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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with Target = 'Betaine--homocysteine S-methyltransferase 1' AND taxid = 9606   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Betaine--homocysteine S-methyltransferase 1


(Homo sapiens)
BDBM50189917
PNG
((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)
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12n/an/an/an/an/an/an/an/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
3D Structure (crystal)
Betaine--homocysteine S-methyltransferase 1


(Homo sapiens)
BDBM50268080
PNG
((S)-5-(3-Amino-3-carboxypropylthio)-3,3-dimethylpe...)
Show SMILES CC(C)(CCSCC[C@H](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)/t8-/m0/s1
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n/an/a 64n/an/an/an/an/an/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)
BDBM50268079
PNG
((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)
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n/an/a 84n/an/an/an/an/an/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)
BDBM50189917
PNG
((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)
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n/an/a 87n/an/an/an/an/an/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
3D Structure (crystal)
Betaine--homocysteine S-methyltransferase 1


(Homo sapiens)
BDBM50189917
PNG
((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)
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n/an/a 93n/an/an/an/an/an/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
3D Structure (crystal)
Betaine--homocysteine S-methyltransferase 1


(Homo sapiens)
BDBM50189914
PNG
((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)
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n/an/a 96n/an/an/an/an/an/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)
BDBM50189917
PNG
((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)
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n/an/a 138n/an/an/an/an/an/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
3D Structure (crystal)
Betaine--homocysteine S-methyltransferase 1


(Homo sapiens)
BDBM50268078
PNG
((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)
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n/an/a 139n/an/an/an/an/an/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)
BDBM50189912
PNG
((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)
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n/an/a 200n/an/an/an/an/an/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)
BDBM50268032
PNG
((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)
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n/an/a 649n/an/an/an/an/an/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)
BDBM50268081
PNG
((R)-5-(3-Amino-3-carboxypropylthio)-3,3-dimethylpe...)
Show SMILES CC(C)(CCSCC[C@@H](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)/t8-/m1/s1
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n/an/a 701n/an/an/an/an/an/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)
BDBM50436836
PNG
(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)
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n/an/a 1.10E+3n/an/an/an/an/an/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)
BDBM50268055
PNG
((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)
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n/an/a 2.50E+3n/an/an/an/an/an/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)
BDBM50268031
PNG
((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)
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n/an/a 3.26E+3n/an/an/an/an/an/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)
BDBM50436835
PNG
(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)
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n/an/a 5.00E+3n/an/an/an/an/an/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)
BDBM50189915
PNG
((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)
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n/an/a 5.00E+3n/an/an/an/an/an/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)
BDBM50189916
PNG
((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)
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n/an/a 5.70E+3n/an/an/an/an/an/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)
BDBM50189913
PNG
((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)
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n/an/a 7.00E+3n/an/an/an/an/an/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)
BDBM50395382
PNG
(CHEMBL2164724)
Show SMILES CC(CCSCC[C@H](N)C(O)=O)CCC(N)C(O)=O
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
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n/an/a 7.66E+4n/an/an/an/an/an/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)
BDBM50436834
PNG
(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)
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n/an/a 2.19E+5n/an/an/an/an/an/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)
BDBM50189917
PNG
((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)
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n/an/an/a 280n/an/an/an/an/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
3D Structure (crystal)
Betaine--homocysteine S-methyltransferase 1


(Homo sapiens)
BDBM50268080
PNG
((S)-5-(3-Amino-3-carboxypropylthio)-3,3-dimethylpe...)
Show SMILES CC(C)(CCSCC[C@H](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)/t8-/m0/s1
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UniChem

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Article
PubMed
n/an/an/a 83n/an/an/an/an/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