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Compile Data Set for Download or QSAR

Found 124 hits with Last Name = 'kim' and Initial = 'ym'   
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
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM53072
PNG
((5Z)-3-allyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene...)
Show SMILES CCN1\C(Sc2ccccc12)=C1\SC(=S)N(CC=C)C1=O
Show InChI InChI=1S/C15H14N2OS3/c1-3-9-17-13(18)12(21-15(17)19)14-16(4-2)10-7-5-6-8-11(10)20-14/h3,5-8H,1,4,9H2,2H3/b14-12-
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9.00E+3n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to ...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50391431
PNG
(CHEMBL2146517)
Show SMILES COC(=O)[C@@]1(C)CCCc2c1ccc1-c3occ(C)c3C(=O)C(=O)c21 |r|
Show InChI InChI=1S/C20H18O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,9H,4-5,8H2,1-3H3/t20-/m0/s1
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9.70E+3n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to ...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM83922
PNG
(1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]be...)
Show SMILES Cc1coc-2c1C(=O)C(=O)c1c3CCCC(C)(C)c3ccc-21
Show InChI InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3
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1.12E+4n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to ...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50423877
PNG
(DIHYDROTANSHINONE | Dihydrotanshinone I)
Show SMILES C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c(C)cccc12 |r,c:4|
Show InChI InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1
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1.12E+4n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to ...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM51317
PNG
(1,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dion...)
Show SMILES Cc1coc-2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
Show InChI InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3
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1.37E+4n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to ...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Brevig Mission/1/1918 ...)
BDBM50352810
PNG
(CHEMBL1711961)
Show SMILES COc1ccc(C(=O)\C=C\c2ccc(O)cc2)c(O)c1CC(O)C(C)=C
Show InChI InChI=1S/C21H22O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,19,22,24-25H,1,12H2,2-3H3/b10-6+
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1.40E+4n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetyln...


Bioorg Med Chem Lett 21: 5602-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.130
BindingDB Entry DOI: 10.7270/Q2571CDW
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Brevig Mission/1/1918 ...)
BDBM50352812
PNG
(CHEMBL1823414)
Show SMILES COc1ccc(C(=O)\C=C\c2ccc(O)cc2)c(O)c1C\C=C(/C)CCC(O)C(C)=C
Show InChI InChI=1S/C26H30O5/c1-17(2)23(28)14-6-18(3)5-12-22-25(31-4)16-13-21(26(22)30)24(29)15-9-19-7-10-20(27)11-8-19/h5,7-11,13,15-16,23,27-28,30H,1,6,12,14H2,2-4H3/b15-9+,18-5+
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2.00E+4n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetyln...


Bioorg Med Chem Lett 21: 5602-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.130
BindingDB Entry DOI: 10.7270/Q2571CDW
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Brevig Mission/1/1918 ...)
BDBM76798
PNG
((E)-1-[2,4-dihydroxy-3-[(2E)-6-hydroxy-3,7-dimethy...)
Show SMILES CC(=C)C(O)CC\C(C)=C\Cc1c(O)ccc(C(=O)\C=C\c2ccc(O)cc2)c1O
Show InChI InChI=1S/C25H28O5/c1-16(2)22(27)13-5-17(3)4-11-20-24(29)15-12-21(25(20)30)23(28)14-8-18-6-9-19(26)10-7-18/h4,6-10,12,14-15,22,26-27,29-30H,1,5,11,13H2,2-3H3/b14-8+,17-4+
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2.07E+4n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetyln...


Bioorg Med Chem Lett 21: 5602-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.130
BindingDB Entry DOI: 10.7270/Q2571CDW
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50009219
PNG
(2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenant...)
Show SMILES CC(C)C1=Cc2ccc3c(CCCC3(C)C)c2C(=O)C1=O |t:3|
Show InChI InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3
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2.15E+4n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to ...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50391429
PNG
(CHEMBL215254)
Show SMILES Cc1coc-2c1C(=O)C(=O)c1c3CCCC(C)(CO)c3ccc-21
Show InChI InChI=1S/C19H18O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8,20H,3-4,7,9H2,1-2H3
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2.16E+4n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to ...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Brevig Mission/1/1918 ...)
BDBM50352808
PNG
(CHEMBL1823413)
Show SMILES COC(CC\C(C)=C\Cc1c(O)ccc(C(=O)\C=C\c2ccc(O)cc2)c1O)OC
Show InChI InChI=1S/C24H28O6/c1-16(5-15-23(29-2)30-3)4-11-19-22(27)14-12-20(24(19)28)21(26)13-8-17-6-9-18(25)10-7-17/h4,6-10,12-14,23,25,27-28H,5,11,15H2,1-3H3/b13-8+,16-4+
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3.35E+4n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetyln...


Bioorg Med Chem Lett 21: 5602-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.130
BindingDB Entry DOI: 10.7270/Q2571CDW
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Brevig Mission/1/1918 ...)
BDBM50352809
PNG
(CHEMBL458094)
Show SMILES [#6]-[#8]-c1ccc(-[#6](=O)\[#6]=[#6]\c2ccc(-[#8])cc2)c(-[#8])c1-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3/b12-7+
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5.02E+4n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetyln...


Bioorg Med Chem Lett 21: 5602-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.130
BindingDB Entry DOI: 10.7270/Q2571CDW
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Brevig Mission/1/1918 ...)
BDBM50352811
PNG
(CHEMBL1722838)
Show SMILES [#6]-[#8]-c1ccc(-[#6](=O)\[#6]=[#6]\c2ccc(-[#8])cc2)c(-[#8])c1-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C26H30O4/c1-18(2)6-5-7-19(3)8-14-23-25(30-4)17-15-22(26(23)29)24(28)16-11-20-9-12-21(27)13-10-20/h6,8-13,15-17,27,29H,5,7,14H2,1-4H3/b16-11+,19-8+
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1.23E+5n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetyln...


Bioorg Med Chem Lett 21: 5602-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.130
BindingDB Entry DOI: 10.7270/Q2571CDW
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50134030
PNG
(9-[4-(N,N-dimethylamino)phenylamino]-3,6-bis(3-pyr...)
Show SMILES CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
Show InChI InChI=1S/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39)
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n/an/a 90n/an/an/an/an/an/a



Universit£ de Reims-Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of human telomerase in A549 cells by TRAP assay


Eur J Med Chem 44: 3880-8 (2009)


Article DOI: 10.1016/j.ejmech.2009.04.021
BindingDB Entry DOI: 10.7270/Q2W37WDH
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50022085
PNG
(CHEMBL3298909)
Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C29H28ClF3N4O2/c1-2-25-27(37-16-13-22(30)17-26(37)35-25)28(38)34-18-19-3-7-23(8-4-19)36-14-11-21(12-15-36)20-5-9-24(10-6-20)39-29(31,32)33/h3-10,13,16-17,21H,2,11-12,14-15,18H2,1H3,(H,34,38)
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n/an/a 140n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C9 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50298376
PNG
(4,5-Bis[3-(N,N-dimethylamino)propylaminomethyl]acr...)
Show SMILES CN(C)CCCNCc1cccc2cc3cccc(CNCCCN(C)C)c3nc12
Show InChI InChI=1S/C25H37N5/c1-29(2)15-7-13-26-18-22-11-5-9-20-17-21-10-6-12-23(25(21)28-24(20)22)19-27-14-8-16-30(3)4/h5-6,9-12,17,26-27H,7-8,13-16,18-19H2,1-4H3
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n/an/a 150n/an/an/an/an/an/a



Universit£ de Reims-Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of human telomerase in A549 cells by TRAP assay


Eur J Med Chem 44: 3880-8 (2009)


Article DOI: 10.1016/j.ejmech.2009.04.021
BindingDB Entry DOI: 10.7270/Q2W37WDH
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50022080
PNG
(CHEMBL3298837)
Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCN(CC1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C28H27ClF3N5O2/c1-2-24-26(37-12-11-20(29)17-25(37)34-24)27(38)33-18-19-3-5-21(6-4-19)35-13-15-36(16-14-35)22-7-9-23(10-8-22)39-28(30,31)32/h3-12,17H,2,13-16,18H2,1H3,(H,33,38)
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n/an/a 170n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C9 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50022083
PNG
(CHEMBL3298907)
Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H28Cl2N4O/c1-2-25-27(34-16-13-23(30)17-26(34)32-25)28(35)31-18-19-3-9-24(10-4-19)33-14-11-21(12-15-33)20-5-7-22(29)8-6-20/h3-10,13,16-17,21H,2,11-12,14-15,18H2,1H3,(H,31,35)
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n/an/a 190n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C9 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50022084
PNG
(CHEMBL3298908)
Show SMILES CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H28Cl2N4O/c1-2-25-27(34-18-23(30)9-12-26(34)32-25)28(35)31-17-19-3-10-24(11-4-19)33-15-13-21(14-16-33)20-5-7-22(29)8-6-20/h3-12,18,21H,2,13-17H2,1H3,(H,31,35)
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n/an/a 260n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C9 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50022085
PNG
(CHEMBL3298909)
Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C29H28ClF3N4O2/c1-2-25-27(37-16-13-22(30)17-26(37)35-25)28(38)34-18-19-3-7-23(8-4-19)36-14-11-21(12-15-36)20-5-9-24(10-6-20)39-29(31,32)33/h3-10,13,16-17,21H,2,11-12,14-15,18H2,1H3,(H,34,38)
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n/an/a 290n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50022083
PNG
(CHEMBL3298907)
Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H28Cl2N4O/c1-2-25-27(34-16-13-23(30)17-26(34)32-25)28(35)31-18-19-3-9-24(10-4-19)33-14-11-21(12-15-33)20-5-7-22(29)8-6-20/h3-10,13,16-17,21H,2,11-12,14-15,18H2,1H3,(H,31,35)
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n/an/a 380n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50022079
PNG
(CHEMBL3298836)
Show SMILES CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(cc1)N1CCN(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C27H27ClFN5O/c1-2-24-26(34-18-20(28)5-12-25(34)31-24)27(35)30-17-19-3-8-22(9-4-19)32-13-15-33(16-14-32)23-10-6-21(29)7-11-23/h3-12,18H,2,13-17H2,1H3,(H,30,35)
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n/an/a 490n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50022078
PNG
(CHEMBL3298835)
Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H28ClFN4O/c1-2-25-27(34-16-13-22(29)17-26(34)32-25)28(35)31-18-19-3-9-24(10-4-19)33-14-11-21(12-15-33)20-5-7-23(30)8-6-20/h3-10,13,16-17,21H,2,11-12,14-15,18H2,1H3,(H,31,35)
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n/an/a 500n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C9 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50022081
PNG
(CHEMBL3298905)
Show SMILES CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(cc1)N1CCN(CC1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C28H27ClF3N5O2/c1-2-24-26(37-18-20(29)5-12-25(37)34-24)27(38)33-17-19-3-6-21(7-4-19)35-13-15-36(16-14-35)22-8-10-23(11-9-22)39-28(30,31)32/h3-12,18H,2,13-17H2,1H3,(H,33,38)
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n/an/a 570n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C9 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50022078
PNG
(CHEMBL3298835)
Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H28ClFN4O/c1-2-25-27(34-16-13-22(29)17-26(34)32-25)28(35)31-18-19-3-9-24(10-4-19)33-14-11-21(12-15-33)20-5-7-23(30)8-6-20/h3-10,13,16-17,21H,2,11-12,14-15,18H2,1H3,(H,31,35)
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n/an/a 600n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM51317
PNG
(1,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dion...)
Show SMILES Cc1coc-2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
Show InChI InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3
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n/an/a 700n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV PLpro deubiququitination expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate by fluorescence a...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM53072
PNG
((5Z)-3-allyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene...)
Show SMILES CCN1\C(Sc2ccccc12)=C1\SC(=S)N(CC=C)C1=O
Show InChI InChI=1S/C15H14N2OS3/c1-3-9-17-13(18)12(21-15(17)19)14-16(4-2)10-7-5-6-8-11(10)20-14/h3,5-8H,1,4,9H2,2H3/b14-12-
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n/an/a 800n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate preincubated for 30 mins by fluoresc...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50423877
PNG
(DIHYDROTANSHINONE | Dihydrotanshinone I)
Show SMILES C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c(C)cccc12 |r,c:4|
Show InChI InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV PLpro deubiququitination expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate by fluorescence a...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50022079
PNG
(CHEMBL3298836)
Show SMILES CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(cc1)N1CCN(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C27H27ClFN5O/c1-2-24-26(34-18-20(28)5-12-25(34)31-24)27(35)30-17-19-3-8-22(9-4-19)32-13-15-33(16-14-32)23-10-6-21(29)7-11-23/h3-12,18H,2,13-17H2,1H3,(H,30,35)
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n/an/a 1.32E+3n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50022079
PNG
(CHEMBL3298836)
Show SMILES CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(cc1)N1CCN(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C27H27ClFN5O/c1-2-24-26(34-18-20(28)5-12-25(34)31-24)27(35)30-17-19-3-8-22(9-4-19)32-13-15-33(16-14-32)23-10-6-21(29)7-11-23/h3-12,18H,2,13-17H2,1H3,(H,30,35)
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n/an/a 1.33E+3n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C9 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM83922
PNG
(1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]be...)
Show SMILES Cc1coc-2c1C(=O)C(=O)c1c3CCCC(C)(C)c3ccc-21
Show InChI InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate preincubated for 30 mins by fluoresc...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50022078
PNG
(CHEMBL3298835)
Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H28ClFN4O/c1-2-25-27(34-16-13-22(29)17-26(34)32-25)28(35)31-18-19-3-9-24(10-4-19)33-14-11-21(12-15-33)20-5-7-23(30)8-6-20/h3-10,13,16-17,21H,2,11-12,14-15,18H2,1H3,(H,31,35)
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n/an/a 2.07E+3n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50298371
PNG
(2,2'-[4,5-Acridindiylbis(methyleneimino)]bis(N,N,N...)
Show SMILES C[N+](C)(C)CCC(=O)NCc1cccc2cc3cccc(CNC(=O)CC[N+](C)(C)C)c3nc12
Show InChI InChI=1S/C27H37N5O2/c1-31(2,3)15-13-24(33)28-18-22-11-7-9-20-17-21-10-8-12-23(27(21)30-26(20)22)19-29-25(34)14-16-32(4,5)6/h7-12,17H,13-16,18-19H2,1-6H3/p+2
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n/an/a 3.00E+3n/an/an/an/an/an/a



Universit£ de Reims-Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of human telomerase in A549 cells by TRAP assay


Eur J Med Chem 44: 3880-8 (2009)


Article DOI: 10.1016/j.ejmech.2009.04.021
BindingDB Entry DOI: 10.7270/Q2W37WDH
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50298372
PNG
(2,2'-[4,5-Acridindiylbis(methyleneimino)]bis[N-met...)
Show SMILES C[N+]1(CCC(=O)NCc2cccc3cc4cccc(CNC(=O)CC[N+]5(C)CCCC5)c4nc23)CCCC1
Show InChI InChI=1S/C31H41N5O2/c1-35(15-3-4-16-35)19-13-28(37)32-22-26-11-7-9-24-21-25-10-8-12-27(31(25)34-30(24)26)23-33-29(38)14-20-36(2)17-5-6-18-36/h7-12,21H,3-6,13-20,22-23H2,1-2H3/p+2
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n/an/a 4.00E+3n/an/an/an/an/an/a



Universit£ de Reims-Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of human telomerase in A549 cells by TRAP assay


Eur J Med Chem 44: 3880-8 (2009)


Article DOI: 10.1016/j.ejmech.2009.04.021
BindingDB Entry DOI: 10.7270/Q2W37WDH
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50423877
PNG
(DIHYDROTANSHINONE | Dihydrotanshinone I)
Show SMILES C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c(C)cccc12 |r,c:4|
Show InChI InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1
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n/an/a 4.90E+3n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate preincubated for 30 mins by fluoresc...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50298373
PNG
(4,5-Bis[2-(N,N-dimethylamino)ethylaminomethyl]acri...)
Show SMILES CN(C)CCNCc1cccc2cc3cccc(CNCCN(C)C)c3nc12
Show InChI InChI=1S/C23H33N5/c1-27(2)13-11-24-16-20-9-5-7-18-15-19-8-6-10-21(23(19)26-22(18)20)17-25-12-14-28(3)4/h5-10,15,24-25H,11-14,16-17H2,1-4H3
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n/an/a 5.60E+3n/an/an/an/an/an/a



Universit£ de Reims-Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of human telomerase in A549 cells by TRAP assay


Eur J Med Chem 44: 3880-8 (2009)


Article DOI: 10.1016/j.ejmech.2009.04.021
BindingDB Entry DOI: 10.7270/Q2W37WDH
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50298374
PNG
(CHEMBL577150 | N,N'-[4,5-Acridindiylbis(methylene)...)
Show SMILES O=C(CCN1CCCC1)NCc1cccc2cc3cccc(CNC(=O)CCN4CCCC4)c3nc12
Show InChI InChI=1S/C29H37N5O2/c35-26(11-17-33-13-1-2-14-33)30-20-24-9-5-7-22-19-23-8-6-10-25(29(23)32-28(22)24)21-31-27(36)12-18-34-15-3-4-16-34/h5-10,19H,1-4,11-18,20-21H2,(H,30,35)(H,31,36)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Universit£ de Reims-Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of human telomerase in A549 cells by TRAP assay


Eur J Med Chem 44: 3880-8 (2009)


Article DOI: 10.1016/j.ejmech.2009.04.021
BindingDB Entry DOI: 10.7270/Q2W37WDH
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50022084
PNG
(CHEMBL3298908)
Show SMILES CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(cc1)N1CCC(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H28Cl2N4O/c1-2-25-27(34-18-23(30)9-12-26(34)32-25)28(35)31-17-19-3-10-24(11-4-19)33-15-13-21(14-16-33)20-5-7-22(29)8-6-20/h3-12,18,21H,2,13-17H2,1H3,(H,31,35)
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n/an/a 6.77E+3n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50298375
PNG
(2,2'-[4,5-Acridindiylbis(methyleneimino)]bis(N,N,N...)
Show SMILES C[N+](C)(C)CC(=O)NCc1cccc2cc3cccc(CNC(=O)C[N+](C)(C)C)c3nc12
Show InChI InChI=1S/C25H33N5O2/c1-29(2,3)16-22(31)26-14-20-11-7-9-18-13-19-10-8-12-21(25(19)28-24(18)20)15-27-23(32)17-30(4,5)6/h7-13H,14-17H2,1-6H3/p+2
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n/an/a 7.30E+3n/an/an/an/an/an/a



Universit£ de Reims-Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of human telomerase in A549 cells by TRAP assay


Eur J Med Chem 44: 3880-8 (2009)


Article DOI: 10.1016/j.ejmech.2009.04.021
BindingDB Entry DOI: 10.7270/Q2W37WDH
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM51317
PNG
(1,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dion...)
Show SMILES Cc1coc-2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
Show InChI InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3
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n/an/a 8.80E+3n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate preincubated for 30 mins by fluoresc...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50391431
PNG
(CHEMBL2146517)
Show SMILES COC(=O)[C@@]1(C)CCCc2c1ccc1-c3occ(C)c3C(=O)C(=O)c21 |r|
Show InChI InChI=1S/C20H18O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,9H,4-5,8H2,1-3H3/t20-/m0/s1
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n/an/a 9.20E+3n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate preincubated for 30 mins by fluoresc...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM53072
PNG
((5Z)-3-allyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene...)
Show SMILES CCN1\C(Sc2ccccc12)=C1\SC(=S)N(CC=C)C1=O
Show InChI InChI=1S/C15H14N2OS3/c1-3-9-17-13(18)12(21-15(17)19)14-16(4-2)10-7-5-6-8-11(10)20-14/h3,5-8H,1,4,9H2,2H3/b14-12-
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n/an/a 1.01E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate by fluorescence assay


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50391431
PNG
(CHEMBL2146517)
Show SMILES COC(=O)[C@@]1(C)CCCc2c1ccc1-c3occ(C)c3C(=O)C(=O)c21 |r|
Show InChI InChI=1S/C20H18O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,9H,4-5,8H2,1-3H3/t20-/m0/s1
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n/an/a 1.06E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) using Dabcyl-KNSTLQSGLRKE-Edan as substrate after 60 mins by FRET analysis


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50423877
PNG
(DIHYDROTANSHINONE | Dihydrotanshinone I)
Show SMILES C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c(C)cccc12 |r,c:4|
Show InChI InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1
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n/an/a 1.07E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate by fluorescence assay


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50391429
PNG
(CHEMBL215254)
Show SMILES Cc1coc-2c1C(=O)C(=O)c1c3CCCC(C)(CO)c3ccc-21
Show InChI InChI=1S/C19H18O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8,20H,3-4,7,9H2,1-2H3
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n/an/a 1.07E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate preincubated for 30 mins by fluoresc...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM51317
PNG
(1,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dion...)
Show SMILES Cc1coc-2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
Show InChI InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3
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n/an/a 1.15E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate by fluorescence assay


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50022081
PNG
(CHEMBL3298905)
Show SMILES CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(cc1)N1CCN(CC1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C28H27ClF3N5O2/c1-2-24-26(37-18-20(29)5-12-25(37)34-24)27(38)33-17-19-3-6-21(7-4-19)35-13-15-36(16-14-35)22-8-10-23(11-9-22)39-28(30,31)32/h3-12,18H,2,13-17H2,1H3,(H,33,38)
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n/an/a 1.15E+4n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin) by LC/MS/MS analysis


J Med Chem 57: 5293-305 (2014)


Article DOI: 10.1021/jm5003606
BindingDB Entry DOI: 10.7270/Q2WS8VTR
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50298377
PNG
(CHEMBL576188 | N,N'-[4,5-Acridindiylbis(methylene)...)
Show SMILES O=C(CCCN1CCCCC1)NCc1cccc2cc3cccc(CNC(=O)CCCN4CCCCC4)c3nc12
Show InChI InChI=1S/C33H45N5O2/c39-30(15-9-21-37-17-3-1-4-18-37)34-24-28-13-7-11-26-23-27-12-8-14-29(33(27)36-32(26)28)25-35-31(40)16-10-22-38-19-5-2-6-20-38/h7-8,11-14,23H,1-6,9-10,15-22,24-25H2,(H,34,39)(H,35,40)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Universit£ de Reims-Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of human telomerase in A549 cells by TRAP assay


Eur J Med Chem 44: 3880-8 (2009)


Article DOI: 10.1016/j.ejmech.2009.04.021
BindingDB Entry DOI: 10.7270/Q2W37WDH
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Brevig Mission/1/1918 ...)
BDBM50352810
PNG
(CHEMBL1711961)
Show SMILES COc1ccc(C(=O)\C=C\c2ccc(O)cc2)c(O)c1CC(O)C(C)=C
Show InChI InChI=1S/C21H22O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,19,22,24-25H,1,12H2,2-3H3/b10-6+
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n/an/a 1.23E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid ...


Bioorg Med Chem Lett 21: 5602-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.130
BindingDB Entry DOI: 10.7270/Q2571CDW
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50298378
PNG
(CHEMBL573120 | N,N'-[4,5-Acridindiylbis(methylene)...)
Show SMILES O=C(CCCN1CCCC1)NCc1cccc2cc3cccc(CNC(=O)CCCN4CCCC4)c3nc12
Show InChI InChI=1S/C31H41N5O2/c37-28(13-7-19-35-15-1-2-16-35)32-22-26-11-5-9-24-21-25-10-6-12-27(31(25)34-30(24)26)23-33-29(38)14-8-20-36-17-3-4-18-36/h5-6,9-12,21H,1-4,7-8,13-20,22-23H2,(H,32,37)(H,33,38)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Universit£ de Reims-Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of human telomerase in A549 cells by TRAP assay


Eur J Med Chem 44: 3880-8 (2009)


Article DOI: 10.1016/j.ejmech.2009.04.021
BindingDB Entry DOI: 10.7270/Q2W37WDH
More data for this
Ligand-Target Pair
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