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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 953   
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
Glycogen synthase kinase-3 beta


(Rattus norvegicus (rat))
BDBM7492
PNG
(3-[(2Z,3E)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2...)
Show SMILES Ic1ccc2NC(=O)C(c2c1)c1[nH]c2ccccc2c1N=O
Show InChI InChI=1S/C16H10IN3O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)15-14(20-22)9-3-1-2-4-11(9)18-15/h1-7,13,18H,(H,19,21)
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PubMed
n/an/a 9n/an/an/an/a7.530



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Rattus norvegicus (rat))
BDBM7491
PNG
((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...)
Show SMILES NC1=NC(=O)C(N1)=C1CCNC(=O)c2[nH]c(Br)cc12 |w:7.19,t:1|
Show InChI InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)
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PubMed
n/an/a 10n/an/an/an/a7.530



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Rattus norvegicus (rat))
BDBM7497
PNG
(1-Azakenpaullone | 14-bromo-3,8,18-triazatetracycl...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4cccnc-34)c2c1
Show InChI InChI=1S/C15H10BrN3O/c16-8-3-4-11-9(6-8)10-7-13(20)18-12-2-1-5-17-15(12)14(10)19-11/h1-6,19H,7H2,(H,18,20)
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PubMed
n/an/a 18n/an/an/an/a7.530



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1 [99-307]


(Homo sapiens (Human))
BDBM7492
PNG
(3-[(2Z,3E)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2...)
Show SMILES Ic1ccc2NC(=O)C(c2c1)c1[nH]c2ccccc2c1N=O
Show InChI InChI=1S/C16H10IN3O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)15-14(20-22)9-3-1-2-4-11(9)18-15/h1-7,13,18H,(H,19,21)
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n/an/a 20n/an/an/an/a7.230



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM7491
PNG
((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...)
Show SMILES NC1=NC(=O)C(N1)=C1CCNC(=O)c2[nH]c(Br)cc12 |w:7.19,t:1|
Show InChI InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)
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PubMed
n/an/a 22n/an/an/an/a7.230



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Rattus norvegicus (rat))
BDBM7266
PNG
(14-bromo-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)
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PubMed
n/an/a 23n/an/an/an/a7.530



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM7492
PNG
(3-[(2Z,3E)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2...)
Show SMILES Ic1ccc2NC(=O)C(c2c1)c1[nH]c2ccccc2c1N=O
Show InChI InChI=1S/C16H10IN3O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)15-14(20-22)9-3-1-2-4-11(9)18-15/h1-7,13,18H,(H,19,21)
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PubMed
n/an/a 25n/an/an/an/a7.230



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1 [99-307]


(Homo sapiens (Human))
BDBM7491
PNG
((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...)
Show SMILES NC1=NC(=O)C(N1)=C1CCNC(=O)c2[nH]c(Br)cc12 |w:7.19,t:1|
Show InChI InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)
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PubMed
n/an/a 28n/an/an/an/a7.230



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Rattus norvegicus (rat))
BDBM7336
PNG
(13-bromo-3-thia-7,17-diazatetracyclo[8.7.0.0^{2,6}...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4ccsc-34)c2c1
Show InChI InChI=1S/C14H9BrN2OS/c15-7-1-2-10-8(5-7)9-6-12(18)16-11-3-4-19-14(11)13(9)17-10/h1-5,17H,6H2,(H,16,18)
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PubMed
n/an/a 120n/an/an/an/a7.530



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM7266
PNG
(14-bromo-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)
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PubMed
n/an/a 400n/an/an/an/a7.230



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM7336
PNG
(13-bromo-3-thia-7,17-diazatetracyclo[8.7.0.0^{2,6}...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4ccsc-34)c2c1
Show InChI InChI=1S/C14H9BrN2OS/c15-7-1-2-10-8(5-7)9-6-12(18)16-11-3-4-19-14(11)13(9)17-10/h1-5,17H,6H2,(H,16,18)
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PubMed
n/an/a 600n/an/an/an/a7.230



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Rattus norvegicus (rat))
BDBM7370
PNG
(6-(4-chlorophenyl)-7-(propan-2-yl)-5H-pyrrolo[2,3-...)
Show SMILES CC(C)c1c([nH]c2nccnc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClN3/c1-9(2)12-13(10-3-5-11(16)6-4-10)19-15-14(12)17-7-8-18-15/h3-9H,1-2H3,(H,18,19)
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n/an/a 750n/an/an/an/a7.530



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM7370
PNG
(6-(4-chlorophenyl)-7-(propan-2-yl)-5H-pyrrolo[2,3-...)
Show SMILES CC(C)c1c([nH]c2nccnc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClN3/c1-9(2)12-13(10-3-5-11(16)6-4-10)19-15-14(12)17-7-8-18-15/h3-9H,1-2H3,(H,18,19)
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PubMed
n/an/a 850n/an/an/an/a7.230



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1 [99-307]


(Homo sapiens (Human))
BDBM7266
PNG
(14-bromo-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)
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PubMed
n/an/a 850n/an/an/an/a7.230



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM7497
PNG
(1-Azakenpaullone | 14-bromo-3,8,18-triazatetracycl...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4cccnc-34)c2c1
Show InChI InChI=1S/C15H10BrN3O/c16-8-3-4-11-9(6-8)10-7-13(20)18-12-2-1-5-17-15(12)14(10)19-11/h1-6,19H,7H2,(H,18,20)
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n/an/a 2.00E+3n/an/an/an/a7.230



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1 [99-307]


(Homo sapiens (Human))
BDBM7336
PNG
(13-bromo-3-thia-7,17-diazatetracyclo[8.7.0.0^{2,6}...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4ccsc-34)c2c1
Show InChI InChI=1S/C14H9BrN2OS/c15-7-1-2-10-8(5-7)9-6-12(18)16-11-3-4-19-14(11)13(9)17-10/h1-5,17H,6H2,(H,16,18)
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n/an/a 4.00E+3n/an/an/an/a7.230



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1 [99-307]


(Homo sapiens (Human))
BDBM7497
PNG
(1-Azakenpaullone | 14-bromo-3,8,18-triazatetracycl...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4cccnc-34)c2c1
Show InChI InChI=1S/C15H10BrN3O/c16-8-3-4-11-9(6-8)10-7-13(20)18-12-2-1-5-17-15(12)14(10)19-11/h1-6,19H,7H2,(H,18,20)
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PubMed
n/an/a 4.20E+3n/an/an/an/a7.230



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Rattus norvegicus (rat))
BDBM7496
PNG
(14-bromo-6,8,18-triazatetracyclo[9.7.0.0^{2,7}.0^{...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4ncccc-34)c2c1
Show InChI InChI=1S/C15H10BrN3O/c16-8-3-4-12-10(6-8)11-7-13(20)19-15-9(14(11)18-12)2-1-5-17-15/h1-6,18H,7H2,(H,17,19,20)
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PubMed
n/an/a 6.00E+3n/an/an/an/a7.530



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM7496
PNG
(14-bromo-6,8,18-triazatetracyclo[9.7.0.0^{2,7}.0^{...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4ncccc-34)c2c1
Show InChI InChI=1S/C15H10BrN3O/c16-8-3-4-12-10(6-8)11-7-13(20)19-15-9(14(11)18-12)2-1-5-17-15/h1-6,18H,7H2,(H,17,19,20)
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PubMed
n/an/a 8.40E+3n/an/an/an/a7.230



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1 [99-307]


(Homo sapiens (Human))
BDBM7496
PNG
(14-bromo-6,8,18-triazatetracyclo[9.7.0.0^{2,7}.0^{...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4ncccc-34)c2c1
Show InChI InChI=1S/C15H10BrN3O/c16-8-3-4-12-10(6-8)11-7-13(20)19-15-9(14(11)18-12)2-1-5-17-15/h1-6,18H,7H2,(H,17,19,20)
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Article
PubMed
n/an/a 1.20E+4n/an/an/an/a7.230



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1 [99-307]


(Homo sapiens (Human))
BDBM7370
PNG
(6-(4-chlorophenyl)-7-(propan-2-yl)-5H-pyrrolo[2,3-...)
Show SMILES CC(C)c1c([nH]c2nccnc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClN3/c1-9(2)12-13(10-3-5-11(16)6-4-10)19-15-14(12)17-7-8-18-15/h3-9H,1-2H3,(H,18,19)
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Article
PubMed
n/an/a 1.30E+4n/an/an/an/a7.230



Technische Universitat Braunschweig



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem Lett 14: 413-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.062
BindingDB Entry DOI: 10.7270/Q2BR8QDD
More data for this
Ligand-Target Pair