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PDB code 1LT8

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits Enzyme Inhibition Constant Data   
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

  (399/406 = 98%)
(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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Article
PubMed
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Betaine--homocysteine S-methyltransferase 1

  (399/406 = 98%)
(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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Article
PubMed
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Betaine--homocysteine S-methyltransferase 1

  (399/406 = 98%)
(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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Article
PubMed
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Betaine--homocysteine S-methyltransferase 1

  (399/406 = 98%)
(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)
PDB
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Article
PubMed
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Betaine--homocysteine S-methyltransferase 1

  (399/406 = 98%)
(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)
PDB
MMDB

Reactome pathway
KEGG

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UniProtKB/TrEMBL

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PC cid
PC sid
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UniChem

Similars

PDB
Article
PubMed
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)

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

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output