Marvin 2D Structure

Wt: 249.3 BDBM50189912	Wt: 255.2 BDBM50189913	Wt: 253.3 BDBM50189914	Wt: 251.3 BDBM50189915	Wt: 271.2 BDBM50189916
Wt: 235.3 BDBM50189917	Wt: 253.3 BDBM50268031	Wt: 250.3 BDBM50268055	Wt: 249.3 BDBM50268078	Wt: 263.3 BDBM50268079
Wt: 263.3 BDBM50268080	Wt: 263.3 BDBM50268081	Wt: 271.2 BDBM50436834	Wt: 253.2 BDBM50436835	Wt: 281.3 BDBM50436836

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

Found 20 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
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)
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	87	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 BHMT				J Med Chem 49: 3982-9 (2006) Article DOI: 10.1021/jm050885v BindingDB Entry DOI: 10.7270/Q2S75FXJ
					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	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))	BDBM50189914 ((R,S)-2-amino-4-(2-carboxymethylsulfanyl-ethylsulf...) Show SMILES NC(CCSCCSCC(O)=O)C(O)=O Show InChI InChI=1S/C8H15NO4S2/c9-6(8(12)13)1-2-14-3-4-15-5-7(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	96	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 BHMT				J Med Chem 49: 3982-9 (2006) Article DOI: 10.1021/jm050885v BindingDB Entry DOI: 10.7270/Q2S75FXJ
					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	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))	BDBM50189912 ((R,S)-6-(3-amino-3-carboxy-propylsulfanyl)-hexanoi...) Show SMILES NC(CCSCCCCCC(O)=O)C(O)=O Show InChI InChI=1S/C10H19NO4S/c11-8(10(14)15)5-7-16-6-3-1-2-4-9(12)13/h8H,1-7,11H2,(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	200	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 BHMT				J Med Chem 49: 3982-9 (2006) Article DOI: 10.1021/jm050885v BindingDB Entry DOI: 10.7270/Q2S75FXJ
					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
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))	BDBM50189915 ((R,S)-5-(3-amino-3-carboxy-propylsulfinyl)-pentano...) Show SMILES NC(CCS(=O)CCCCC(O)=O)C(O)=O Show InChI InChI=1S/C9H17NO5S/c10-7(9(13)14)4-6-16(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	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 BHMT				J Med Chem 49: 3982-9 (2006) Article DOI: 10.1021/jm050885v BindingDB Entry DOI: 10.7270/Q2S75FXJ
					More data for this Ligand-Target Pair
Betaine--homocysteine S-methyltransferase 1 (Homo sapiens (Human))	BDBM50189916 ((R,S)-2-amino-4-(4-phosphono-butylsulfanyl)-butyri...) Show SMILES NC(CCSCCCCP(O)(O)=O)C(O)=O Show InChI InChI=1S/C8H18NO5PS/c9-7(8(10)11)3-6-16-5-2-1-4-15(12,13)14/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	Article PubMed	n/a	n/a	5.70E+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 BHMT				J Med Chem 49: 3982-9 (2006) Article DOI: 10.1021/jm050885v BindingDB Entry DOI: 10.7270/Q2S75FXJ
					More data for this Ligand-Target Pair
Betaine--homocysteine S-methyltransferase 1 (Homo sapiens (Human))	BDBM50189913 ((R,S)-4-(3-amino-3-carboxy-propylsulfanyl)-benzoic...) Show SMILES NC(CCSc1ccc(cc1)C(O)=O)C(O)=O Show InChI InChI=1S/C11H13NO4S/c12-9(11(15)16)5-6-17-8-3-1-7(2-4-8)10(13)14/h1-4,9H,5-6,12H2,(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	Article PubMed	n/a	n/a	7.00E+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 BHMT				J Med Chem 49: 3982-9 (2006) Article DOI: 10.1021/jm050885v BindingDB Entry DOI: 10.7270/Q2S75FXJ
					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