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BDBM50427444 CHEMBL2326313

SMILES: OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)Cn2c3[nH]c(=O)[nH]c(=O)c3[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O

InChI Key: InChIKey=GBSMHFFKPGLHAZ-ISBPFGJWNA-N

Data: 3 KI  2 IC50  2 Kd

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50427444   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histo-blood group ABO system transferase


(Homo sapiens (Human))
BDBM50427444
PNG
(CHEMBL2326313)
Show SMILES OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)Cn2c3[nH]c(=O)[nH]c(=O)c3[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1/C16H24N4O12/c21-2-6-9(25)10(26)11(27)14(32-6)31-3-5(23)8(24)4(22)1-20-12-7(17-16(20)30)13(28)19-15(29)18-12/h4-6,8-11,14,21-27H,1-3H2,(H,17,30)(H2,18,19,28,29)/t4-,5-,6-,8+,9+,10+,11-,14+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem

Similars

Article
PubMed
1.17E+5n/an/an/an/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Inhibition of human blood group B Galactosyltransferase using UDP-Gal as substrate by STD NMR analysis in presence of magnesium ions


J Med Chem 56: 2150-4 (2013)


Article DOI: 10.1021/jm300642a
BindingDB Entry DOI: 10.7270/Q26T0P01
More data for this
Ligand-Target Pair
Histo-blood group ABO system transferase


(Homo sapiens (Human))
BDBM50427444
PNG
(CHEMBL2326313)
Show SMILES OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)Cn2c3[nH]c(=O)[nH]c(=O)c3[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1/C16H24N4O12/c21-2-6-9(25)10(26)11(27)14(32-6)31-3-5(23)8(24)4(22)1-20-12-7(17-16(20)30)13(28)19-15(29)18-12/h4-6,8-11,14,21-27H,1-3H2,(H,17,30)(H2,18,19,28,29)/t4-,5-,6-,8+,9+,10+,11-,14+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.65E+5n/an/an/an/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Competitive inhibition of human blood group B Galactosyltransferase using UDP-Gal as substrate by Michaelis-Menten equation analysis in presence of m...


J Med Chem 56: 2150-4 (2013)


Article DOI: 10.1021/jm300642a
BindingDB Entry DOI: 10.7270/Q26T0P01
More data for this
Ligand-Target Pair
Histo-blood group ABO system transferase


(Homo sapiens (Human))
BDBM50427444
PNG
(CHEMBL2326313)
Show SMILES OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)Cn2c3[nH]c(=O)[nH]c(=O)c3[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1/C16H24N4O12/c21-2-6-9(25)10(26)11(27)14(32-6)31-3-5(23)8(24)4(22)1-20-12-7(17-16(20)30)13(28)19-15(29)18-12/h4-6,8-11,14,21-27H,1-3H2,(H,17,30)(H2,18,19,28,29)/t4-,5-,6-,8+,9+,10+,11-,14+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.50E+6n/an/an/an/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Inhibition of human blood group B Galactosyltransferase using radiolabeled UDP-Gal as substrate in presence of manganese ions


J Med Chem 56: 2150-4 (2013)


Article DOI: 10.1021/jm300642a
BindingDB Entry DOI: 10.7270/Q26T0P01
More data for this
Ligand-Target Pair
Histo-blood group ABO system transferase


(Homo sapiens (Human))
BDBM50427444
PNG
(CHEMBL2326313)
Show SMILES OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)Cn2c3[nH]c(=O)[nH]c(=O)c3[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1/C16H24N4O12/c21-2-6-9(25)10(26)11(27)14(32-6)31-3-5(23)8(24)4(22)1-20-12-7(17-16(20)30)13(28)19-15(29)18-12/h4-6,8-11,14,21-27H,1-3H2,(H,17,30)(H2,18,19,28,29)/t4-,5-,6-,8+,9+,10+,11-,14+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.89E+5n/an/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Inhibition of human blood group B Galactosyltransferase using UDP-Gal as substrate by STD NMR analysis in presence of magnesium ions


J Med Chem 56: 2150-4 (2013)


Article DOI: 10.1021/jm300642a
BindingDB Entry DOI: 10.7270/Q26T0P01
More data for this
Ligand-Target Pair
Histo-blood group ABO system transferase


(Homo sapiens (Human))
BDBM50427444
PNG
(CHEMBL2326313)
Show SMILES OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)Cn2c3[nH]c(=O)[nH]c(=O)c3[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1/C16H24N4O12/c21-2-6-9(25)10(26)11(27)14(32-6)31-3-5(23)8(24)4(22)1-20-12-7(17-16(20)30)13(28)19-15(29)18-12/h4-6,8-11,14,21-27H,1-3H2,(H,17,30)(H2,18,19,28,29)/t4-,5-,6-,8+,9+,10+,11-,14+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 2.54E+5n/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Binding affinity to human blood group B Galactosyltransferase after 300 secs by SPR analysis


J Med Chem 56: 2150-4 (2013)


Article DOI: 10.1021/jm300642a
BindingDB Entry DOI: 10.7270/Q26T0P01
More data for this
Ligand-Target Pair
Histo-blood group ABO system transferase


(Homo sapiens (Human))
BDBM50427444
PNG
(CHEMBL2326313)
Show SMILES OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)Cn2c3[nH]c(=O)[nH]c(=O)c3[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1/C16H24N4O12/c21-2-6-9(25)10(26)11(27)14(32-6)31-3-5(23)8(24)4(22)1-20-12-7(17-16(20)30)13(28)19-15(29)18-12/h4-6,8-11,14,21-27H,1-3H2,(H,17,30)(H2,18,19,28,29)/t4-,5-,6-,8+,9+,10+,11-,14+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 1.82E+5n/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Binding affinity to human blood group B Galactosyltransferase by STD NMR analysis in presence of magnesium ions


J Med Chem 56: 2150-4 (2013)


Article DOI: 10.1021/jm300642a
BindingDB Entry DOI: 10.7270/Q26T0P01
More data for this
Ligand-Target Pair
Histo-blood group ABO system transferase


(Homo sapiens (Human))
BDBM50427444
PNG
(CHEMBL2326313)
Show SMILES OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)Cn2c3[nH]c(=O)[nH]c(=O)c3[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1/C16H24N4O12/c21-2-6-9(25)10(26)11(27)14(32-6)31-3-5(23)8(24)4(22)1-20-12-7(17-16(20)30)13(28)19-15(29)18-12/h4-6,8-11,14,21-27H,1-3H2,(H,17,30)(H2,18,19,28,29)/t4-,5-,6-,8+,9+,10+,11-,14+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.60E+6n/an/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Inhibition of human blood group B Galactosyltransferase using radiolabeled UDP-Gal as substrate in presence of manganese ions


J Med Chem 56: 2150-4 (2013)


Article DOI: 10.1021/jm300642a
BindingDB Entry DOI: 10.7270/Q26T0P01
More data for this
Ligand-Target Pair