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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'   
Target
(Institution)
LigandTarget
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)
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
PDB
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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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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)


Citation and Details
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


Citation and Details
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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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


Citation and Details
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/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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)