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PubMed code 18617397

Compile data set for download or QSAR
Found 21 hits of 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
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263148
PNG
(CHEMBL476578 | N-((R)-1-(4-(5-fluoro-4-(1-isopropy...)
Show SMILES CC(C)n1c(C)ncc1-c1nc(Nc2ccc(cc2)N2CC[C@H](C2)NC(C)=O)ncc1F
Show InChI InChI=1S/C23H28FN7O/c1-14(2)31-15(3)25-12-21(31)22-20(24)11-26-23(29-22)28-17-5-7-19(8-6-17)30-10-9-18(13-30)27-16(4)32/h5-8,11-12,14,18H,9-10,13H2,1-4H3,(H,27,32)(H,26,28,29)/t18-/m1/s1
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n/an/a>0.300n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263147
PNG
(CHEMBL476577 | N-(1-(4-(5-fluoro-4-(1-isopropyl-2-...)
Show SMILES CC(C)n1c(C)ncc1-c1nc(Nc2ccc(cc2)N2CC(C2)NC(C)=O)ncc1F
Show InChI InChI=1S/C22H26FN7O/c1-13(2)30-14(3)24-10-20(30)21-19(23)9-25-22(28-21)27-16-5-7-18(8-6-16)29-11-17(12-29)26-15(4)31/h5-10,13,17H,11-12H2,1-4H3,(H,26,31)(H,25,27,28)
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n/an/a 0.5n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263026
PNG
(CHEMBL478407 | N-(4-fluorophenyl)-4-(1-isopropyl-2...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(F)cc2)n1
Show InChI InChI=1S/C17H18FN5/c1-11(2)23-12(3)20-10-16(23)15-8-9-19-17(22-15)21-14-6-4-13(18)5-7-14/h4-11H,1-3H3,(H,19,21,22)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263068
PNG
(CHEMBL477785 | N-(4-(4-(2-(dimethylamino)ethylsulf...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N2CCN(CC2)S(=O)(=O)CCN(C)C)n1
Show InChI InChI=1S/C25H36N8O2S/c1-19(2)33-20(3)27-18-24(33)23-10-11-26-25(29-23)28-21-6-8-22(9-7-21)31-12-14-32(15-13-31)36(34,35)17-16-30(4)5/h6-11,18-19H,12-17H2,1-5H3,(H,26,28,29)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263112
PNG
(1-(4-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imida...)
Show SMILES CC(C)n1c(C)ncc1-c1nc(Nc2ccc(cc2)N2CCN(CC2)C(=O)CO)ncc1F
Show InChI InChI=1S/C23H28FN7O2/c1-15(2)31-16(3)25-13-20(31)22-19(24)12-26-23(28-22)27-17-4-6-18(7-5-17)29-8-10-30(11-9-29)21(33)14-32/h4-7,12-13,15,32H,8-11,14H2,1-3H3,(H,26,27,28)
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263146
PNG
(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)...)
Show SMILES CC(C)n1c(C)ncc1-c1nc(Nc2ccc(cc2)N2CCOCC2)ncc1F
Show InChI InChI=1S/C21H25FN6O/c1-14(2)28-15(3)23-13-19(28)20-18(22)12-24-21(26-20)25-16-4-6-17(7-5-16)27-8-10-29-11-9-27/h4-7,12-14H,8-11H2,1-3H3,(H,24,25,26)
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50262981
PNG
(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-met...)
Show SMILES COc1ccc(Nc2nccc(n2)-c2cnc(C)n2C(C)C)cc1
Show InChI InChI=1S/C18H21N5O/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(24-4)8-6-14/h5-12H,1-4H3,(H,19,21,22)
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263113
PNG
(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-mor...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C21H26N6O/c1-15(2)27-16(3)23-14-20(27)19-8-9-22-21(25-19)24-17-4-6-18(7-5-17)26-10-12-28-13-11-26/h4-9,14-15H,10-13H2,1-3H3,(H,22,24,25)
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263110
PNG
(2-(dimethylamino)-1-(4-(4-(4-(1-isopropyl-2-methyl...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N2CCN(CC2)C(=O)CN(C)C)n1
Show InChI InChI=1S/C25H34N8O/c1-18(2)33-19(3)27-16-23(33)22-10-11-26-25(29-22)28-20-6-8-21(9-7-20)31-12-14-32(15-13-31)24(34)17-30(4)5/h6-11,16,18H,12-15,17H2,1-5H3,(H,26,28,29)
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n/an/a 16n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263071
PNG
((2S)-2-hydroxy-1-(4-(4-(4-(1-isopropyl-2-methyl-1H...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N2CCN(CC2)C(=O)[C@H](C)O)n1
Show InChI InChI=1S/C24H31N7O2/c1-16(2)31-18(4)26-15-22(31)21-9-10-25-24(28-21)27-19-5-7-20(8-6-19)29-11-13-30(14-12-29)23(33)17(3)32/h5-10,15-17,32H,11-14H2,1-4H3,(H,25,27,28)/t17-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263070
PNG
(2-hydroxy-1-(4-(4-(4-(1-isopropyl-2-methyl-1H-imid...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N2CCN(CC2)C(=O)CO)n1
Show InChI InChI=1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)
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n/an/a 17n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50262980
PNG
(CHEMBL476518 | N1-(4-(1-isopropyl-2-methyl-1H-imid...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N(C)C)n1
Show InChI InChI=1S/C19H24N6/c1-13(2)25-14(3)21-12-18(25)17-10-11-20-19(23-17)22-15-6-8-16(9-7-15)24(4)5/h6-13H,1-5H3,(H,20,22,23)
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n/an/a 24n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263149
PNG
((2S)-1-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imi...)
Show SMILES CC(C)n1c(C)ncc1-c1nc(Nc2ccc(cc2)N2CCC[C@H]2C(=O)N(C)C)ncc1F
Show InChI InChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-14-21(32)22-19(25)13-27-24(29-22)28-17-8-10-18(11-9-17)31-12-6-7-20(31)23(33)30(4)5/h8-11,13-15,20H,6-7,12H2,1-5H3,(H,27,28,29)/t20-/m0/s1
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n/an/a 46n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50263029
PNG
(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(4-...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N2CCN(CC2)S(C)(=O)=O)n1
Show InChI InChI=1S/C22H29N7O2S/c1-16(2)29-17(3)24-15-21(29)20-9-10-23-22(26-20)25-18-5-7-19(8-6-18)27-11-13-28(14-12-27)32(4,30)31/h5-10,15-16H,11-14H2,1-4H3,(H,23,25,26)
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n/an/a 5.50E+3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50263069
PNG
(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(4-...)
Show SMILES COCCS(=O)(=O)N1CCN(CC1)c1ccc(Nc2nccc(n2)-c2cnc(C)n2C(C)C)cc1
Show InChI InChI=1S/C24H33N7O3S/c1-18(2)31-19(3)26-17-23(31)22-9-10-25-24(28-22)27-20-5-7-21(8-6-20)29-11-13-30(14-12-29)35(32,33)16-15-34-4/h5-10,17-18H,11-16H2,1-4H3,(H,25,27,28)
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n/an/a 8.40E+3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50263146
PNG
(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)...)
Show SMILES CC(C)n1c(C)ncc1-c1nc(Nc2ccc(cc2)N2CCOCC2)ncc1F
Show InChI InChI=1S/C21H25FN6O/c1-14(2)28-15(3)23-13-19(28)20-18(22)12-24-21(26-20)25-16-4-6-17(7-5-16)27-8-10-29-11-9-27/h4-7,12-14H,8-11H2,1-3H3,(H,24,25,26)
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n/an/a 1.10E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50263112
PNG
(1-(4-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imida...)
Show SMILES CC(C)n1c(C)ncc1-c1nc(Nc2ccc(cc2)N2CCN(CC2)C(=O)CO)ncc1F
Show InChI InChI=1S/C23H28FN7O2/c1-15(2)31-16(3)25-13-20(31)22-19(24)12-26-23(28-22)27-17-4-6-18(7-5-17)29-8-10-30(11-9-29)21(33)14-32/h4-7,12-13,15,32H,8-11,14H2,1-3H3,(H,26,27,28)
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n/an/a 1.80E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50263068
PNG
(CHEMBL477785 | N-(4-(4-(2-(dimethylamino)ethylsulf...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N2CCN(CC2)S(=O)(=O)CCN(C)C)n1
Show InChI InChI=1S/C25H36N8O2S/c1-19(2)33-20(3)27-18-24(33)23-10-11-26-25(29-23)28-21-6-8-22(9-7-21)31-12-14-32(15-13-31)36(34,35)17-16-30(4)5/h6-11,18-19H,12-17H2,1-5H3,(H,26,28,29)
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n/an/a 1.80E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50263071
PNG
((2S)-2-hydroxy-1-(4-(4-(4-(1-isopropyl-2-methyl-1H...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N2CCN(CC2)C(=O)[C@H](C)O)n1
Show InChI InChI=1S/C24H31N7O2/c1-16(2)31-18(4)26-15-22(31)21-9-10-25-24(28-21)27-19-5-7-20(8-6-19)29-11-13-30(14-12-29)23(33)17(3)32/h5-10,15-17,32H,11-14H2,1-4H3,(H,25,27,28)/t17-/m0/s1
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n/an/a>2.40E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50263070
PNG
(2-hydroxy-1-(4-(4-(4-(1-isopropyl-2-methyl-1H-imid...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N2CCN(CC2)C(=O)CO)n1
Show InChI InChI=1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)
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n/an/a>2.40E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50263110
PNG
(2-(dimethylamino)-1-(4-(4-(4-(1-isopropyl-2-methyl...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N2CCN(CC2)C(=O)CN(C)C)n1
Show InChI InChI=1S/C25H34N8O/c1-18(2)33-19(3)27-16-23(33)22-10-11-26-25(29-22)28-20-6-8-21(9-7-20)31-12-14-32(15-13-31)24(34)17-30(4)5/h6-11,16,18H,12-15,17H2,1-5H3,(H,26,28,29)
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n/an/a>3.20E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%