bioorg Med Chem Lett 21: 2969-74 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.054
BindingDB Entry DOI: 10.7270/Q27M088W |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579758
(CHEMBL5085127)Show SMILES Cc1csc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(Cl)nc23)n1 |r,wU:11.14,8.7,(28.37,-27.42,;29.87,-27.75,;31.02,-26.72,;32.35,-27.5,;32.03,-29.01,;33.06,-30.16,;34.56,-29.85,;35.59,-31,;35.05,-28.39,;34.03,-27.23,;34.5,-25.78,;36.01,-25.47,;37.04,-26.61,;36.56,-28.07,;36.49,-24.01,;35.59,-22.76,;36.49,-21.52,;37.95,-21.99,;39.28,-21.22,;39.28,-19.68,;40.62,-21.98,;40.62,-23.53,;41.96,-24.3,;39.29,-24.3,;37.95,-23.53,;30.49,-29.16,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 49 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579783
(CHEMBL5088850)Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1nc2CCS(=O)(=O)Cc2s1 |r,wU:11.12,14.19,(78.25,-20.67,;78.26,-22.21,;79.6,-22.97,;79.6,-24.52,;80.94,-25.29,;78.26,-25.3,;76.93,-24.52,;75.46,-25,;74.56,-23.75,;75.47,-22.51,;76.93,-22.98,;74.98,-26.46,;73.48,-26.77,;73,-28.23,;74.02,-29.38,;75.53,-29.07,;76.02,-27.6,;73.54,-30.85,;74.56,-32,;72.03,-31.16,;71,-30.01,;69.46,-30.15,;68.85,-28.75,;67.39,-28.28,;67.08,-26.77,;68.21,-25.74,;67.12,-24.65,;68.62,-24.24,;69.68,-26.23,;69.99,-27.72,;71.33,-28.49,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 49 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PLK1
(Homo sapiens (Human)) | BDBM50343562
(1-(3-aminopropyl)-8-(5-(4-methylpiperazin-1-yl)-2-...)Show SMILES CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(CCCN)c4-c3n2)C(N)=O)c1 Show InChI InChI=1S/C25H30F3N9O2/c1-35-9-11-36(12-10-35)16-4-6-19(39-25(26,27)28)18(13-16)32-24-31-14-15-3-5-17-21(23(30)38)34-37(8-2-7-29)22(17)20(15)33-24/h4,6,13-14H,2-3,5,7-12,29H2,1H3,(H2,30,38)(H,31,32,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 52 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences srl
Curated by ChEMBL
| Assay Description
Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting |
Bioorg Med Chem Lett 21: 2969-74 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.054
BindingDB Entry DOI: 10.7270/Q27M088W |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PLK1
(Homo sapiens (Human)) | BDBM50343564
(8-(5-((2-(diethylamino)ethyl)(methyl)amino)-2-(tri...)Show SMILES CCN(CC)CCN(C)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1 Show InChI InChI=1S/C25H31F3N8O2/c1-5-36(6-2)12-11-34(3)16-8-10-19(38-25(26,27)28)18(13-16)31-24-30-14-15-7-9-17-21(23(29)37)33-35(4)22(17)20(15)32-24/h8,10,13-14H,5-7,9,11-12H2,1-4H3,(H2,29,37)(H,30,31,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences srl
Curated by ChEMBL
| Assay Description
Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting |
Bioorg Med Chem Lett 21: 2969-74 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.054
BindingDB Entry DOI: 10.7270/Q27M088W |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579765
(CHEMBL5089748)Show SMILES NC(=O)Cc1csc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(Cl)nc23)n1 |r,wU:14.17,11.10,(21.85,-8.74,;20.81,-9.88,;19.31,-9.55,;21.28,-11.35,;22.78,-11.68,;23.93,-10.66,;25.26,-11.43,;24.94,-12.94,;25.96,-14.09,;27.47,-13.78,;28.5,-14.93,;27.95,-12.32,;26.93,-11.17,;27.41,-9.71,;28.92,-9.4,;29.95,-10.54,;29.46,-12,;29.39,-7.94,;28.49,-6.69,;29.4,-5.45,;30.86,-5.92,;32.19,-5.15,;32.18,-3.61,;33.52,-5.91,;33.53,-7.46,;34.86,-8.23,;32.19,-8.23,;30.86,-7.46,;23.4,-13.09,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 61 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PLK1
(Homo sapiens (Human)) | BDBM50343565
(1-methyl-8-(5-(pyrrolidin-2-ylamino)-2-(trifluorom...)Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(Nc4cc(NC5CCCN5)ccc4OC(F)(F)F)nc3-c12 Show InChI InChI=1S/C22H23F3N8O2/c1-33-19-13(18(32-33)20(26)34)6-4-11-10-28-21(31-17(11)19)30-14-9-12(29-16-3-2-8-27-16)5-7-15(14)35-22(23,24)25/h5,7,9-10,16,27,29H,2-4,6,8H2,1H3,(H2,26,34)(H,28,30,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 83 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences srl
Curated by ChEMBL
| Assay Description
Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting |
Bioorg Med Chem Lett 21: 2969-74 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.054
BindingDB Entry DOI: 10.7270/Q27M088W |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PLK1
(Homo sapiens (Human)) | BDBM50329931
(8-(5-amino-2-(trifluoromethoxy)phenylamino)-1-meth...)Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(Nc4cc(N)ccc4OC(F)(F)F)nc3-c12 Show InChI InChI=1S/C18H16F3N7O2/c1-28-15-10(14(27-28)16(23)29)4-2-8-7-24-17(26-13(8)15)25-11-6-9(22)3-5-12(11)30-18(19,20)21/h3,5-7H,2,4,22H2,1H3,(H2,23,29)(H,24,25,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 87 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences srl
Curated by ChEMBL
| Assay Description
Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting |
Bioorg Med Chem Lett 21: 2969-74 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.054
BindingDB Entry DOI: 10.7270/Q27M088W |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579766
(CHEMBL5093251)Show SMILES NC(=O)Cc1cnc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(Cl)nc23)s1 |r,wU:14.17,11.10,(42.59,-9.68,;43.83,-8.78,;43.68,-7.25,;45.24,-9.41,;45.39,-10.95,;44.25,-11.96,;44.87,-13.37,;46.41,-13.23,;47.43,-14.38,;48.94,-14.07,;49.96,-15.22,;49.42,-12.6,;48.4,-11.45,;48.88,-10,;50.38,-9.69,;51.42,-10.82,;50.93,-12.29,;50.86,-8.22,;49.96,-6.98,;50.87,-5.73,;52.33,-6.21,;53.66,-5.44,;53.65,-3.9,;54.99,-6.2,;55,-7.75,;56.33,-8.52,;53.66,-8.52,;52.33,-7.75,;46.73,-11.72,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 88 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579776
(CHEMBL5077317)Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1nc2c(F)cc(F)cc2s1 |r,wU:11.12,14.19,(14.86,-2.51,;14.86,-4.06,;16.2,-4.82,;16.21,-6.37,;17.54,-7.14,;14.87,-7.14,;13.53,-6.37,;12.07,-6.85,;11.16,-5.6,;12.07,-4.35,;13.53,-4.83,;11.59,-8.31,;10.08,-8.62,;9.6,-10.08,;10.63,-11.23,;12.14,-10.91,;12.62,-9.45,;10.14,-12.69,;11.17,-13.84,;8.63,-13.01,;7.61,-11.85,;6.07,-12,;5.45,-10.59,;4,-10.11,;2.85,-11.14,;3.68,-8.62,;4.83,-7.59,;4.52,-6.08,;6.29,-8.07,;6.6,-9.57,;7.93,-10.34,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 97 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579767
(CHEMBL5089440)Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1nc(cs1)C(F)(F)F |r,wU:11.12,14.19,(74.12,-4.48,;74.13,-6.02,;75.47,-6.78,;75.47,-8.33,;76.81,-9.1,;74.13,-9.11,;72.8,-8.33,;71.34,-8.81,;70.43,-7.56,;71.34,-6.32,;72.8,-6.8,;70.86,-10.27,;69.35,-10.58,;68.87,-12.04,;69.9,-13.19,;71.41,-12.87,;71.89,-11.41,;69.41,-14.65,;70.44,-15.8,;67.9,-14.96,;66.88,-13.81,;65.34,-13.96,;64.72,-12.55,;65.87,-11.53,;67.2,-12.3,;63.22,-12.22,;62.75,-10.75,;62.18,-13.36,;61.72,-11.81,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 104 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PLK1
(Homo sapiens (Human)) | BDBM50343566
(1-methyl-8-(5-(3-(4-methylpiperazin-1-yl)propylami...)Show SMILES CN1CCN(CCCNc2ccc(OC(F)(F)F)c(Nc3ncc4CCc5c(nn(C)c5-c4n3)C(N)=O)c2)CC1 Show InChI InChI=1S/C26H32F3N9O2/c1-36-10-12-38(13-11-36)9-3-8-31-17-5-7-20(40-26(27,28)29)19(14-17)33-25-32-15-16-4-6-18-22(24(30)39)35-37(2)23(18)21(16)34-25/h5,7,14-15,31H,3-4,6,8-13H2,1-2H3,(H2,30,39)(H,32,33,34) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 106 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences srl
Curated by ChEMBL
| Assay Description
Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting |
Bioorg Med Chem Lett 21: 2969-74 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.054
BindingDB Entry DOI: 10.7270/Q27M088W |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579759
(CHEMBL5075746)Show SMILES Cc1cc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(Cl)nc23)nn1C |r,wU:10.13,7.6,(50.4,-25.24,;50.55,-26.78,;51.88,-27.55,;51.56,-29.06,;52.59,-30.21,;54.09,-29.9,;55.12,-31.05,;54.58,-28.44,;53.55,-27.29,;54.03,-25.83,;55.54,-25.52,;56.57,-26.66,;56.09,-28.13,;56.02,-24.06,;55.11,-22.81,;56.02,-21.57,;57.48,-22.05,;58.81,-21.27,;58.8,-19.73,;60.15,-22.04,;60.15,-23.59,;61.49,-24.35,;58.81,-24.36,;57.48,-23.59,;50.02,-29.21,;49.4,-27.8,;47.9,-27.47,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 111 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579760
(CHEMBL5085340)Show SMILES Cc1nnc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(Cl)nc23)s1 |r,wU:11.14,8.7,(65.22,-29.75,;66.73,-30.08,;67.88,-29.06,;69.21,-29.83,;68.89,-31.35,;69.91,-32.5,;71.42,-32.18,;72.44,-33.33,;71.9,-30.72,;70.88,-29.57,;71.36,-28.11,;72.86,-27.8,;73.9,-28.94,;73.41,-30.41,;73.34,-26.34,;72.44,-25.09,;73.35,-23.85,;74.81,-24.33,;76.14,-23.55,;76.13,-22.01,;77.47,-24.32,;77.48,-25.87,;78.81,-26.63,;76.14,-26.64,;74.81,-25.87,;67.35,-31.49,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 126 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579761
(CHEMBL5087533)Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1ccc2ncsc2c1 |r,wU:11.12,14.19,(14.91,-35.45,;14.92,-37,;16.25,-37.76,;16.26,-39.31,;17.6,-40.08,;14.92,-40.08,;13.59,-39.31,;12.12,-39.79,;11.22,-38.54,;12.12,-37.29,;13.59,-37.77,;11.64,-41.25,;10.14,-41.56,;9.66,-43.02,;10.68,-44.17,;12.19,-43.85,;12.68,-42.39,;10.2,-45.63,;11.22,-46.78,;8.69,-45.95,;7.66,-44.79,;8.15,-43.34,;7.13,-42.19,;5.62,-42.5,;4.36,-41.58,;3.1,-42.49,;3.58,-43.97,;5.13,-43.97,;6.16,-45.12,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 138 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579768
(CHEMBL5094938)Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1nc(cs1)-c1ccccc1 |r,wU:11.12,14.19,(14.53,-21,;14.54,-22.54,;15.87,-23.31,;15.88,-24.86,;17.21,-25.63,;14.54,-25.63,;13.2,-24.86,;11.74,-25.33,;10.84,-24.09,;11.74,-22.84,;13.21,-23.32,;11.26,-26.8,;9.75,-27.11,;9.27,-28.56,;10.3,-29.72,;11.81,-29.4,;12.3,-27.93,;9.81,-31.18,;10.84,-32.33,;8.31,-31.49,;7.28,-30.34,;5.74,-30.49,;5.12,-29.08,;6.27,-28.06,;7.6,-28.83,;3.62,-28.75,;3.15,-27.28,;1.65,-26.95,;.61,-28.09,;1.08,-29.57,;2.58,-29.89,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 146 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PLK1
(Homo sapiens (Human)) | BDBM50329935
(1-methyl-8-(5-(2-(1-methylpyrrolidin-2-yl)ethylami...)Show SMILES CN1CCCC1CCNc1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1 Show InChI InChI=1S/C25H29F3N8O2/c1-35-11-3-4-16(35)9-10-30-15-6-8-19(38-25(26,27)28)18(12-15)32-24-31-13-14-5-7-17-21(23(29)37)34-36(2)22(17)20(14)33-24/h6,8,12-13,16,30H,3-5,7,9-11H2,1-2H3,(H2,29,37)(H,31,32,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 149 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences srl
Curated by ChEMBL
| Assay Description
Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting |
Bioorg Med Chem Lett 21: 2969-74 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.054
BindingDB Entry DOI: 10.7270/Q27M088W |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579762
(CHEMBL5086986)Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1ccccn1 |r,wU:11.12,14.19,(32.59,-36.33,;32.6,-37.87,;33.94,-38.64,;33.94,-40.19,;35.28,-40.96,;32.6,-40.96,;31.27,-40.19,;29.8,-40.66,;28.9,-39.42,;29.81,-38.17,;31.27,-38.65,;29.32,-42.13,;27.82,-42.44,;27.34,-43.89,;28.36,-45.05,;29.87,-44.73,;30.36,-43.26,;27.88,-46.51,;28.9,-47.66,;26.37,-46.82,;25.34,-45.67,;25.83,-44.21,;24.81,-43.06,;23.3,-43.38,;22.82,-44.85,;23.84,-45.99,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 151 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PLK3
(Homo sapiens (Human)) | BDBM50329931
(8-(5-amino-2-(trifluoromethoxy)phenylamino)-1-meth...)Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(Nc4cc(N)ccc4OC(F)(F)F)nc3-c12 Show InChI InChI=1S/C18H16F3N7O2/c1-28-15-10(14(27-28)16(23)29)4-2-8-7-24-17(26-13(8)15)25-11-6-9(22)3-5-12(11)30-18(19,20)21/h3,5-7H,2,4,22H2,1H3,(H2,23,29)(H,24,25,26) | PDB
NCI pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 154 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences srl
Curated by ChEMBL
| Assay Description
Inhibition of PLK3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting |
Bioorg Med Chem Lett 21: 2969-74 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.054
BindingDB Entry DOI: 10.7270/Q27M088W |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PLK1
(Homo sapiens (Human)) | BDBM50343567
((R)-8-(5-(2-(hydroxymethyl)-4-methylpiperazin-1-yl...)Show SMILES CN1CCN([C@@H](CO)C1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1 |r| Show InChI InChI=1S/C24H27F3N8O3/c1-33-7-8-35(15(11-33)12-36)14-4-6-18(38-24(25,26)27)17(9-14)30-23-29-10-13-3-5-16-20(22(28)37)32-34(2)21(16)19(13)31-23/h4,6,9-10,15,36H,3,5,7-8,11-12H2,1-2H3,(H2,28,37)(H,29,30,31)/t15-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 154 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences srl
Curated by ChEMBL
| Assay Description
Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting |
Bioorg Med Chem Lett 21: 2969-74 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.054
BindingDB Entry DOI: 10.7270/Q27M088W |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PLK1
(Homo sapiens (Human)) | BDBM50343557
((S)-8-(5-(2-(hydroxymethyl)-4-methylpiperazin-1-yl...)Show SMILES CN1CCN([C@H](CO)C1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1 |r| Show InChI InChI=1S/C24H27F3N8O3/c1-33-7-8-35(15(11-33)12-36)14-4-6-18(38-24(25,26)27)17(9-14)30-23-29-10-13-3-5-16-20(22(28)37)32-34(2)21(16)19(13)31-23/h4,6,9-10,15,36H,3,5,7-8,11-12H2,1-2H3,(H2,28,37)(H,29,30,31)/t15-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 201 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences srl
Curated by ChEMBL
| Assay Description
Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting |
Bioorg Med Chem Lett 21: 2969-74 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.054
BindingDB Entry DOI: 10.7270/Q27M088W |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PLK1
(Homo sapiens (Human)) | BDBM50343558
(1-methyl-8-(5-(1-methylpiperidine-4-carboxamido)-2...)Show SMILES CN1CCC(CC1)C(=O)Nc1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1 Show InChI InChI=1S/C25H27F3N8O3/c1-35-9-7-13(8-10-35)23(38)31-15-4-6-18(39-25(26,27)28)17(11-15)32-24-30-12-14-3-5-16-20(22(29)37)34-36(2)21(16)19(14)33-24/h4,6,11-13H,3,5,7-10H2,1-2H3,(H2,29,37)(H,31,38)(H,30,32,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 224 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences srl
Curated by ChEMBL
| Assay Description
Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting |
Bioorg Med Chem Lett 21: 2969-74 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.054
BindingDB Entry DOI: 10.7270/Q27M088W |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579741
(CHEMBL5076272)Show SMILES COc1cccc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(Cl)nc23)c1 |r,wU:13.16,10.9,(1.96,-10.48,;2.99,-11.63,;4.5,-11.31,;4.98,-9.84,;6.49,-9.53,;7.51,-10.68,;7.02,-12.13,;8.05,-13.28,;9.56,-12.97,;10.58,-14.12,;10.04,-11.51,;9.02,-10.36,;9.5,-8.9,;11,-8.59,;12.04,-9.73,;11.55,-11.19,;11.48,-7.13,;10.58,-5.88,;11.49,-4.63,;12.95,-5.11,;14.28,-4.33,;14.27,-2.79,;15.62,-5.1,;15.62,-6.65,;16.96,-7.42,;14.28,-7.42,;12.95,-6.65,;5.52,-12.45,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 227 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Choline kinase alpha
(Homo sapiens (Human)) | BDBM50579729
(CHEMBL5092659)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1cccc(c1)S(=O)(=O)C(F)(F)F |r,wU:10.11,13.18,(37.09,-3.67,;37.1,-5.21,;38.44,-5.97,;38.44,-7.52,;37.1,-8.29,;35.77,-7.52,;34.3,-8,;33.4,-6.75,;34.31,-5.51,;35.77,-5.98,;33.83,-9.46,;32.32,-9.77,;31.84,-11.23,;32.86,-12.38,;34.37,-12.07,;34.86,-10.6,;32.38,-13.84,;33.4,-14.99,;30.87,-14.16,;29.85,-13.01,;30.33,-11.55,;29.31,-10.4,;27.8,-10.71,;27.32,-12.18,;28.35,-13.33,;25.8,-12.5,;26.2,-13.99,;24.71,-13.59,;24.78,-11.35,;23.27,-11.67,;25.26,-9.89,;23.68,-10.25,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 236 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ChoKalpha (unknown origin) by HTS assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128310
BindingDB Entry DOI: 10.7270/Q27H1PFF |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PLK3
(Homo sapiens (Human)) | BDBM50343565
(1-methyl-8-(5-(pyrrolidin-2-ylamino)-2-(trifluorom...)Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(Nc4cc(NC5CCCN5)ccc4OC(F)(F)F)nc3-c12 Show InChI InChI=1S/C22H23F3N8O2/c1-33-19-13(18(32-33)20(26)34)6-4-11-10-28-21(31-17(11)19)30-14-9-12(29-16-3-2-8-27-16)5-7-15(14)35-22(23,24)25/h5,7,9-10,16,27,29H,2-4,6,8H2,1H3,(H2,26,34)(H,28,30,31) | PDB
NCI pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 239 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences srl
Curated by ChEMBL
| Assay Description
Inhibition of PLK3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting |
Bioorg Med Chem Lett 21: 2969-74 (2011)
Article DOI: 10.1016/j.bmcl.2011.03.054
BindingDB Entry DOI: 10.7270/Q27M088W |
More data for this
Ligand-Target Pair | |
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