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14 molecules are shown

Compile data set for download or QSAR
Wt: 367.3
BDBM26442
Wt: 395.4
BDBM26443
Wt: 409.4
BDBM26444
Wt: 423.4
BDBM26445
Wt: 437.5
BDBM26446
Wt: 411.3
BDBM26448
Wt: 439.4
BDBM26449
Wt: 421.4
BDBM26450
Wt: 471.5
BDBM26452
Wt: 437.5
BDBM26459
Wt: 409.4
BDBM26460
Wt: 423.4
BDBM26463
Wt: 409.4
BDBM26464
Wt: 409.4
BDBM26466

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 26442,26443,26444,26445,26446,26448,26449,26450,26452,26459,26460,26463,26464,26466   
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
MurD


(Escherichia coli (strain K12))
BDBM26442
PNG
((2R)-2-[(6-methoxynaphthalene-2-)sulfonamido]penta...)
Show SMILES COc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C16H17NO7S/c1-24-12-4-2-11-9-13(5-3-10(11)8-12)25(22,23)17-14(16(20)21)6-7-15(18)19/h2-5,8-9,14,17H,6-7H2,1H3,(H,18,19)(H,20,21)/t14-/m1/s1
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n/an/a 5.90E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MurD


(Escherichia coli (strain K12))
BDBM26444
PNG
((2R)-2-[(6-butoxynaphthalene-2-)sulfonamido]pentan...)
Show SMILES CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1
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n/an/an/a 1.20E+5n/an/an/an/an/a



Slovenia National Institute of Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to 6x His-tagged and 15N/13C-labeled Escherichia coli MurD ligase measured at NMR signal 123 by 1H/13C-HSQC 2D NMR spectroscopy


Eur J Med Chem 83: 92-101 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.021
BindingDB Entry DOI: 10.7270/Q25D8TDN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MurD


(Escherichia coli (strain K12))
BDBM26444
PNG
((2R)-2-[(6-butoxynaphthalene-2-)sulfonamido]pentan...)
Show SMILES CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1
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n/an/a 2.80E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MurD


(Escherichia coli (strain K12))
BDBM26445
PNG
((2R)-2-{[6-(pentyloxy)naphthalene-2-]sulfonamido}p...)
Show SMILES CCCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H25NO7S/c1-2-3-4-11-28-16-7-5-15-13-17(8-6-14(15)12-16)29(26,27)21-18(20(24)25)9-10-19(22)23/h5-8,12-13,18,21H,2-4,9-11H2,1H3,(H,22,23)(H,24,25)/t18-/m1/s1
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n/an/a 1.70E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MurD


(Escherichia coli (strain K12))
BDBM26446
PNG
((2R)-2-{[6-(hexyloxy)naphthalene-2-]sulfonamido}pe...)
Show SMILES CCCCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H27NO7S/c1-2-3-4-5-12-29-17-8-6-16-14-18(9-7-15(16)13-17)30(27,28)22-19(21(25)26)10-11-20(23)24/h6-9,13-14,19,22H,2-5,10-12H2,1H3,(H,23,24)(H,25,26)/t19-/m1/s1
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n/an/a 1.76E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MurD


(Escherichia coli (strain K12))
BDBM26448
PNG
((2R)-2-{[6-(carboxymethoxy)naphthalene-2-]sulfonam...)
Show SMILES OC(=O)CC[C@@H](NS(=O)(=O)c1ccc2cc(OCC(O)=O)ccc2c1)C(O)=O
Show InChI InChI=1S/C17H17NO9S/c19-15(20)6-5-14(17(23)24)18-28(25,26)13-4-2-10-7-12(27-9-16(21)22)3-1-11(10)8-13/h1-4,7-8,14,18H,5-6,9H2,(H,19,20)(H,21,22)(H,23,24)/t14-/m1/s1
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n/an/a 6.30E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MurD


(Escherichia coli (strain K12))
BDBM26449
PNG
((2R)-2-{[6-(3-carboxypropoxy)naphthalene-2-]sulfon...)
Show SMILES OC(=O)CCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C19H21NO9S/c21-17(22)2-1-9-29-14-5-3-13-11-15(6-4-12(13)10-14)30(27,28)20-16(19(25)26)7-8-18(23)24/h3-6,10-11,16,20H,1-2,7-9H2,(H,21,22)(H,23,24)(H,25,26)/t16-/m1/s1
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n/an/a>1.00E+6n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MurD


(Escherichia coli (strain K12))
BDBM26450
PNG
((2R)-2-{[6-(cyclopentyloxy)naphthalene-2-]sulfonam...)
Show SMILES OC(=O)CC[C@@H](NS(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(O)=O
Show InChI InChI=1S/C20H23NO7S/c22-19(23)10-9-18(20(24)25)21-29(26,27)17-8-6-13-11-16(7-5-14(13)12-17)28-15-3-1-2-4-15/h5-8,11-12,15,18,21H,1-4,9-10H2,(H,22,23)(H,24,25)/t18-/m1/s1
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n/an/a 4.00E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MurD


(Escherichia coli (strain K12))
BDBM26452
PNG
((2R)-2-{[6-(3-phenylpropoxy)naphthalene-2-]sulfona...)
Show SMILES OC(=O)CC[C@@H](NS(=O)(=O)c1ccc2cc(OCCCc3ccccc3)ccc2c1)C(O)=O
Show InChI InChI=1S/C24H25NO7S/c26-23(27)13-12-22(24(28)29)25-33(30,31)21-11-9-18-15-20(10-8-19(18)16-21)32-14-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,15-16,22,25H,4,7,12-14H2,(H,26,27)(H,28,29)/t22-/m1/s1
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n/an/a 1.32E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MurD


(Escherichia coli (strain K12))
BDBM26459
PNG
(1,5-dimethyl (2R)-2-[(6-butoxynaphthalene-2-)sulfo...)
Show SMILES CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(=O)OC)C(=O)OC
Show InChI InChI=1S/C21H27NO7S/c1-4-5-12-29-17-8-6-16-14-18(9-7-15(16)13-17)30(25,26)22-19(21(24)28-3)10-11-20(23)27-2/h6-9,13-14,19,22H,4-5,10-12H2,1-3H3/t19-/m1/s1
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n/an/a>2.00E+6n/an/an/an/an/an/a



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MurD


(Escherichia coli (strain K12))
BDBM26460
PNG
((2S)-2-[(6-butoxynaphthalene-2-)sulfonamido]pentan...)
Show SMILES CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1
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n/an/a 7.10E+5n/an/an/an/an/an/a



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MurD


(Escherichia coli (strain K12))
BDBM26463
PNG
((2R)-2-[(6-butoxynaphthalene-2-)(methyl)sulfonamid...)
Show SMILES CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N(C)[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H25NO7S/c1-3-4-11-28-16-7-5-15-13-17(8-6-14(15)12-16)29(26,27)21(2)18(20(24)25)9-10-19(22)23/h5-8,12-13,18H,3-4,9-11H2,1-2H3,(H,22,23)(H,24,25)/t18-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MurD


(Escherichia coli (strain K12))
BDBM26464
PNG
((2R)-2-[(7-butoxynaphthalene-2-)sulfonamido]pentan...)
Show SMILES CCCCOc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C19H23NO7S/c1-2-3-10-27-15-6-4-13-5-7-16(12-14(13)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1
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n/an/a 1.80E+5n/an/an/an/an/an/a



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MurD


(Escherichia coli (strain K12))
BDBM26466
PNG
((2R)-2-[(4-butoxynaphthalene-1-)sulfonamido]pentan...)
Show SMILES CCCCOc1ccc(c2ccccc12)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C19H23NO7S/c1-2-3-12-27-16-9-10-17(14-7-5-4-6-13(14)16)28(25,26)20-15(19(23)24)8-11-18(21)22/h4-7,9-10,15,20H,2-3,8,11-12H2,1H3,(H,21,22)(H,23,24)/t15-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MurD


(Escherichia coli (strain K12))
BDBM26444
PNG
((2R)-2-[(6-butoxynaphthalene-2-)sulfonamido]pentan...)
Show SMILES CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1
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n/an/a 2.80E+5n/an/an/an/an/an/a



University of Ljubljana, A?kerceva 7, 1000 Ljubljana, Slovenia





Bioorg Chem 55: 2-15 (2014)


Article DOI: 10.1016/j.bioorg.2014.03.008
BindingDB Entry DOI: 10.7270/Q2ZG6QWR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MurD


(Escherichia coli (strain K12))
BDBM26460
PNG
((2S)-2-[(6-butoxynaphthalene-2-)sulfonamido]pentan...)
Show SMILES CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1
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n/an/a 7.10E+5n/an/an/an/an/an/a



University of Ljubljana, A?kerceva 7, 1000 Ljubljana, Slovenia





Bioorg Chem 55: 2-15 (2014)


Article DOI: 10.1016/j.bioorg.2014.03.008
BindingDB Entry DOI: 10.7270/Q2ZG6QWR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MurD


(Escherichia coli (strain K12))
BDBM26444
PNG
((2R)-2-[(6-butoxynaphthalene-2-)sulfonamido]pentan...)
Show SMILES CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1
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n/an/an/a 2.10E+5n/an/an/an/an/a



Slovenia National Institute of Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to 6x His-tagged and 15N/13C-labeled Escherichia coli MurD ligase measured at NMR signal 4 by 1H/13C-HSQC 2D NMR spectroscopy


Eur J Med Chem 83: 92-101 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.021
BindingDB Entry DOI: 10.7270/Q25D8TDN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MurD


(Escherichia coli (strain K12))
BDBM26443
PNG
((2R)-2-[(6-propoxynaphthalene-2-)sulfonamido]penta...)
Show SMILES CCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C18H21NO7S/c1-2-9-26-14-5-3-13-11-15(6-4-12(13)10-14)27(24,25)19-16(18(22)23)7-8-17(20)21/h3-6,10-11,16,19H,2,7-9H2,1H3,(H,20,21)(H,22,23)/t16-/m1/s1
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Article
PubMed
n/an/a 3.05E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)