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38 similar compounds to monomer 50204053

Compile data set for download or QSAR
Wt: 451.5
BDBM34506
Purchase
Wt: 494.6
BDBM50163946
Wt: 404.4
BDBM50163956
Wt: 480.5
BDBM50163964
Wt: 418.5
BDBM50163991
Wt: 536.0
BDBM50204035
Wt: 575.0
BDBM50204042
Wt: 322.3
BDBM50204066
Wt: 485.4
BDBM50204067
Wt: 550.0
BDBM50204030
Wt: 605.1
BDBM50204032
Wt: 576.0
BDBM50204046
Wt: 370.4
BDBM50204063
Wt: 266.3
BDBM50204065
Wt: 417.5
BDBM50204070
Displayed 1 to 15 (of 38 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 36 hits for monomerid = 34506,50163946,50163956,50163964,50163991,50204035,50204042,50204066,50204067,50204030,50204032,50204046,50204063,50204065,50204070   
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
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM34506
PNG
(MLS000115858 | N-(2-furanylmethyl)-2-[(4-oxo-3-phe...)
Show SMILES O=C(CSc1nc2sc3CCCCc3c2c(=O)n1-c1ccccc1)NCc1ccco1
Show InChI InChI=1S/C23H21N3O3S2/c27-19(24-13-16-9-6-12-29-16)14-30-23-25-21-20(17-10-4-5-11-18(17)31-21)22(28)26(23)15-7-2-1-3-8-15/h1-3,6-9,12H,4-5,10-11,13-14H2,(H,24,27)
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n/an/a 1.72E+4n/an/an/an/a8.023



University of Pittsburgh

Curated by PubChem BioAssay


Assay Description
A fluorescence resonance energy transfer assay is developed in 96-well and 384-well microplate formats with robotic manipulation to enable high-throu...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H70D5W
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM50204065
PNG
(CHEMBL3907919)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)C1CCC=CC1
Show InChI InChI=1/C13H14O4S/c14-13(15)10-5-4-8-12(9-10)18(16,17)11-6-2-1-3-7-11/h1-2,4-5,8-9,11H,3,6-7H2,(H,14,15)
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n/an/a 390n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az...


Bioorg Med Chem Lett 26: 5631-5638 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.073
BindingDB Entry DOI: 10.7270/Q200043M
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM50163956
PNG
(CHEMBL183047 | [3-(3-Fluoro-phenyl)-4-oxo-3,4,5,6,...)
Show SMILES NNC(=O)CSc1nc2sc3CCCCc3c2c(=O)n1-c1cccc(F)c1
Show InChI InChI=1S/C18H17FN4O2S2/c19-10-4-3-5-11(8-10)23-17(25)15-12-6-1-2-7-13(12)27-16(15)21-18(23)26-9-14(24)22-20/h3-5,8H,1-2,6-7,9,20H2,(H,22,24)
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n/an/a 450n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory concentration against tissue transglutaminase was determined using full progress curves


Bioorg Med Chem Lett 15: 1885-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.005
BindingDB Entry DOI: 10.7270/Q2S1821D
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM50163964
PNG
(CHEMBL182633 | [3-(3-Fluoro-phenyl)-4-oxo-5-phenyl...)
Show SMILES NNC(=O)CSc1nc2sc3CCCC(c3c2c(=O)n1-c1cccc(F)c1)c1ccccc1
Show InChI InChI=1/C24H21FN4O2S2/c25-15-8-4-9-16(12-15)29-23(31)21-20-17(14-6-2-1-3-7-14)10-5-11-18(20)33-22(21)27-24(29)32-13-19(30)28-26/h1-4,6-9,12,17H,5,10-11,13,26H2,(H,28,30)
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n/an/a 170n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory concentration against tissue transglutaminase was determined using full progress curves


Bioorg Med Chem Lett 15: 1885-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.005
BindingDB Entry DOI: 10.7270/Q2S1821D
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM50163964
PNG
(CHEMBL182633 | [3-(3-Fluoro-phenyl)-4-oxo-5-phenyl...)
Show SMILES NNC(=O)CSc1nc2sc3CCCC(c3c2c(=O)n1-c1cccc(F)c1)c1ccccc1
Show InChI InChI=1/C24H21FN4O2S2/c25-15-8-4-9-16(12-15)29-23(31)21-20-17(14-6-2-1-3-7-14)10-5-11-18(20)33-22(21)27-24(29)32-13-19(30)28-26/h1-4,6-9,12,17H,5,10-11,13,26H2,(H,28,30)
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n/an/a 930n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory concentration against tissue transglutaminase


Bioorg Med Chem Lett 15: 1885-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.005
BindingDB Entry DOI: 10.7270/Q2S1821D
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM50163991
PNG
(CHEMBL361560 | [3-(3-Fluoro-phenyl)-5-methyl-4-oxo...)
Show SMILES CC1CCCc2sc3nc(SCC(=O)NN)n(-c4cccc(F)c4)c(=O)c3c12
Show InChI InChI=1/C19H19FN4O2S2/c1-10-4-2-7-13-15(10)16-17(28-13)22-19(27-9-14(25)23-21)24(18(16)26)12-6-3-5-11(20)8-12/h3,5-6,8,10H,2,4,7,9,21H2,1H3,(H,23,25)
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n/an/a 200n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory concentration against tissue transglutaminase was determined using full progress curves


Bioorg Med Chem Lett 15: 1885-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.005
BindingDB Entry DOI: 10.7270/Q2S1821D
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50204035
PNG
(CHEMBL3966450)
Show SMILES NCCS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C22H24ClF2NO6S2/c23-14-1-3-15(4-2-14)34(29,30)22-8-10-31-19(7-11-33(27,28)12-9-26)16(22)13-32-21-18(25)6-5-17(24)20(21)22/h1-6,16,19H,7-13,26H2/t16-,19-,22-/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 secs by LC/MS/MS analysis


Bioorg Med Chem Lett 26: 5836-5841 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50204042
PNG
(CHEMBL3916230)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CCS(=O)(=O)CC3=NCCN3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C24H25ClF2N2O6S2/c25-15-1-3-16(4-2-15)37(32,33)24-8-11-34-20(7-12-36(30,31)14-21-28-9-10-29-21)17(24)13-35-23-19(27)6-5-18(26)22(23)24/h1-6,17,20H,7-14H2,(H,28,29)/t17-,20-,24-/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 secs by LC/MS/MS analysis


Bioorg Med Chem Lett 26: 5836-5841 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50204035
PNG
(CHEMBL3966450)
Show SMILES NCCS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C22H24ClF2NO6S2/c23-14-1-3-15(4-2-14)34(29,30)22-8-10-31-19(7-11-33(27,28)12-9-26)16(22)13-32-21-18(25)6-5-17(24)20(21)22/h1-6,16,19H,7-13,26H2/t16-,19-,22-/s2
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n/an/a 1.51E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes after 30 secs by LC/MS/MS analysis


Bioorg Med Chem Lett 26: 5836-5841 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50204030
PNG
(CHEMBL3904067)
Show SMILES CNCCS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C23H26ClF2NO6S2/c1-27-10-13-34(28,29)12-8-20-17-14-33-22-19(26)7-6-18(25)21(22)23(17,9-11-32-20)35(30,31)16-4-2-15(24)3-5-16/h2-7,17,20,27H,8-14H2,1H3/t17-,20-,23-/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes after 30 secs by LC/MS/MS analysis


Bioorg Med Chem Lett 26: 5836-5841 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50204035
PNG
(CHEMBL3966450)
Show SMILES NCCS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C22H24ClF2NO6S2/c23-14-1-3-15(4-2-14)34(29,30)22-8-10-31-19(7-11-33(27,28)12-9-26)16(22)13-32-21-18(25)6-5-17(24)20(21)22/h1-6,16,19H,7-13,26H2/t16-,19-,22-/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 secs by LC/MS/MS analysis


Bioorg Med Chem Lett 26: 5836-5841 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50204030
PNG
(CHEMBL3904067)
Show SMILES CNCCS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C23H26ClF2NO6S2/c1-27-10-13-34(28,29)12-8-20-17-14-33-22-19(26)7-6-18(25)21(22)23(17,9-11-32-20)35(30,31)16-4-2-15(24)3-5-16/h2-7,17,20,27H,8-14H2,1H3/t17-,20-,23-/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 secs by LC/MS/MS analysis


Bioorg Med Chem Lett 26: 5836-5841 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50204046
PNG
(CHEMBL3911925)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CCS(=O)(=O)C[C@@H]3CCCN3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C25H28ClF2NO6S2/c26-16-3-5-18(6-4-16)37(32,33)25-10-12-34-22(9-13-36(30,31)15-17-2-1-11-29-17)19(25)14-35-24-21(28)8-7-20(27)23(24)25/h3-8,17,19,22,29H,1-2,9-15H2/t17-,19-,22-,25-/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 secs by LC/MS/MS analysis


Bioorg Med Chem Lett 26: 5836-5841 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50204046
PNG
(CHEMBL3911925)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CCS(=O)(=O)C[C@@H]3CCCN3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C25H28ClF2NO6S2/c26-16-3-5-18(6-4-16)37(32,33)25-10-12-34-22(9-13-36(30,31)15-17-2-1-11-29-17)19(25)14-35-24-21(28)8-7-20(27)23(24)25/h3-8,17,19,22,29H,1-2,9-15H2/t17-,19-,22-,25-/s2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins after 30 secs by LC/MS/MS analysis


Bioorg Med Chem Lett 26: 5836-5841 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50204046
PNG
(CHEMBL3911925)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CCS(=O)(=O)C[C@@H]3CCCN3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C25H28ClF2NO6S2/c26-16-3-5-18(6-4-16)37(32,33)25-10-12-34-22(9-13-36(30,31)15-17-2-1-11-29-17)19(25)14-35-24-21(28)8-7-20(27)23(24)25/h3-8,17,19,22,29H,1-2,9-15H2/t17-,19-,22-,25-/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes after 30 secs by LC/MS/MS analysis


Bioorg Med Chem Lett 26: 5836-5841 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50204046
PNG
(CHEMBL3911925)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CCS(=O)(=O)C[C@@H]3CCCN3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C25H28ClF2NO6S2/c26-16-3-5-18(6-4-16)37(32,33)25-10-12-34-22(9-13-36(30,31)15-17-2-1-11-29-17)19(25)14-35-24-21(28)8-7-20(27)23(24)25/h3-8,17,19,22,29H,1-2,9-15H2/t17-,19-,22-,25-/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 secs by LC/MS/MS analysis


Bioorg Med Chem Lett 26: 5836-5841 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50204030
PNG
(CHEMBL3904067)
Show SMILES CNCCS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C23H26ClF2NO6S2/c1-27-10-13-34(28,29)12-8-20-17-14-33-22-19(26)7-6-18(25)21(22)23(17,9-11-32-20)35(30,31)16-4-2-15(24)3-5-16/h2-7,17,20,27H,8-14H2,1H3/t17-,20-,23-/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 secs by LC/MS/MS analysis


Bioorg Med Chem Lett 26: 5836-5841 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50204032
PNG
(CHEMBL3903590)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CCS(=O)(=O)CCN3CCNCC3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C26H31ClF2N2O6S2/c27-18-1-3-19(4-2-18)39(34,35)26-8-14-36-23(7-15-38(32,33)16-13-31-11-9-30-10-12-31)20(26)17-37-25-22(29)6-5-21(28)24(25)26/h1-6,20,23,30H,7-17H2/t20-,23-,26-/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes after 30 secs by LC/MS/MS analysis


Bioorg Med Chem Lett 26: 5836-5841 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50204030
PNG
(CHEMBL3904067)
Show SMILES CNCCS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C23H26ClF2NO6S2/c1-27-10-13-34(28,29)12-8-20-17-14-33-22-19(26)7-6-18(25)21(22)23(17,9-11-32-20)35(30,31)16-4-2-15(24)3-5-16/h2-7,17,20,27H,8-14H2,1H3/t17-,20-,23-/s2
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n/an/a 8.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins after 30 secs by LC/MS/MS analysis


Bioorg Med Chem Lett 26: 5836-5841 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50204032
PNG
(CHEMBL3903590)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CCS(=O)(=O)CCN3CCNCC3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C26H31ClF2N2O6S2/c27-18-1-3-19(4-2-18)39(34,35)26-8-14-36-23(7-15-38(32,33)16-13-31-11-9-30-10-12-31)20(26)17-37-25-22(29)6-5-21(28)24(25)26/h1-6,20,23,30H,7-17H2/t20-,23-,26-/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins after 30 secs by LC/MS/MS analysis


Bioorg Med Chem Lett 26: 5836-5841 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50204035
PNG
(CHEMBL3966450)
Show SMILES NCCS(=O)(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C22H24ClF2NO6S2/c23-14-1-3-15(4-2-14)34(29,30)22-8-10-31-19(7-11-33(27,28)12-9-26)16(22)13-32-21-18(25)6-5-17(24)20(21)22/h1-6,16,19H,7-13,26H2/t16-,19-,22-/s2
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n/an/a 2.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins after 30 secs by LC/MS/MS analysis


Bioorg Med Chem Lett 26: 5836-5841 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50204032
PNG
(CHEMBL3903590)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CCS(=O)(=O)CCN3CCNCC3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C26H31ClF2N2O6S2/c27-18-1-3-19(4-2-18)39(34,35)26-8-14-36-23(7-15-38(32,33)16-13-31-11-9-30-10-12-31)20(26)17-37-25-22(29)6-5-21(28)24(25)26/h1-6,20,23,30H,7-17H2/t20-,23-,26-/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 secs by LC/MS/MS analysis


Bioorg Med Chem Lett 26: 5836-5841 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50204032
PNG
(CHEMBL3903590)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CCS(=O)(=O)CCN3CCNCC3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C26H31ClF2N2O6S2/c27-18-1-3-19(4-2-18)39(34,35)26-8-14-36-23(7-15-38(32,33)16-13-31-11-9-30-10-12-31)20(26)17-37-25-22(29)6-5-21(28)24(25)26/h1-6,20,23,30H,7-17H2/t20-,23-,26-/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes after 30 secs by LC/MS/MS analysis


Bioorg Med Chem Lett 26: 5836-5841 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50204042
PNG
(CHEMBL3916230)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CCS(=O)(=O)CC3=NCCN3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C24H25ClF2N2O6S2/c25-15-1-3-16(4-2-15)37(32,33)24-8-11-34-20(7-12-36(30,31)14-21-28-9-10-29-21)17(24)13-35-23-19(27)6-5-18(26)22(23)24/h1-6,17,20H,7-14H2,(H,28,29)/t17-,20-,24-/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 secs by LC/MS/MS analysis


Bioorg Med Chem Lett 26: 5836-5841 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50204042
PNG
(CHEMBL3916230)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CCS(=O)(=O)CC3=NCCN3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C24H25ClF2N2O6S2/c25-15-1-3-16(4-2-15)37(32,33)24-8-11-34-20(7-12-36(30,31)14-21-28-9-10-29-21)17(24)13-35-23-19(27)6-5-18(26)22(23)24/h1-6,17,20H,7-14H2,(H,28,29)/t17-,20-,24-/s2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins after 30 secs by LC/MS/MS analysis


Bioorg Med Chem Lett 26: 5836-5841 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50204042
PNG
(CHEMBL3916230)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CCS(=O)(=O)CC3=NCCN3)OCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1/C24H25ClF2N2O6S2/c25-15-1-3-16(4-2-15)37(32,33)24-8-11-34-20(7-12-36(30,31)14-21-28-9-10-29-21)17(24)13-35-23-19(27)6-5-18(26)22(23)24/h1-6,17,20H,7-14H2,(H,28,29)/t17-,20-,24-/s2
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n/an/a 1.32E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes after 30 secs by LC/MS/MS analysis


Bioorg Med Chem Lett 26: 5836-5841 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.095
BindingDB Entry DOI: 10.7270/Q27H1MKD
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50204063
PNG
(CHEMBL3953458)
Show SMILES CN1CC(CC1=O)c1ccc(cc1)S(=O)(=O)N1CCc2ccccc2C1
Show InChI InChI=1/C20H22N2O3S/c1-21-13-18(12-20(21)23)16-6-8-19(9-7-16)26(24,25)22-11-10-15-4-2-3-5-17(15)14-22/h2-9,18H,10-14H2,1H3
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n/an/a 42n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az...


Bioorg Med Chem Lett 26: 5631-5638 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.073
BindingDB Entry DOI: 10.7270/Q200043M
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM50204066
PNG
(CHEMBL3944826)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)C1CCc2sccc2C1
Show InChI InChI=1/C15H14O4S2/c16-15(17)11-2-1-3-12(9-11)21(18,19)13-4-5-14-10(8-13)6-7-20-14/h1-3,6-7,9,13H,4-5,8H2,(H,16,17)
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n/an/a 25n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az...


Bioorg Med Chem Lett 26: 5631-5638 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.073
BindingDB Entry DOI: 10.7270/Q200043M
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50204065
PNG
(CHEMBL3907919)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)C1CCC=CC1
Show InChI InChI=1/C13H14O4S/c14-13(15)10-5-4-8-12(9-10)18(16,17)11-6-2-1-3-7-11/h1-2,4-5,8-9,11H,3,6-7H2,(H,14,15)
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n/an/a 389n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az...


Bioorg Med Chem Lett 26: 5631-5638 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.073
BindingDB Entry DOI: 10.7270/Q200043M
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM50204063
PNG
(CHEMBL3953458)
Show SMILES CN1CC(CC1=O)c1ccc(cc1)S(=O)(=O)N1CCc2ccccc2C1
Show InChI InChI=1/C20H22N2O3S/c1-21-13-18(12-20(21)23)16-6-8-19(9-7-16)26(24,25)22-11-10-15-4-2-3-5-17(15)14-22/h2-9,18H,10-14H2,1H3
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n/an/a 42n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az...


Bioorg Med Chem Lett 26: 5631-5638 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.073
BindingDB Entry DOI: 10.7270/Q200043M
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50204067
PNG
(CHEMBL3941773)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccc(cc2C1)C#Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C25H18F3NO4S/c26-25(27,28)22-10-7-17(8-11-22)4-5-18-6-9-19-12-13-29(16-21(19)14-18)34(32,33)23-3-1-2-20(15-23)24(30)31/h1-3,6-11,14-15H,12-13,16H2,(H,30,31)
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n/an/a 1.31E+3n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az...


Bioorg Med Chem Lett 26: 5631-5638 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.073
BindingDB Entry DOI: 10.7270/Q200043M
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM50204067
PNG
(CHEMBL3941773)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccc(cc2C1)C#Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C25H18F3NO4S/c26-25(27,28)22-10-7-17(8-11-22)4-5-18-6-9-19-12-13-29(16-21(19)14-18)34(32,33)23-3-1-2-20(15-23)24(30)31/h1-3,6-11,14-15H,12-13,16H2,(H,30,31)
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n/an/a 1.32E+3n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az...


Bioorg Med Chem Lett 26: 5631-5638 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.073
BindingDB Entry DOI: 10.7270/Q200043M
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50204066
PNG
(CHEMBL3944826)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)C1CCc2sccc2C1
Show InChI InChI=1/C15H14O4S2/c16-15(17)11-2-1-3-12(9-11)21(18,19)13-4-5-14-10(8-13)6-7-20-14/h1-3,6-7,9,13H,4-5,8H2,(H,16,17)
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n/an/a 25n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az...


Bioorg Med Chem Lett 26: 5631-5638 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.073
BindingDB Entry DOI: 10.7270/Q200043M
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM50204070
PNG
(CHEMBL3984247)
Show SMILES O=C(NN1CCSCC1)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C20H23N3O3S2/c24-20(21-22-10-12-27-13-11-22)17-6-3-7-19(14-17)28(25,26)23-9-8-16-4-1-2-5-18(16)15-23/h1-7,14H,8-13,15H2,(H,21,24)
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n/an/a 450n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az...


Bioorg Med Chem Lett 26: 5631-5638 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.073
BindingDB Entry DOI: 10.7270/Q200043M
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM50204070
PNG
(CHEMBL3984247)
Show SMILES O=C(NN1CCSCC1)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C20H23N3O3S2/c24-20(21-22-10-12-27-13-11-22)17-6-3-7-19(14-17)28(25,26)23-9-8-16-4-1-2-5-18(16)15-23/h1-7,14H,8-13,15H2,(H,21,24)
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Article
PubMed
n/an/a 447n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az...


Bioorg Med Chem Lett 26: 5631-5638 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.073
BindingDB Entry DOI: 10.7270/Q200043M
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM50163946
PNG
(CHEMBL180847 | [5-Benzyl-3-(3-fluoro-phenyl)-4-oxo...)
Show SMILES NNC(=O)CSc1nc2sc3CCCC(Cc4ccccc4)c3c2c(=O)n1-c1cccc(F)c1
Show InChI InChI=1/C25H23FN4O2S2/c26-17-9-5-10-18(13-17)30-24(32)22-21-16(12-15-6-2-1-3-7-15)8-4-11-19(21)34-23(22)28-25(30)33-14-20(31)29-27/h1-3,5-7,9-10,13,16H,4,8,11-12,14,27H2,(H,29,31)
PDB
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UniProtKB/SwissProt
UniProtKB/TrEMBL

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UniChem

Patents


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Article
PubMed
n/an/a 2.30E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory concentration against tissue transglutaminase


Bioorg Med Chem Lett 15: 1885-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.005
BindingDB Entry DOI: 10.7270/Q2S1821D
More data for this
Ligand-Target Pair