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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'N-acetyllactosaminide alpha-1,3-galactosyltransferase'   
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
N-acetyllactosaminide alpha-1,3-galactosyltransferase


(Sus scrofa)
BDBM50072692
PNG
(CHEMBL2303732 | N-[2-(6-Bromo-naphthalen-2-yloxy)-...)
Show SMILES CC(=O)N[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](CO)O[C@H]1Oc1ccc2cc(Br)ccc2c1
Show InChI InChI=1S/C24H30BrNO11/c1-10(29)26-17-19(31)22(37-24-21(33)20(32)18(30)15(8-27)35-24)16(9-28)36-23(17)34-14-5-3-11-6-13(25)4-2-12(11)7-14/h2-7,15-24,27-28,30-33H,8-9H2,1H3,(H,26,29)/t15-,16-,17-,18-,19+,20-,21-,22+,23+,24-/m0/s1
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9.20E+3n/an/an/an/an/an/an/an/a



Scripps Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition porcine alpha -1,3 -galactosyl transferase (alpha-1,3-GalT)


Bioorg Med Chem Lett 8: 3359-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00618-0
BindingDB Entry DOI: 10.7270/Q2GT5MB2
More data for this
Ligand-Target Pair
N-acetyllactosaminide alpha-1,3-galactosyltransferase


(Bos taurus)
BDBM50389789
PNG
(CHEMBL1229737)
Show SMILES OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(-c3ccc(C=O)s3)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H26N2O18P2S/c23-4-7-1-2-11(43-7)8-3-22(20(31)21-17(8)30)18-15(28)13(26)10(37-18)6-36-41(32,33)40-42(34,35)39-19-16(29)14(27)12(25)9(5-24)38-19/h1-4,9-10,12-16,18-19,24-29H,5-6H2,(H,32,33)(H,34,35)(H,21,30,31)/t9-,10-,12+,13-,14+,15-,16-,18-,19-/m1/s1
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9.80E+3n/an/an/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Inhibition of alpha-1,3-GalT in bovine after 15 mins by Dixon plot analysis


J Med Chem 55: 2015-24 (2012)


Article DOI: 10.1021/jm201154p
BindingDB Entry DOI: 10.7270/Q28W3FCH
More data for this
Ligand-Target Pair
N-acetyllactosaminide alpha-1,3-galactosyltransferase


(Bos taurus)
BDBM50389786
PNG
(CHEMBL2070378)
Show SMILES OC[C@H]1O[C@H](CCP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(-c3ccc(C=O)s3)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C22H30N2O17P2S/c25-6-9-1-2-14(44-9)10-5-24(22(33)23-20(10)32)21-19(31)17(29)13(40-21)8-38-43(36,37)41-42(34,35)4-3-11-15(27)18(30)16(28)12(7-26)39-11/h1-2,5-6,11-13,15-19,21,26-31H,3-4,7-8H2,(H,34,35)(H,36,37)(H,23,32,33)/t11-,12-,13-,15+,16+,17-,18-,19-,21-/m1/s1
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1.80E+4n/an/an/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Inhibition of alpha-1,3-GalT in bovine after 15 mins by Dixon plot analysis


J Med Chem 55: 2015-24 (2012)


Article DOI: 10.1021/jm201154p
BindingDB Entry DOI: 10.7270/Q28W3FCH
More data for this
Ligand-Target Pair
N-acetyllactosaminide alpha-1,3-galactosyltransferase


(Bos taurus)
BDBM50389788
PNG
(CHEMBL2070375)
Show SMILES OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(-c3ccccc3)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H28N2O17P2/c24-7-11-13(25)15(27)17(29)20(38-11)39-42(34,35)40-41(32,33)36-8-12-14(26)16(28)19(37-12)23-6-10(18(30)22-21(23)31)9-4-2-1-3-5-9/h1-6,11-17,19-20,24-29H,7-8H2,(H,32,33)(H,34,35)(H,22,30,31)/t11-,12-,13+,14-,15+,16-,17-,19-,20-/m1/s1
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7.60E+4n/an/an/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Inhibition of alpha-1,3-GalT in bovine after 15 mins by Dixon plot analysis


J Med Chem 55: 2015-24 (2012)


Article DOI: 10.1021/jm201154p
BindingDB Entry DOI: 10.7270/Q28W3FCH
More data for this
Ligand-Target Pair
N-acetyllactosaminide alpha-1,3-galactosyltransferase


(Bos taurus)
BDBM50389787
PNG
(CHEMBL2070376)
Show SMILES OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(-c3ccco3)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H26N2O18P2/c22-5-9-11(23)13(25)15(27)18(37-9)38-41(32,33)39-40(30,31)35-6-10-12(24)14(26)17(36-10)21-4-7(8-2-1-3-34-8)16(28)20-19(21)29/h1-4,9-15,17-18,22-27H,5-6H2,(H,30,31)(H,32,33)(H,20,28,29)/t9-,10-,11+,12-,13+,14-,15-,17-,18-/m1/s1
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9.00E+4n/an/an/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Inhibition of alpha-1,3-GalT in bovine after 15 mins by Dixon plot analysis


J Med Chem 55: 2015-24 (2012)


Article DOI: 10.1021/jm201154p
BindingDB Entry DOI: 10.7270/Q28W3FCH
More data for this
Ligand-Target Pair
N-acetyllactosaminide alpha-1,3-galactosyltransferase


(Sus scrofa)
BDBM50072690
PNG
(CHEMBL326048 | N-[5-(4-Amino-3,5-dihydroxy-6-hydro...)
Show SMILES COC1OC(CO)C(OC2OC(CO)C(O)C(N)C2O)C(O)C1NC(C)=O
Show InChI InChI=1S/C15H28N2O10/c1-5(20)17-9-12(23)13(7(4-19)26-14(9)24-2)27-15-11(22)8(16)10(21)6(3-18)25-15/h6-15,18-19,21-23H,3-4,16H2,1-2H3,(H,17,20)
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1.04E+5n/an/an/an/an/an/an/an/a



Scripps Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition porcine alpha -1,3 -galactosyl transferase (alpha-1,3-GalT) at 0.2 mM concentration


Bioorg Med Chem Lett 8: 3359-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00618-0
BindingDB Entry DOI: 10.7270/Q2GT5MB2
More data for this
Ligand-Target Pair
N-acetyllactosaminide alpha-1,3-galactosyltransferase


(Mus musculus)
BDBM50118213
PNG
(5'-UTP | CHEMBL336296 | H4utp | UTP | uridine 5'-(...)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
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Article
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1.28E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Kinetic constant for galactosyltransferase inhibition was determined


J Med Chem 30: 1383-91 (1987)


Article DOI: 10.1021/jm00391a020
BindingDB Entry DOI: 10.7270/Q2HX1D8H
More data for this
Ligand-Target Pair
N-acetyllactosaminide alpha-1,3-galactosyltransferase


(Mus musculus)
BDBM50367549
PNG
(CHEMBL604428)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)P(O)(=O)OP(O)(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C15H24N2O16P2/c18-3-5-8(20)10(22)12(24)14(32-5)34(26,27)33-35(28,29)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13?,14?/m1/s1
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1.65E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Kinetic constant for galactosyltransferase inhibition was determined


J Med Chem 30: 1383-91 (1987)


Article DOI: 10.1021/jm00391a020
BindingDB Entry DOI: 10.7270/Q2HX1D8H
More data for this
Ligand-Target Pair