Compile Data Set for Download or QSAR

Found 18 hits with Last Name = 'jirácek' and Initial = 'j'   

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
Betaine--homocysteine S-methyltransferase 1 (Homo sapiens (Human))	BDBM50189917 ((R,S)-5-(3-amino-3-carboxy-propylsulfanyl)-pentano...) Show SMILES NC(CCSCCCCC(O)=O)C(O)=O Show InChI InChI=1S/C9H17NO4S/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Binding affinity to human recombinant BHMT expressed in Escherichia coli using variable levels of betaine substrate by Dixon plot				J Med Chem 52: 3652-65 (2009) Article DOI: 10.1021/jm8015798 BindingDB Entry DOI: 10.7270/Q2ZG6S55
					More data for this Ligand-Target Pair				3D Structure (crystal)
S-methylmethionine--homocysteine S-methyltransferase BHMT2 (Homo sapiens (Human))	BDBM50395382 (CHEMBL2164724) Show SMILES CC(CCSCC[C@H](N)C(O)=O)CCC(N)C(O)=O |r| Show InChI InChI=1S/C12H24N2O4S/c1-8(2-3-9(13)11(15)16)4-6-19-7-5-10(14)12(17)18/h8-10H,2-7,13-14H2,1H3,(H,15,16)(H,17,18)/t8?,9?,10-/m0/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	77	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Competitive inhibition of recombinant human BHMT2 expressed in Escherichia coli BL31(DE3) by Dixon plot method in presence of D,L-homocysteine				J Med Chem 55: 6822-31 (2012) Article DOI: 10.1021/jm300571h BindingDB Entry DOI: 10.7270/Q2BV7HSH
					More data for this Ligand-Target Pair
Betaine--homocysteine S-methyltransferase 1 (Homo sapiens (Human))	BDBM50268080 ((S)-5-(3-Amino-3-carboxypropylthio)-3,3-dimethylpe...) Show SMILES CC(C)(CCSCC[C@H](N)C(O)=O)CC(O)=O |r| Show InChI InChI=1S/C11H21NO4S/c1-11(2,7-9(13)14)4-6-17-5-3-8(12)10(15)16/h8H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)/t8-/m0/s1	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	64	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of human recombinant BHMT expressed in Escherichia coli using 2 mM betaine and 1 mM DL-homocysteine as substrate				J Med Chem 52: 3652-65 (2009) Article DOI: 10.1021/jm8015798 BindingDB Entry DOI: 10.7270/Q2ZG6S55
					More data for this Ligand-Target Pair
Betaine--homocysteine S-methyltransferase 1 (Homo sapiens (Human))	BDBM50268079 ((RS)-5-(3-Amino-3-carboxypropylthio)-3,3-dimethylp...) Show SMILES CC(C)(CCSCCC(N)C(O)=O)CC(O)=O Show InChI InChI=1S/C11H21NO4S/c1-11(2,7-9(13)14)4-6-17-5-3-8(12)10(15)16/h8H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)	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	84	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of human recombinant BHMT expressed in Escherichia coli using 2 mM betaine and 1 mM DL-homocysteine as substrate				J Med Chem 52: 3652-65 (2009) Article DOI: 10.1021/jm8015798 BindingDB Entry DOI: 10.7270/Q2ZG6S55
					More data for this Ligand-Target Pair
Betaine--homocysteine S-methyltransferase 1 (Homo sapiens (Human))	BDBM50189917 ((R,S)-5-(3-amino-3-carboxy-propylsulfanyl)-pentano...) Show SMILES NC(CCSCCCCC(O)=O)C(O)=O Show InChI InChI=1S/C9H17NO4S/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of human recombinant BHMT using N-methyl-[14C]-betaine/D,L-homocysteine as substrate after 30 mins by scintiillation counting analysis				Eur J Med Chem 65: 256-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.039 BindingDB Entry DOI: 10.7270/Q2028SZD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Betaine--homocysteine S-methyltransferase 1 (Homo sapiens (Human))	BDBM50189917 ((R,S)-5-(3-amino-3-carboxy-propylsulfanyl)-pentano...) Show SMILES NC(CCSCCCCC(O)=O)C(O)=O Show InChI InChI=1S/C9H17NO4S/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	138	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of human recombinant BHMT expressed in Escherichia coli using 2 mM betaine and 1 mM DL-homocysteine as substrate				J Med Chem 52: 3652-65 (2009) Article DOI: 10.1021/jm8015798 BindingDB Entry DOI: 10.7270/Q2ZG6S55
					More data for this Ligand-Target Pair				3D Structure (crystal)
Betaine--homocysteine S-methyltransferase 1 (Homo sapiens (Human))	BDBM50268078 ((RS,RS)-5-(3-Amino-3-carboxypropylthio)-3-methylpe...) Show SMILES CC(CCSCCC(N)C(O)=O)CC(O)=O Show InChI InChI=1S/C10H19NO4S/c1-7(6-9(12)13)2-4-16-5-3-8(11)10(14)15/h7-8H,2-6,11H2,1H3,(H,12,13)(H,14,15)	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	139	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of human recombinant BHMT expressed in Escherichia coli using 2 mM betaine and 1 mM DL-homocysteine as substrate				J Med Chem 52: 3652-65 (2009) Article DOI: 10.1021/jm8015798 BindingDB Entry DOI: 10.7270/Q2ZG6S55
					More data for this Ligand-Target Pair
Betaine--homocysteine S-methyltransferase 1 (Homo sapiens (Human))	BDBM50268032 ((RS)-5-(3-Amino-3-carboxypropylselanyl)pentanoic A...) Show SMILES NC(CC[Se]CCCCC(O)=O)C(O)=O Show InChI InChI=1S/C9H17NO4Se/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	649	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of human recombinant BHMT expressed in Escherichia coli using 2 mM betaine and 1 mM DL-homocysteine as substrate				J Med Chem 52: 3652-65 (2009) Article DOI: 10.1021/jm8015798 BindingDB Entry DOI: 10.7270/Q2ZG6S55
					More data for this Ligand-Target Pair
Betaine--homocysteine S-methyltransferase 1 (Homo sapiens (Human))	BDBM50268081 ((R)-5-(3-Amino-3-carboxypropylthio)-3,3-dimethylpe...) Show SMILES CC(C)(CCSCC[C@@H](N)C(O)=O)CC(O)=O |r| Show InChI InChI=1S/C11H21NO4S/c1-11(2,7-9(13)14)4-6-17-5-3-8(12)10(15)16/h8H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)/t8-/m1/s1	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	701	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of human recombinant BHMT expressed in Escherichia coli using 2 mM betaine and 1 mM DL-homocysteine as substrate				J Med Chem 52: 3652-65 (2009) Article DOI: 10.1021/jm8015798 BindingDB Entry DOI: 10.7270/Q2ZG6S55
					More data for this Ligand-Target Pair
Betaine--homocysteine S-methyltransferase 1 (Homo sapiens (Human))	BDBM50436836 (CHEMBL2403304) Show SMILES CC(C)(CCSCCC(=N)P(O)O)CC(O)=O Show InChI InChI=1S/C10H20NO4PS/c1-10(2,7-9(12)13)4-6-17-5-3-8(11)16(14)15/h11,14-15H,3-7H2,1-2H3,(H,12,13)	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	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of human recombinant BHMT using N-methyl-[14C]-betaine/D,L-homocysteine as substrate after 30 mins by scintiillation counting analysis				Eur J Med Chem 65: 256-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.039 BindingDB Entry DOI: 10.7270/Q2028SZD
					More data for this Ligand-Target Pair
Betaine--homocysteine S-methyltransferase 1 (Homo sapiens (Human))	BDBM50268055 ((RS)-2-Amino-4-{2-[(carboxymethyl)(methyl)amino]et...) Show SMILES CN(CCSCCC(N)C(O)=O)CC(O)=O Show InChI InChI=1S/C9H18N2O4S/c1-11(6-8(12)13)3-5-16-4-2-7(10)9(14)15/h7H,2-6,10H2,1H3,(H,12,13)(H,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of human recombinant BHMT expressed in Escherichia coli using 2 mM betaine and 1 mM DL-homocysteine as substrate				J Med Chem 52: 3652-65 (2009) Article DOI: 10.1021/jm8015798 BindingDB Entry DOI: 10.7270/Q2ZG6S55
					More data for this Ligand-Target Pair
Betaine--homocysteine S-methyltransferase 1 (Homo sapiens (Human))	BDBM50268031 ((RS)-2-Amino-4-[(2-carboxyethylthio)methylthio]but...) Show SMILES NC(CCSCSCCC(O)=O)C(O)=O Show InChI InChI=1S/C8H15NO4S2/c9-6(8(12)13)1-3-14-5-15-4-2-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of human recombinant BHMT expressed in Escherichia coli using 2 mM betaine and 1 mM DL-homocysteine as substrate				J Med Chem 52: 3652-65 (2009) Article DOI: 10.1021/jm8015798 BindingDB Entry DOI: 10.7270/Q2ZG6S55
					More data for this Ligand-Target Pair
S-methylmethionine--homocysteine S-methyltransferase BHMT2 (Homo sapiens (Human))	BDBM50395382 (CHEMBL2164724) Show SMILES CC(CCSCC[C@H](N)C(O)=O)CCC(N)C(O)=O |r| Show InChI InChI=1S/C12H24N2O4S/c1-8(2-3-9(13)11(15)16)4-6-19-7-5-10(14)12(17)18/h8-10H,2-7,13-14H2,1H3,(H,15,16)(H,17,18)/t8?,9?,10-/m0/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of recombinant human BHMT2 expressed in Escherichia coli BL31(DE3)				J Med Chem 55: 6822-31 (2012) Article DOI: 10.1021/jm300571h BindingDB Entry DOI: 10.7270/Q2BV7HSH
					More data for this Ligand-Target Pair
Betaine--homocysteine S-methyltransferase 1 (Homo sapiens (Human))	BDBM50436835 (CHEMBL2403303) Show SMILES OP(O)C(=N)CCSCCCCC(O)=O Show InChI InChI=1S/C8H16NO4PS/c9-7(14(12)13)4-6-15-5-2-1-3-8(10)11/h9,12-13H,1-6H2,(H,10,11)	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	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of human recombinant BHMT using N-methyl-[14C]-betaine/D,L-homocysteine as substrate after 30 mins by scintiillation counting analysis				Eur J Med Chem 65: 256-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.039 BindingDB Entry DOI: 10.7270/Q2028SZD
					More data for this Ligand-Target Pair
Betaine--homocysteine S-methyltransferase 1 (Homo sapiens (Human))	BDBM50395382 (CHEMBL2164724) Show SMILES CC(CCSCC[C@H](N)C(O)=O)CCC(N)C(O)=O |r| Show InChI InChI=1S/C12H24N2O4S/c1-8(2-3-9(13)11(15)16)4-6-19-7-5-10(14)12(17)18/h8-10H,2-7,13-14H2,1H3,(H,15,16)(H,17,18)/t8?,9?,10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.66E+4	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of recombinant human BHMT expressed in Escherichia coli BL31(DE3)				J Med Chem 55: 6822-31 (2012) Article DOI: 10.1021/jm300571h BindingDB Entry DOI: 10.7270/Q2BV7HSH
					More data for this Ligand-Target Pair
Betaine--homocysteine S-methyltransferase 1 (Homo sapiens (Human))	BDBM50436834 (CHEMBL2403302) Show SMILES NC(CCSCCCCC(O)=O)P(O)(O)=O Show InChI InChI=1S/C8H18NO5PS/c9-7(15(12,13)14)4-6-16-5-2-1-3-8(10)11/h7H,1-6,9H2,(H,10,11)(H2,12,13,14)	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	2.19E+5	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of human recombinant BHMT using N-methyl-[14C]-betaine/D,L-homocysteine as substrate after 30 mins by scintiillation counting analysis				Eur J Med Chem 65: 256-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.039 BindingDB Entry DOI: 10.7270/Q2028SZD
					More data for this Ligand-Target Pair
Betaine--homocysteine S-methyltransferase 1 (Homo sapiens (Human))	BDBM50189917 ((R,S)-5-(3-amino-3-carboxy-propylsulfanyl)-pentano...) Show SMILES NC(CCSCCCCC(O)=O)C(O)=O Show InChI InChI=1S/C9H17NO4S/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Binding affinity to human recombinant BHMT expressed in Escherichia coli by intrinsic tryptophan fluorescence studies				J Med Chem 52: 3652-65 (2009) Article DOI: 10.1021/jm8015798 BindingDB Entry DOI: 10.7270/Q2ZG6S55
					More data for this Ligand-Target Pair				3D Structure (crystal)
Betaine--homocysteine S-methyltransferase 1 (Homo sapiens (Human))	BDBM50268080 ((S)-5-(3-Amino-3-carboxypropylthio)-3,3-dimethylpe...) Show SMILES CC(C)(CCSCC[C@H](N)C(O)=O)CC(O)=O |r| Show InChI InChI=1S/C11H21NO4S/c1-11(2,7-9(13)14)4-6-17-5-3-8(12)10(15)16/h8H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)/t8-/m0/s1	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	83	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Binding affinity to human recombinant BHMT expressed in Escherichia coli by isothermal titration calorimetry				J Med Chem 52: 3652-65 (2009) Article DOI: 10.1021/jm8015798 BindingDB Entry DOI: 10.7270/Q2ZG6S55
					More data for this Ligand-Target Pair