Marvin 2D Structure

Wt: 371.8 BDBM50579762	Wt: 360.8 BDBM50579763	Wt: 427.9 BDBM50579761	Wt: 431.7 BDBM50556487	Wt: 400.8 BDBM50579741
Wt: 430.8 BDBM50579742	Wt: 414.4 BDBM50579735	Wt: 427.9 BDBM50579757	Wt: 391.8 BDBM50579758	Wt: 391.8 BDBM50579764
Wt: 432.4 BDBM50579748	Wt: 432.9 BDBM50579780	Wt: 388.8 BDBM50579759	Wt: 392.8 BDBM50579760	Wt: 414.8 BDBM50579743

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 30 hits in this display   

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
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,)| Show InChI	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))	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,)| Show InChI	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))	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,)| Show InChI	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
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,)| Show InChI	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))	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,)| Show InChI	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,)| Show InChI	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,)| Show InChI	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))	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,)| Show InChI	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
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,)| Show InChI	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))	BDBM50579742 (CHEMBL5094399) Show SMILES COc1ccc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(Cl)nc23)cc1OC |r,wU:12.15,9.8,(23.03,-8.38,;22.55,-9.84,;23.57,-10.99,;25.08,-10.68,;26.11,-11.83,;25.62,-13.29,;26.64,-14.44,;28.15,-14.12,;29.18,-15.27,;28.64,-12.66,;27.61,-11.51,;28.09,-10.05,;29.6,-9.74,;30.63,-10.88,;30.15,-12.35,;30.08,-8.28,;29.17,-7.03,;30.08,-5.79,;31.54,-6.26,;32.87,-5.49,;32.87,-3.95,;34.21,-6.25,;34.22,-7.8,;35.55,-8.57,;32.88,-8.57,;31.54,-7.8,;24.12,-13.61,;23.09,-12.46,;21.58,-12.78,;20.55,-11.63,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	249	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))	BDBM50579763 (CHEMBL5094555) Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1ncc[nH]1 |r,wU:11.12,14.19,(51.87,-36.76,;51.88,-38.3,;53.21,-39.06,;53.22,-40.61,;54.55,-41.38,;51.88,-41.39,;50.55,-40.61,;49.08,-41.09,;48.18,-39.84,;49.09,-38.6,;50.55,-39.08,;48.6,-42.55,;47.1,-42.86,;46.62,-44.32,;47.64,-45.47,;49.15,-45.15,;49.64,-43.69,;47.16,-46.93,;48.18,-48.08,;45.65,-47.24,;44.63,-46.09,;44.95,-44.58,;43.62,-43.8,;42.47,-44.83,;43.09,-46.24,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	288	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))	BDBM50579735 (CHEMBL5090955) Show SMILES CS(=O)(=O)c1ccc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)ncnc23)cc1 |r,wU:14.17,11.10,(67.97,-27.27,;69.31,-26.51,;68.9,-25.02,;70.4,-25.41,;70.34,-27.66,;71.85,-27.35,;72.87,-28.5,;72.38,-29.96,;73.41,-31.11,;74.92,-30.8,;75.94,-31.95,;75.4,-29.33,;74.38,-28.18,;74.86,-26.72,;76.37,-26.42,;77.4,-27.55,;76.91,-29.02,;76.84,-24.95,;75.94,-23.7,;76.85,-22.46,;78.31,-22.94,;79.64,-22.16,;79.63,-20.62,;80.98,-22.92,;80.98,-24.48,;79.64,-25.25,;78.31,-24.48,;70.88,-30.28,;69.86,-29.14,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	307	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))	BDBM50579748 (CHEMBL5093175) Show SMILES COc1cccc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(nc23)-c2cc[nH]n2)c1 |r,wU:13.16,10.9,(66.29,-30.19,;67.32,-31.33,;68.83,-31.02,;69.31,-29.54,;70.82,-29.23,;71.84,-30.38,;71.35,-31.84,;72.38,-32.99,;73.89,-32.68,;74.91,-33.83,;74.37,-31.21,;73.35,-30.06,;73.83,-28.6,;75.33,-28.3,;76.37,-29.43,;75.88,-30.9,;75.81,-26.83,;74.91,-25.59,;75.82,-24.34,;77.28,-24.82,;78.61,-24.04,;78.6,-22.5,;79.94,-24.81,;79.95,-26.36,;78.61,-27.13,;77.28,-26.36,;81.29,-27.12,;81.45,-28.65,;82.96,-28.97,;83.72,-27.64,;82.69,-26.49,;69.85,-32.16,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	495	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))	BDBM50579743 (CHEMBL5088435) Show SMILES COc1cccc(CNC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(Cl)nc23)c1 |r,wU:14.17,11.10,(38.69,-16.37,;40.2,-16.04,;40.67,-14.57,;39.63,-13.43,;40.1,-11.97,;41.6,-11.65,;42.62,-12.79,;44.12,-12.47,;45.15,-13.62,;46.66,-13.31,;47.68,-14.46,;47.14,-11.84,;46.12,-10.69,;46.6,-9.23,;48.1,-8.93,;49.14,-10.06,;48.65,-11.53,;48.58,-7.46,;47.68,-6.21,;48.59,-4.97,;50.05,-5.45,;51.38,-4.67,;51.37,-3.13,;52.72,-5.43,;52.72,-6.99,;54.06,-7.75,;51.38,-7.76,;50.05,-6.99,;42.16,-14.24,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.15E+3	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/ethanolamine kinase (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,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.36E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ChoKbeta (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/ethanolamine kinase (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,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.77E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ChoKbeta (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/ethanolamine kinase (Homo sapiens (Human))	BDBM50579742 (CHEMBL5094399) Show SMILES COc1ccc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(Cl)nc23)cc1OC |r,wU:12.15,9.8,(23.03,-8.38,;22.55,-9.84,;23.57,-10.99,;25.08,-10.68,;26.11,-11.83,;25.62,-13.29,;26.64,-14.44,;28.15,-14.12,;29.18,-15.27,;28.64,-12.66,;27.61,-11.51,;28.09,-10.05,;29.6,-9.74,;30.63,-10.88,;30.15,-12.35,;30.08,-8.28,;29.17,-7.03,;30.08,-5.79,;31.54,-6.26,;32.87,-5.49,;32.87,-3.95,;34.21,-6.25,;34.22,-7.8,;35.55,-8.57,;32.88,-8.57,;31.54,-7.8,;24.12,-13.61,;23.09,-12.46,;21.58,-12.78,;20.55,-11.63,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.91E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ChoKbeta (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/ethanolamine kinase (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,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.98E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ChoKbeta (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/ethanolamine kinase (Homo sapiens (Human))	BDBM50579743 (CHEMBL5088435) Show SMILES COc1cccc(CNC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(Cl)nc23)c1 |r,wU:14.17,11.10,(38.69,-16.37,;40.2,-16.04,;40.67,-14.57,;39.63,-13.43,;40.1,-11.97,;41.6,-11.65,;42.62,-12.79,;44.12,-12.47,;45.15,-13.62,;46.66,-13.31,;47.68,-14.46,;47.14,-11.84,;46.12,-10.69,;46.6,-9.23,;48.1,-8.93,;49.14,-10.06,;48.65,-11.53,;48.58,-7.46,;47.68,-6.21,;48.59,-4.97,;50.05,-5.45,;51.38,-4.67,;51.37,-3.13,;52.72,-5.43,;52.72,-6.99,;54.06,-7.75,;51.38,-7.76,;50.05,-6.99,;42.16,-14.24,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ChoKbeta (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/ethanolamine kinase (Homo sapiens (Human))	BDBM50579735 (CHEMBL5090955) Show SMILES CS(=O)(=O)c1ccc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)ncnc23)cc1 |r,wU:14.17,11.10,(67.97,-27.27,;69.31,-26.51,;68.9,-25.02,;70.4,-25.41,;70.34,-27.66,;71.85,-27.35,;72.87,-28.5,;72.38,-29.96,;73.41,-31.11,;74.92,-30.8,;75.94,-31.95,;75.4,-29.33,;74.38,-28.18,;74.86,-26.72,;76.37,-26.42,;77.4,-27.55,;76.91,-29.02,;76.84,-24.95,;75.94,-23.7,;76.85,-22.46,;78.31,-22.94,;79.64,-22.16,;79.63,-20.62,;80.98,-22.92,;80.98,-24.48,;79.64,-25.25,;78.31,-24.48,;70.88,-30.28,;69.86,-29.14,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ChoKbeta (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/ethanolamine kinase (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,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ChoKbeta (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/ethanolamine kinase (Homo sapiens (Human))	BDBM50579748 (CHEMBL5093175) Show SMILES COc1cccc(NC(=O)[C@H]2CC[C@H](CC2)n2cnc3c(N)nc(nc23)-c2cc[nH]n2)c1 |r,wU:13.16,10.9,(66.29,-30.19,;67.32,-31.33,;68.83,-31.02,;69.31,-29.54,;70.82,-29.23,;71.84,-30.38,;71.35,-31.84,;72.38,-32.99,;73.89,-32.68,;74.91,-33.83,;74.37,-31.21,;73.35,-30.06,;73.83,-28.6,;75.33,-28.3,;76.37,-29.43,;75.88,-30.9,;75.81,-26.83,;74.91,-25.59,;75.82,-24.34,;77.28,-24.82,;78.61,-24.04,;78.6,-22.5,;79.94,-24.81,;79.95,-26.36,;78.61,-27.13,;77.28,-26.36,;81.29,-27.12,;81.45,-28.65,;82.96,-28.97,;83.72,-27.64,;82.69,-26.49,;69.85,-32.16,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ChoKbeta (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/ethanolamine kinase (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,)| Show InChI	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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ChoKbeta (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/ethanolamine kinase (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,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ChoKbeta (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/ethanolamine kinase (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,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ChoKbeta (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/ethanolamine kinase (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,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ChoKbeta (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/ethanolamine kinase (Homo sapiens (Human))	BDBM50579763 (CHEMBL5094555) Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1CC[C@@H](CC1)C(=O)Nc1ncc[nH]1 |r,wU:11.12,14.19,(51.87,-36.76,;51.88,-38.3,;53.21,-39.06,;53.22,-40.61,;54.55,-41.38,;51.88,-41.39,;50.55,-40.61,;49.08,-41.09,;48.18,-39.84,;49.09,-38.6,;50.55,-39.08,;48.6,-42.55,;47.1,-42.86,;46.62,-44.32,;47.64,-45.47,;49.15,-45.15,;49.64,-43.69,;47.16,-46.93,;48.18,-48.08,;45.65,-47.24,;44.63,-46.09,;44.95,-44.58,;43.62,-43.8,;42.47,-44.83,;43.09,-46.24,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ChoKbeta (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/ethanolamine kinase (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,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ChoKbeta (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))	BDBM50556487 (CHEMBL4763249) Show SMILES [Br-].Clc1ccc2c(cc[n+](Cc3ccccc3)c2c1)N1CCCCCC1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human CKalpha1 assessed as dissociation constant by spectroflurometry				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112797 BindingDB Entry DOI: 10.7270/Q25X2DKT
					More data for this Ligand-Target Pair
Choline/ethanolamine kinase (Homo sapiens (Human))	BDBM50556487 (CHEMBL4763249) Show SMILES [Br-].Clc1ccc2c(cc[n+](Cc3ccccc3)c2c1)N1CCCCCC1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	3.30E+4	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human CKbeta assessed as dissociation constant by spectroflurometry				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112797 BindingDB Entry DOI: 10.7270/Q25X2DKT
					More data for this Ligand-Target Pair