Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50012318   

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))	BDBM50556491 (CHEMBL4784458) Show SMILES [Br-].Clc1ccc2c(cc[n+](Cc3ccc(cc3)-c3ccccc3)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	6.74E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CKalpha1 assessed as reduction in 14C incorporation from [methyl-14C]choline to phosphatidylcholine using [methyl-14C]choline as ...				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 kinase alpha (Homo sapiens (Human))	BDBM50556492 (CHEMBL4747352) Show SMILES [Br-].CN(c1ccccc1)c1cc[n+](Cc2ccc(cc2)-c2ccccc2)c2cc(Cl)ccc12 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	1.26E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CKalpha1 assessed as reduction in 14C incorporation from [methyl-14C]choline to phosphatidylcholine using [methyl-14C]choline as ...				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 kinase alpha (Homo sapiens (Human))	BDBM50556488 (CHEMBL4756022) Show SMILES [Br-].CN(c1ccccc1)c1cc[n+](Cc2ccccc2)c2cc(Cl)ccc12 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	890	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 kinase alpha (Homo sapiens (Human))	BDBM50556489 (CHEMBL4755703) Show SMILES [Br-].CN(C)c1cc[n+](Cc2ccc(cc2)-c2ccccc2)cc1 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	1.70E+3	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 kinase alpha (Homo sapiens (Human))	BDBM50556490 (CHEMBL4748826) Show SMILES [Br-].C(c1ccc(cc1)-c1ccccc1)[n+]1ccc(cc1)N1CCCC1 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	670	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 kinase alpha (Homo sapiens (Human))	BDBM50556491 (CHEMBL4784458) Show SMILES [Br-].Clc1ccc2c(cc[n+](Cc3ccc(cc3)-c3ccccc3)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	370	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 kinase alpha (Homo sapiens (Human))	BDBM50556492 (CHEMBL4747352) Show SMILES [Br-].CN(c1ccccc1)c1cc[n+](Cc2ccc(cc2)-c2ccccc2)c2cc(Cl)ccc12 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	185	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 kinase alpha (Homo sapiens (Human))	BDBM50556493 (CHEMBL3561645) Show SMILES CN(C)c1ccncc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	3.50E+4	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 kinase alpha (Homo sapiens (Human))	BDBM50556494 (CHEMBL4754833) Show SMILES C1CCN(C1)c1ccncc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	4.90E+4	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 kinase alpha (Homo sapiens (Human))	BDBM50556495 (CHEMBL4796843) Show SMILES Clc1ccc2c(ccnc2c1)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	4.50E+4	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 kinase alpha (Homo sapiens (Human))	BDBM50556496 (CHEMBL4776753) Show SMILES CN(c1ccccc1)c1ccnc2cc(Cl)ccc12 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	8.20E+4	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
Choline/ethanolamine kinase (Homo sapiens (Human))	BDBM50556488 (CHEMBL4756022) Show SMILES [Br-].CN(c1ccccc1)c1cc[n+](Cc2ccccc2)c2cc(Cl)ccc12 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	3.60E+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
Choline/ethanolamine kinase (Homo sapiens (Human))	BDBM50556491 (CHEMBL4784458) Show SMILES [Br-].Clc1ccc2c(cc[n+](Cc3ccc(cc3)-c3ccccc3)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	6.30E+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
Choline/ethanolamine kinase (Homo sapiens (Human))	BDBM50556492 (CHEMBL4747352) Show SMILES [Br-].CN(c1ccccc1)c1cc[n+](Cc2ccc(cc2)-c2ccccc2)c2cc(Cl)ccc12 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	2.00E+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
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 kinase alpha (Homo sapiens (Human))	BDBM50556486 (CHEMBL1508421) Show SMILES [Br-].CN(C)c1cc[n+](Cc2ccccc2)cc1 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	1.40E+4	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 kinase alpha (Homo sapiens (Human))	BDBM50342854 (1-Benzyl-4-(pyrrolidin-1-yl)pyridinium Bromide | C...) Show SMILES C(c1ccccc1)n1ccc(cc1)=[N+]1CCCC1 |(1.13,-28.27,;2.46,-27.5,;3.79,-28.27,;5.12,-27.5,;5.12,-25.96,;3.78,-25.19,;2.45,-25.97,;-.2,-27.51,;-1.54,-28.28,;-2.87,-27.51,;-2.87,-25.96,;-1.54,-25.19,;-.21,-25.96,;-4.21,-25.19,;-4.37,-23.65,;-5.88,-23.33,;-6.65,-24.67,;-5.61,-25.81,)| Show InChI InChI=1S/C16H19N2/c1-2-6-15(7-3-1)14-17-12-8-16(9-13-17)18-10-4-5-11-18/h1-3,6-9,12-13H,4-5,10-11,14H2/q+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.40E+4	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