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PubMed code 19995674

Compile data set for download or QSAR
Found 17 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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300171
PNG
(CHEMBL572692 | N-[(1S,2S,4R)-1-(3,5-difluoro-pheno...)
Show SMILES CO[C@@H](COCc1ccc(OC)cc1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C39H45F2N3O9S/c1-25(27-9-7-6-8-10-27)42-38(46)28-15-29(17-32(16-28)44(2)54(5,48)49)39(47)43-36(24-53-34-19-30(40)18-31(41)20-34)37(45)21-35(51-4)23-52-22-26-11-13-33(50-3)14-12-26/h6-20,25,35-37,45H,21-24H2,1-5H3,(H,42,46)(H,43,47)/t25-,35-,36+,37+/m1/s1
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n/an/a 0.140n/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Eur J Med Chem 45: 542-54 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.041
BindingDB Entry DOI: 10.7270/Q2VM4C9P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300172
PNG
(CHEMBL572773 | N-[(1S,2S,4R)-5-benzyloxy-1-(3,5-di...)
Show SMILES CO[C@@H](COCc1ccccc1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C38H43F2N3O8S/c1-25(27-13-9-6-10-14-27)41-37(45)28-15-29(17-32(16-28)43(2)52(4,47)48)38(46)42-35(24-51-33-19-30(39)18-31(40)20-33)36(44)21-34(49-3)23-50-22-26-11-7-5-8-12-26/h5-20,25,34-36,44H,21-24H2,1-4H3,(H,41,45)(H,42,46)/t25-,34-,35+,36+/m1/s1
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n/an/a 0.240n/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Eur J Med Chem 45: 542-54 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.041
BindingDB Entry DOI: 10.7270/Q2VM4C9P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300187
PNG
(CHEMBL573106 | N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PR...)
Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C43H51F2N5O9S/c1-26(2)39(43(55)46-24-28-13-9-7-10-14-28)49-42(54)38(58-5)23-37(51)36(25-59-35-21-32(44)20-33(45)22-35)48-41(53)31-17-30(18-34(19-31)50(4)60(6,56)57)40(52)47-27(3)29-15-11-8-12-16-29/h7-22,26-27,36-39,51H,23-25H2,1-6H3,(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t27-,36+,37+,38-,39+/m1/s1
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n/an/a 0.320n/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Eur J Med Chem 45: 542-54 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.041
BindingDB Entry DOI: 10.7270/Q2VM4C9P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300173
PNG
(CHEMBL572772 | N-[(1S,2S,4R)-1-(3,5-difluoro-pheno...)
Show SMILES CO[C@@H](COC(C)C)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C34H43F2N3O8S/c1-21(2)46-19-30(45-5)18-32(40)31(20-47-29-16-26(35)15-27(36)17-29)38-34(42)25-12-24(13-28(14-25)39(4)48(6,43)44)33(41)37-22(3)23-10-8-7-9-11-23/h7-17,21-22,30-32,40H,18-20H2,1-6H3,(H,37,41)(H,38,42)/t22-,30-,31+,32+/m1/s1
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n/an/a 0.480n/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Eur J Med Chem 45: 542-54 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.041
BindingDB Entry DOI: 10.7270/Q2VM4C9P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300175
PNG
(CHEMBL583703 | N-[(1S,2S,4R)-1-(3,5-difluoro-pheno...)
Show SMILES CO[C@@H](CNc1ccc(F)cc1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C37H41F3N4O7S/c1-23(24-8-6-5-7-9-24)42-36(46)25-14-26(16-31(15-25)44(2)52(4,48)49)37(47)43-34(22-51-32-18-28(39)17-29(40)19-32)35(45)20-33(50-3)21-41-30-12-10-27(38)11-13-30/h5-19,23,33-35,41,45H,20-22H2,1-4H3,(H,42,46)(H,43,47)/t23-,33-,34+,35+/m1/s1
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Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Eur J Med Chem 45: 542-54 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.041
BindingDB Entry DOI: 10.7270/Q2VM4C9P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300176
PNG
(2-Ethyl-6-methyl-7,7-dioxo-6,7,8,9-tetrahydro-7lam...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3ccc(C(=O)N[C@@H](COc4cc(F)cc(F)c4)[C@@H](O)C[C@H](COCc4ccc(OC)cc4)OC)c1c23
Show InChI InChI=1S/C35H41F2N3O8S/c1-5-23-18-40-12-13-49(43,44)39(2)31-11-10-29(33(23)34(31)40)35(42)38-30(21-48-27-15-24(36)14-25(37)16-27)32(41)17-28(46-4)20-47-19-22-6-8-26(45-3)9-7-22/h6-11,14-16,18,28,30,32,41H,5,12-13,17,19-21H2,1-4H3,(H,38,42)/t28-,30+,32+/m1/s1
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Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Eur J Med Chem 45: 542-54 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.041
BindingDB Entry DOI: 10.7270/Q2VM4C9P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300174
PNG
(CHEMBL583699 | N-[1S-(3,5-difluoro-phenoxymethyl)-...)
Show SMILES CO[C@@H](CNc1ccccc1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C37H42F2N4O7S/c1-24(25-11-7-5-8-12-25)41-36(45)26-15-27(17-31(16-26)43(2)51(4,47)48)37(46)42-34(23-50-32-19-28(38)18-29(39)20-32)35(44)21-33(49-3)22-40-30-13-9-6-10-14-30/h5-20,24,33-35,40,44H,21-23H2,1-4H3,(H,41,45)(H,42,46)/t24-,33-,34+,35+/m1/s1
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Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Eur J Med Chem 45: 542-54 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.041
BindingDB Entry DOI: 10.7270/Q2VM4C9P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300177
PNG
(CHEMBL583303 | N-[1S-(3,5-difluoro-phenoxymethyl)-...)
Show SMILES CO[C@@H](COCc1ccc(OC)cc1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(nc(c1)N(C)S(C)(=O)=O)N(C)C[C@H]1C[C@@H]1C
Show InChI InChI=1S/C35H46F2N4O8S/c1-22-11-25(22)18-40(2)33-12-24(13-34(39-33)41(3)50(6,44)45)35(43)38-31(21-49-29-15-26(36)14-27(37)16-29)32(42)17-30(47-5)20-48-19-23-7-9-28(46-4)10-8-23/h7-10,12-16,22,25,30-32,42H,11,17-21H2,1-6H3,(H,38,43)/t22-,25+,30+,31-,32-/m0/s1
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Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Eur J Med Chem 45: 542-54 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.041
BindingDB Entry DOI: 10.7270/Q2VM4C9P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300178
PNG
(CHEMBL583697 | N-[(1S,2S,4R)-5-cyclopropylmethoxy-...)
Show SMILES CO[C@@H](COCC1CC1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C35H43F2N3O8S/c1-22(24-8-6-5-7-9-24)38-34(42)25-12-26(14-29(13-25)40(2)49(4,44)45)35(43)39-32(21-48-30-16-27(36)15-28(37)17-30)33(41)18-31(46-3)20-47-19-23-10-11-23/h5-9,12-17,22-23,31-33,41H,10-11,18-21H2,1-4H3,(H,38,42)(H,39,43)/t22-,31-,32+,33+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Eur J Med Chem 45: 542-54 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.041
BindingDB Entry DOI: 10.7270/Q2VM4C9P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300179
PNG
(CHEMBL583700 | N-[(1S,2S,4R)-5-allyloxy-1-(3,5-dif...)
Show SMILES CO[C@@H](COCC=C)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C34H41F2N3O8S/c1-6-12-46-20-30(45-4)19-32(40)31(21-47-29-17-26(35)16-27(36)18-29)38-34(42)25-13-24(14-28(15-25)39(3)48(5,43)44)33(41)37-22(2)23-10-8-7-9-11-23/h6-11,13-18,22,30-32,40H,1,12,19-21H2,2-5H3,(H,37,41)(H,38,42)/t22-,30-,31+,32+/m1/s1
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Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Eur J Med Chem 45: 542-54 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.041
BindingDB Entry DOI: 10.7270/Q2VM4C9P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300180
PNG
(CHEMBL573378 | N-[(1S,2S,4R)-1-(3,5-difluoro-pheno...)
Show SMILES CO[C@@H](COc1ccccc1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C37H41F2N3O8S/c1-24(25-11-7-5-8-12-25)40-36(44)26-15-27(17-30(16-26)42(2)51(4,46)47)37(45)41-34(23-50-32-19-28(38)18-29(39)20-32)35(43)21-33(48-3)22-49-31-13-9-6-10-14-31/h5-20,24,33-35,43H,21-23H2,1-4H3,(H,40,44)(H,41,45)/t24-,33-,34+,35+/m1/s1
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n/an/a 6.5n/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Eur J Med Chem 45: 542-54 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.041
BindingDB Entry DOI: 10.7270/Q2VM4C9P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300183
PNG
(CHEMBL583701 | N-[(1S,2S,4R)-1-(3,5-difluoro-pheno...)
Show SMILES CO[C@@H](COCc1ccc(F)cc1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C38H42F3N3O8S/c1-24(26-8-6-5-7-9-26)42-37(46)27-14-28(16-32(15-27)44(2)53(4,48)49)38(47)43-35(23-52-33-18-30(40)17-31(41)19-33)36(45)20-34(50-3)22-51-21-25-10-12-29(39)13-11-25/h5-19,24,34-36,45H,20-23H2,1-4H3,(H,42,46)(H,43,47)/t24-,34-,35+,36+/m1/s1
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Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Eur J Med Chem 45: 542-54 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.041
BindingDB Entry DOI: 10.7270/Q2VM4C9P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300186
PNG
(CHEMBL583302 | N-[5-benzylamino-1S-(3,5-difluoro-p...)
Show SMILES CO[C@@H](CNCc1ccccc1)C[C@@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C38H44F2N4O7S/c1-25(27-13-9-6-10-14-27)42-37(46)28-15-29(17-32(16-28)44(2)52(4,48)49)38(47)43-35(24-51-33-19-30(39)18-31(40)20-33)36(45)21-34(50-3)23-41-22-26-11-7-5-8-12-26/h5-20,25,34-36,41,45H,21-24H2,1-4H3,(H,42,46)(H,43,47)/t25-,34-,35+,36-/m1/s1
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Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Eur J Med Chem 45: 542-54 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.041
BindingDB Entry DOI: 10.7270/Q2VM4C9P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300185
PNG
(CHEMBL583915 | N-[5-benzylamino-1S-(3,5-difluoro-p...)
Show SMILES CO[C@@H](CNCc1ccccc1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C38H44F2N4O7S/c1-25(27-13-9-6-10-14-27)42-37(46)28-15-29(17-32(16-28)44(2)52(4,48)49)38(47)43-35(24-51-33-19-30(39)18-31(40)20-33)36(45)21-34(50-3)23-41-22-26-11-7-5-8-12-26/h5-20,25,34-36,41,45H,21-24H2,1-4H3,(H,42,46)(H,43,47)/t25-,34-,35+,36+/m1/s1
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Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Eur J Med Chem 45: 542-54 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.041
BindingDB Entry DOI: 10.7270/Q2VM4C9P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300184
PNG
(CHEMBL583702 | N-[(1S,2S,4R)-1-(3,5-difluoro-pheno...)
Show SMILES CO[C@@H](COCc1cccc(OC)c1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C39H45F2N3O9S/c1-25(27-11-7-6-8-12-27)42-38(46)28-15-29(17-32(16-28)44(2)54(5,48)49)39(47)43-36(24-53-34-19-30(40)18-31(41)20-34)37(45)21-35(51-4)23-52-22-26-10-9-13-33(14-26)50-3/h6-20,25,35-37,45H,21-24H2,1-5H3,(H,42,46)(H,43,47)/t25-,35-,36+,37+/m1/s1
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n/an/a>10n/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Eur J Med Chem 45: 542-54 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.041
BindingDB Entry DOI: 10.7270/Q2VM4C9P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300181
PNG
(CHEMBL583496 | N-[(1S,2S,4R)-1-(3,5-difluoro-pheno...)
Show SMILES CO[C@@H](CO)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C31H37F2N3O8S/c1-19(20-8-6-5-7-9-20)34-30(39)21-10-22(12-25(11-21)36(2)45(4,41)42)31(40)35-28(29(38)16-27(17-37)43-3)18-44-26-14-23(32)13-24(33)15-26/h5-15,19,27-29,37-38H,16-18H2,1-4H3,(H,34,39)(H,35,40)/t19-,27-,28+,29+/m1/s1
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n/an/a>10n/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Eur J Med Chem 45: 542-54 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.041
BindingDB Entry DOI: 10.7270/Q2VM4C9P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300182
PNG
(CHEMBL572771 | N-[(1S,2S,4R)-1-(3,5-difluoro-pheno...)
Show SMILES COC[C@@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)OC
Show InChI InChI=1S/C32H39F2N3O8S/c1-20(21-9-7-6-8-10-21)35-31(39)22-11-23(13-26(12-22)37(2)46(5,41)42)32(40)36-29(30(38)17-28(44-4)18-43-3)19-45-27-15-24(33)14-25(34)16-27/h6-16,20,28-30,38H,17-19H2,1-5H3,(H,35,39)(H,36,40)/t20-,28-,29+,30+/m1/s1
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UniProtKB/SwissProt

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PC cid
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PubMed
n/an/a>10n/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay


Eur J Med Chem 45: 542-54 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.041
BindingDB Entry DOI: 10.7270/Q2VM4C9P
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%