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50 similar compounds to monomer 50190133

Compile data set for download or QSAR
Wt: 686.9
BDBM50190122
Wt: 489.6
BDBM50190152
Wt: 491.9
BDBM50190159
Wt: 485.6
BDBM50190150
Wt: 421.4
BDBM50190136
Wt: 501.4
BDBM50189290
Wt: 451.4
BDBM50189291
Wt: 538.5
BDBM50189323
Wt: 409.4
BDBM50189296
Wt: 409.4
BDBM50189298
Wt: 374.3
BDBM50189299
Wt: 490.5
BDBM50189324
Wt: 490.5
BDBM50189325
Wt: 524.5
BDBM50189326
Wt: 524.5
BDBM50189327
Displayed 1 to 15 (of 50 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 37 hits for monomerid = 50190122,50190152,50190159,50190150,50190136,50189290,50189291,50189323,50189296,50189298,50189299,50189324,50189325,50189326,50189327   
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
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50190136
PNG
(CHEMBL3827113)
Show SMILES COc1cc2nc(S)n(CCc3ccc(cc3)S(N)(=O)=O)c(=O)c2cc1OC
Show InChI InChI=1S/C18H19N3O5S2/c1-25-15-9-13-14(10-16(15)26-2)20-18(27)21(17(13)22)8-7-11-3-5-12(6-4-11)28(19,23)24/h3-6,9-10H,7-8H2,1-2H3,(H,20,27)(H2,19,23,24)
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0.650n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 24: 4100-4107 (2016)


Article DOI: 10.1016/j.bmc.2016.06.052
BindingDB Entry DOI: 10.7270/Q2FJ2JPH
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50190136
PNG
(CHEMBL3827113)
Show SMILES COc1cc2nc(S)n(CCc3ccc(cc3)S(N)(=O)=O)c(=O)c2cc1OC
Show InChI InChI=1S/C18H19N3O5S2/c1-25-15-9-13-14(10-16(15)26-2)20-18(27)21(17(13)22)8-7-11-3-5-12(6-4-11)28(19,23)24/h3-6,9-10H,7-8H2,1-2H3,(H,20,27)(H2,19,23,24)
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1.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 24: 4100-4107 (2016)


Article DOI: 10.1016/j.bmc.2016.06.052
BindingDB Entry DOI: 10.7270/Q2FJ2JPH
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50190136
PNG
(CHEMBL3827113)
Show SMILES COc1cc2nc(S)n(CCc3ccc(cc3)S(N)(=O)=O)c(=O)c2cc1OC
Show InChI InChI=1S/C18H19N3O5S2/c1-25-15-9-13-14(10-16(15)26-2)20-18(27)21(17(13)22)8-7-11-3-5-12(6-4-11)28(19,23)24/h3-6,9-10H,7-8H2,1-2H3,(H,20,27)(H2,19,23,24)
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678n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 24: 4100-4107 (2016)


Article DOI: 10.1016/j.bmc.2016.06.052
BindingDB Entry DOI: 10.7270/Q2FJ2JPH
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Mus musculus)
BDBM50189291
PNG
(CHEMBL3827959 | US9597326, Compound 14)
Show SMILES COc1ccc(CCc2cnc3c(N)nc4cc(ccc4c3c2)C(=O)P(O)(O)=O)c(C)c1
Show InChI InChI=1S/C23H22N3O5P/c1-13-9-17(31-2)7-5-15(13)4-3-14-10-19-18-8-6-16(23(27)32(28,29)30)11-20(18)26-22(24)21(19)25-12-14/h5-12H,3-4H2,1-2H3,(H2,24,26)(H2,28,29,30)
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n/an/an/an/a 1.40E+4n/an/an/an/a



Genomics Institute of Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at TLR7 in Balb/c mouse splenocytes assessed as induction of IL-6 secretion in supernatant after 18 hrs


J Med Chem 59: 5868-78 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00489
BindingDB Entry DOI: 10.7270/Q2JH3P4Z
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Mus musculus)
BDBM50189290
PNG
(CHEMBL3828149 | US9597326, Compound 9)
Show SMILES COc1ccc(CCc2cnc3c(N)nc4cc(ccc4c3c2)C(=O)C(F)(F)P(O)(O)=O)c(C)c1
Show InChI InChI=1S/C24H22F2N3O5P/c1-13-9-17(34-2)7-5-15(13)4-3-14-10-19-18-8-6-16(22(30)24(25,26)35(31,32)33)11-20(18)29-23(27)21(19)28-12-14/h5-12H,3-4H2,1-2H3,(H2,27,29)(H2,31,32,33)
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n/an/an/an/a 3.40E+3n/an/an/an/a



Genomics Institute of Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at TLR7 in Balb/c mouse splenocytes assessed as induction of IL-6 secretion in supernatant after 18 hrs


J Med Chem 59: 5868-78 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00489
BindingDB Entry DOI: 10.7270/Q2JH3P4Z
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50189290
PNG
(CHEMBL3828149 | US9597326, Compound 9)
Show SMILES COc1ccc(CCc2cnc3c(N)nc4cc(ccc4c3c2)C(=O)C(F)(F)P(O)(O)=O)c(C)c1
Show InChI InChI=1S/C24H22F2N3O5P/c1-13-9-17(34-2)7-5-15(13)4-3-14-10-19-18-8-6-16(22(30)24(25,26)35(31,32)33)11-20(18)29-23(27)21(19)28-12-14/h5-12H,3-4H2,1-2H3,(H2,27,29)(H2,31,32,33)
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n/an/an/an/a 7.80E+3n/an/an/an/a



Genomics Institute of Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at TLR7 in human PBMC assessed as induction of IL-6 secretion in supernatant after 18 hrs


J Med Chem 59: 5868-78 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00489
BindingDB Entry DOI: 10.7270/Q2JH3P4Z
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50189296
PNG
(CHEMBL3827509)
Show SMILES COc1cc(\C=C\C(=O)c2cc(C(O)=O)c3c(C)cc(C)cn23)cc(OC)c1OC
Show InChI InChI=1S/C23H23NO6/c1-13-8-14(2)21-16(23(26)27)11-17(24(21)12-13)18(25)7-6-15-9-19(28-3)22(30-5)20(10-15)29-4/h6-12H,1-5H3,(H,26,27)/b7-6+
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n/an/a 1.59E+4n/an/an/an/an/an/a



'Alexandru Ioan Cuza' University of Iasi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence as...


Bioorg Med Chem Lett 26: 3730-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.074
BindingDB Entry DOI: 10.7270/Q2DR2XFP
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50189298
PNG
(CHEMBL3826985)
Show SMILES CCOC(=O)c1cc(C(=O)\C=C\c2cc(OC)c(OC)c(OC)c2)n2ccccc12
Show InChI InChI=1S/C23H23NO6/c1-5-30-23(26)16-14-18(24-11-7-6-8-17(16)24)19(25)10-9-15-12-20(27-2)22(29-4)21(13-15)28-3/h6-14H,5H2,1-4H3/b10-9+
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n/an/a 1.93E+4n/an/an/an/an/an/a



'Alexandru Ioan Cuza' University of Iasi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence as...


Bioorg Med Chem Lett 26: 3730-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.074
BindingDB Entry DOI: 10.7270/Q2DR2XFP
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50189299
PNG
(CHEMBL3828274)
Show SMILES CCOC(=O)c1cc(C(=O)\C=C\c2ccc(cc2)C#N)n2ccc(OC)cc12
Show InChI InChI=1S/C22H18N2O4/c1-3-28-22(26)18-13-20(24-11-10-17(27-2)12-19(18)24)21(25)9-8-15-4-6-16(14-23)7-5-15/h4-13H,3H2,1-2H3/b9-8+
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n/an/a 8.74E+3n/an/an/an/an/an/a



'Alexandru Ioan Cuza' University of Iasi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence as...


Bioorg Med Chem Lett 26: 3730-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.074
BindingDB Entry DOI: 10.7270/Q2DR2XFP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50189323
PNG
(CHEMBL3827220)
Show SMILES O=C(NCCCCCc1ccccc1)Oc1cccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
Show InChI InChI=1S/C31H30N4O5/c36-30-16-14-25-13-15-27(19-29(25)40-30)38-22-26-21-35(34-33-26)20-24-11-7-12-28(18-24)39-31(37)32-17-6-2-5-10-23-8-3-1-4-9-23/h1,3-4,7-9,11-16,18-19,21H,2,5-6,10,17,20,22H2,(H,32,37)
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n/an/a 922n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by subs...


J Med Chem 59: 6387-406 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00609
BindingDB Entry DOI: 10.7270/Q21G0P6Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50189324
PNG
(CHEMBL3828696)
Show SMILES CCCCCCCNC(=O)Oc1ccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
Show InChI InChI=1S/C27H30N4O5/c1-2-3-4-5-6-15-28-27(33)35-23-11-7-20(8-12-23)17-31-18-22(29-30-31)19-34-24-13-9-21-10-14-26(32)36-25(21)16-24/h7-14,16,18H,2-6,15,17,19H2,1H3,(H,28,33)
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n/an/a 214n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by subs...


J Med Chem 59: 6387-406 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00609
BindingDB Entry DOI: 10.7270/Q21G0P6Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50189325
PNG
(CHEMBL3827284)
Show SMILES CCCCCCCNC(=O)Oc1cccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
Show InChI InChI=1S/C27H30N4O5/c1-2-3-4-5-6-14-28-27(33)35-24-9-7-8-20(15-24)17-31-18-22(29-30-31)19-34-23-12-10-21-11-13-26(32)36-25(21)16-23/h7-13,15-16,18H,2-6,14,17,19H2,1H3,(H,28,33)
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n/an/a 1.04E+3n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by subs...


J Med Chem 59: 6387-406 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00609
BindingDB Entry DOI: 10.7270/Q21G0P6Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50189326
PNG
(CHEMBL3827950)
Show SMILES O=C(NCCCCCc1ccccc1)Oc1ccc(cc1)-n1cc(COc2ccc3ccc(=O)oc3c2)nn1
Show InChI InChI=1S/C30H28N4O5/c35-29-17-11-23-10-14-27(19-28(23)39-29)37-21-24-20-34(33-32-24)25-12-15-26(16-13-25)38-30(36)31-18-6-2-5-9-22-7-3-1-4-8-22/h1,3-4,7-8,10-17,19-20H,2,5-6,9,18,21H2,(H,31,36)
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n/an/a 4.79E+4n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by subs...


J Med Chem 59: 6387-406 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00609
BindingDB Entry DOI: 10.7270/Q21G0P6Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50189327
PNG
(CHEMBL3828281)
Show SMILES O=C(NCCCCCc1ccccc1)Oc1cccc(c1)-n1cc(COc2ccc3ccc(=O)oc3c2)nn1
Show InChI InChI=1S/C30H28N4O5/c35-29-16-14-23-13-15-26(19-28(23)39-29)37-21-24-20-34(33-32-24)25-11-7-12-27(18-25)38-30(36)31-17-6-2-5-10-22-8-3-1-4-9-22/h1,3-4,7-9,11-16,18-20H,2,5-6,10,17,21H2,(H,31,36)
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n/an/a 1.18E+3n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by subs...


J Med Chem 59: 6387-406 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00609
BindingDB Entry DOI: 10.7270/Q21G0P6Q
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50189323
PNG
(CHEMBL3827220)
Show SMILES O=C(NCCCCCc1ccccc1)Oc1cccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
Show InChI InChI=1S/C31H30N4O5/c36-30-16-14-25-13-15-27(19-29(25)40-30)38-22-26-21-35(34-33-26)20-24-11-7-12-28(18-24)39-31(37)32-17-6-2-5-10-23-8-3-1-4-9-23/h1,3-4,7-9,11-16,18-19,21H,2,5-6,10,17,20,22H2,(H,32,37)
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n/an/a 43n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's meth...


J Med Chem 59: 6387-406 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00609
BindingDB Entry DOI: 10.7270/Q21G0P6Q
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50189326
PNG
(CHEMBL3827950)
Show SMILES O=C(NCCCCCc1ccccc1)Oc1ccc(cc1)-n1cc(COc2ccc3ccc(=O)oc3c2)nn1
Show InChI InChI=1S/C30H28N4O5/c35-29-17-11-23-10-14-27(19-28(23)39-29)37-21-24-20-34(33-32-24)25-12-15-26(16-13-25)38-30(36)31-18-6-2-5-9-22-7-3-1-4-8-22/h1,3-4,7-8,10-17,19-20H,2,5-6,9,18,21H2,(H,31,36)
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n/an/a 1.23E+3n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's meth...


J Med Chem 59: 6387-406 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00609
BindingDB Entry DOI: 10.7270/Q21G0P6Q
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50189327
PNG
(CHEMBL3828281)
Show SMILES O=C(NCCCCCc1ccccc1)Oc1cccc(c1)-n1cc(COc2ccc3ccc(=O)oc3c2)nn1
Show InChI InChI=1S/C30H28N4O5/c35-29-16-14-23-13-15-26(19-28(23)39-29)37-21-24-20-34(33-32-24)25-11-7-12-27(18-25)38-30(36)31-17-6-2-5-10-22-8-3-1-4-9-22/h1,3-4,7-9,11-16,18-20H,2,5-6,10,17,21H2,(H,31,36)
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n/an/a 15n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's meth...


J Med Chem 59: 6387-406 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00609
BindingDB Entry DOI: 10.7270/Q21G0P6Q
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50189324
PNG
(CHEMBL3828696)
Show SMILES CCCCCCCNC(=O)Oc1ccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
Show InChI InChI=1S/C27H30N4O5/c1-2-3-4-5-6-15-28-27(33)35-23-11-7-20(8-12-23)17-31-18-22(29-30-31)19-34-24-13-9-21-10-14-26(32)36-25(21)16-24/h7-14,16,18H,2-6,15,17,19H2,1H3,(H,28,33)
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n/an/a 16n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's meth...


J Med Chem 59: 6387-406 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00609
BindingDB Entry DOI: 10.7270/Q21G0P6Q
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50189325
PNG
(CHEMBL3827284)
Show SMILES CCCCCCCNC(=O)Oc1cccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
Show InChI InChI=1S/C27H30N4O5/c1-2-3-4-5-6-14-28-27(33)35-24-9-7-8-20(15-24)17-31-18-22(29-30-31)19-34-23-12-10-21-11-13-26(32)36-25(21)16-23/h7-13,15-16,18H,2-6,14,17,19H2,1H3,(H,28,33)
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n/an/a 78n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's meth...


J Med Chem 59: 6387-406 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00609
BindingDB Entry DOI: 10.7270/Q21G0P6Q
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50189323
PNG
(CHEMBL3827220)
Show SMILES O=C(NCCCCCc1ccccc1)Oc1cccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
Show InChI InChI=1S/C31H30N4O5/c36-30-16-14-25-13-15-27(19-29(25)40-30)38-22-26-21-35(34-33-26)20-24-11-7-12-28(18-24)39-31(37)32-17-6-2-5-10-23-8-3-1-4-9-23/h1,3-4,7-9,11-16,18-19,21H,2,5-6,10,17,20,22H2,(H,32,37)
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n/an/a 157n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method


J Med Chem 59: 6387-406 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00609
BindingDB Entry DOI: 10.7270/Q21G0P6Q
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50189324
PNG
(CHEMBL3828696)
Show SMILES CCCCCCCNC(=O)Oc1ccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
Show InChI InChI=1S/C27H30N4O5/c1-2-3-4-5-6-15-28-27(33)35-23-11-7-20(8-12-23)17-31-18-22(29-30-31)19-34-24-13-9-21-10-14-26(32)36-25(21)16-24/h7-14,16,18H,2-6,15,17,19H2,1H3,(H,28,33)
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n/an/a 354n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method


J Med Chem 59: 6387-406 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00609
BindingDB Entry DOI: 10.7270/Q21G0P6Q
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50189325
PNG
(CHEMBL3827284)
Show SMILES CCCCCCCNC(=O)Oc1cccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
Show InChI InChI=1S/C27H30N4O5/c1-2-3-4-5-6-14-28-27(33)35-24-9-7-8-20(15-24)17-31-18-22(29-30-31)19-34-23-12-10-21-11-13-26(32)36-25(21)16-23/h7-13,15-16,18H,2-6,14,17,19H2,1H3,(H,28,33)
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n/an/a 109n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method


J Med Chem 59: 6387-406 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00609
BindingDB Entry DOI: 10.7270/Q21G0P6Q
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50189326
PNG
(CHEMBL3827950)
Show SMILES O=C(NCCCCCc1ccccc1)Oc1ccc(cc1)-n1cc(COc2ccc3ccc(=O)oc3c2)nn1
Show InChI InChI=1S/C30H28N4O5/c35-29-17-11-23-10-14-27(19-28(23)39-29)37-21-24-20-34(33-32-24)25-12-15-26(16-13-25)38-30(36)31-18-6-2-5-9-22-7-3-1-4-8-22/h1,3-4,7-8,10-17,19-20H,2,5-6,9,18,21H2,(H,31,36)
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n/an/a 236n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method


J Med Chem 59: 6387-406 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00609
BindingDB Entry DOI: 10.7270/Q21G0P6Q
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50189327
PNG
(CHEMBL3828281)
Show SMILES O=C(NCCCCCc1ccccc1)Oc1cccc(c1)-n1cc(COc2ccc3ccc(=O)oc3c2)nn1
Show InChI InChI=1S/C30H28N4O5/c35-29-16-14-23-13-15-26(19-28(23)39-29)37-21-24-20-34(33-32-24)25-11-7-12-27(18-25)38-30(36)31-17-6-2-5-10-22-8-3-1-4-9-22/h1,3-4,7-9,11-16,18-20H,2,5-6,10,17,21H2,(H,31,36)
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n/an/a 209n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method


J Med Chem 59: 6387-406 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00609
BindingDB Entry DOI: 10.7270/Q21G0P6Q
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50189323
PNG
(CHEMBL3827220)
Show SMILES O=C(NCCCCCc1ccccc1)Oc1cccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
Show InChI InChI=1S/C31H30N4O5/c36-30-16-14-25-13-15-27(19-29(25)40-30)38-22-26-21-35(34-33-26)20-24-11-7-12-28(18-24)39-31(37)32-17-6-2-5-10-23-8-3-1-4-9-23/h1,3-4,7-9,11-16,18-19,21H,2,5-6,10,17,20,22H2,(H,32,37)
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n/an/a 28n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition...


J Med Chem 59: 6387-406 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00609
BindingDB Entry DOI: 10.7270/Q21G0P6Q
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50189324
PNG
(CHEMBL3828696)
Show SMILES CCCCCCCNC(=O)Oc1ccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
Show InChI InChI=1S/C27H30N4O5/c1-2-3-4-5-6-15-28-27(33)35-23-11-7-20(8-12-23)17-31-18-22(29-30-31)19-34-24-13-9-21-10-14-26(32)36-25(21)16-24/h7-14,16,18H,2-6,15,17,19H2,1H3,(H,28,33)
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n/an/a 55n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition...


J Med Chem 59: 6387-406 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00609
BindingDB Entry DOI: 10.7270/Q21G0P6Q
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50189325
PNG
(CHEMBL3827284)
Show SMILES CCCCCCCNC(=O)Oc1cccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
Show InChI InChI=1S/C27H30N4O5/c1-2-3-4-5-6-14-28-27(33)35-24-9-7-8-20(15-24)17-31-18-22(29-30-31)19-34-23-12-10-21-11-13-26(32)36-25(21)16-23/h7-13,15-16,18H,2-6,14,17,19H2,1H3,(H,28,33)
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n/an/a 33n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition...


J Med Chem 59: 6387-406 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00609
BindingDB Entry DOI: 10.7270/Q21G0P6Q
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50189326
PNG
(CHEMBL3827950)
Show SMILES O=C(NCCCCCc1ccccc1)Oc1ccc(cc1)-n1cc(COc2ccc3ccc(=O)oc3c2)nn1
Show InChI InChI=1S/C30H28N4O5/c35-29-17-11-23-10-14-27(19-28(23)39-29)37-21-24-20-34(33-32-24)25-12-15-26(16-13-25)38-30(36)31-18-6-2-5-9-22-7-3-1-4-8-22/h1,3-4,7-8,10-17,19-20H,2,5-6,9,18,21H2,(H,31,36)
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n/an/a 43n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition...


J Med Chem 59: 6387-406 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00609
BindingDB Entry DOI: 10.7270/Q21G0P6Q
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50189327
PNG
(CHEMBL3828281)
Show SMILES O=C(NCCCCCc1ccccc1)Oc1cccc(c1)-n1cc(COc2ccc3ccc(=O)oc3c2)nn1
Show InChI InChI=1S/C30H28N4O5/c35-29-16-14-23-13-15-26(19-28(23)39-29)37-21-24-20-34(33-32-24)25-11-7-12-27(18-25)38-30(36)31-17-6-2-5-10-22-8-3-1-4-9-22/h1,3-4,7-9,11-16,18-20H,2,5-6,10,17,21H2,(H,31,36)
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n/an/a 45n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition...


J Med Chem 59: 6387-406 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00609
BindingDB Entry DOI: 10.7270/Q21G0P6Q
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50190122
PNG
(CHEMBL3828375)
Show SMILES CC(C)=CCC\C(C)=C\C[C@@H]1C[C@@]2(CC=C(C)C)C(O)=C(OC(=O)c3ccc(O)c(O)c3)C(=O)[C@](CC=C(C)C)(C2=O)[C@@]1(C)CCC=C(C)C
Show InChI InChI=1S/C43H58O7/c1-27(2)13-11-15-31(9)16-18-33-26-42(23-20-29(5)6)37(46)36(50-39(48)32-17-19-34(44)35(45)25-32)38(47)43(40(42)49,24-21-30(7)8)41(33,10)22-12-14-28(3)4/h13-14,16-17,19-21,25,33,44-46H,11-12,15,18,22-24,26H2,1-10H3/b31-16+/t33-,41+,42+,43-/m1/s1
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n/an/a 7.60E+3n/an/an/an/an/an/a



Shanghai University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of c-MET (unknown origin) by caliper mobility shift assay


Bioorg Med Chem 24: 4120-4128 (2016)


Article DOI: 10.1016/j.bmc.2016.06.054
BindingDB Entry DOI: 10.7270/Q2K939FP
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50190150
PNG
(CHEMBL3827209)
Show SMILES CSc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccc(C)c3O[C@@H]4[C@H]([C@@H]4c23)C(O)=O)cc1
Show InChI InChI=1S/C27H35NO5S/c1-15-6-11-20(21-22-23(26(30)31)25(22)33-24(15)21)16(2)32-14-18(29)13-28-27(3,4)12-17-7-9-19(34-5)10-8-17/h6-11,16,18,22-23,25,28-29H,12-14H2,1-5H3,(H,30,31)/t16-,18-,22+,23+,25+/m1/s1
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n/an/a 39n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay


Bioorg Med Chem Lett 26: 4077-80 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.073
BindingDB Entry DOI: 10.7270/Q29S1SZS
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50190152
PNG
(CHEMBL3827259)
Show SMILES C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccc(C)c2O[C@@H]3[C@H]([C@@H]3c12)C(O)=O
Show InChI InChI=1S/C30H35NO5/c1-17-9-12-23(24-25-26(29(33)34)28(25)36-27(17)24)18(2)35-16-22(32)15-31-30(3,4)14-19-10-11-20-7-5-6-8-21(20)13-19/h5-13,18,22,25-26,28,31-32H,14-16H2,1-4H3,(H,33,34)/t18-,22-,25+,26+,28+/m1/s1
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n/an/a 7.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay


Bioorg Med Chem Lett 26: 4077-80 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.073
BindingDB Entry DOI: 10.7270/Q29S1SZS
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50189290
PNG
(CHEMBL3828149 | US9597326, Compound 9)
Show SMILES COc1ccc(CCc2cnc3c(N)nc4cc(ccc4c3c2)C(=O)C(F)(F)P(O)(O)=O)c(C)c1
Show InChI InChI=1S/C24H22F2N3O5P/c1-13-9-17(34-2)7-5-15(13)4-3-14-10-19-18-8-6-16(22(30)24(25,26)35(31,32)33)11-20(18)29-23(27)21(19)28-12-14/h5-12H,3-4H2,1-2H3,(H2,27,29)(H2,31,32,33)
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n/an/an/an/a 390n/an/an/an/a



GlaxoSmithKline Biologicals SA; U.S. Army Medical Research and Materiel Command

US Patent


Assay Description
Human embryonic kidney 293 (HEK 293) cells were stably transfected with human TLR7 and an NF-kB-driven luciferase reporter vector (pNifty-Luciferase)...


US Patent US9597326 (2017)


Article DOI: 10.1021/jm050723z
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50189291
PNG
(CHEMBL3827959 | US9597326, Compound 14)
Show SMILES COc1ccc(CCc2cnc3c(N)nc4cc(ccc4c3c2)C(=O)P(O)(O)=O)c(C)c1
Show InChI InChI=1S/C23H22N3O5P/c1-13-9-17(31-2)7-5-15(13)4-3-14-10-19-18-8-6-16(23(27)32(28,29)30)11-20(18)26-22(24)21(19)25-12-14/h5-12H,3-4H2,1-2H3,(H2,24,26)(H2,28,29,30)
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n/an/an/an/a 5.60E+3n/an/an/an/a



Genomics Institute of Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 hrs by luciferase reporter gene assay


J Med Chem 59: 5868-78 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00489
BindingDB Entry DOI: 10.7270/Q2JH3P4Z
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50189291
PNG
(CHEMBL3827959 | US9597326, Compound 14)
Show SMILES COc1ccc(CCc2cnc3c(N)nc4cc(ccc4c3c2)C(=O)P(O)(O)=O)c(C)c1
Show InChI InChI=1S/C23H22N3O5P/c1-13-9-17(31-2)7-5-15(13)4-3-14-10-19-18-8-6-16(23(27)32(28,29)30)11-20(18)26-22(24)21(19)25-12-14/h5-12H,3-4H2,1-2H3,(H2,24,26)(H2,28,29,30)
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n/an/an/an/a 885n/an/an/an/a



GlaxoSmithKline Biologicals SA; U.S. Army Medical Research and Materiel Command

US Patent


Assay Description
Human embryonic kidney 293 (HEK 293) cells were stably transfected with human TLR7 and an NF-kB-driven luciferase reporter vector (pNifty-Luciferase)...


US Patent US9597326 (2017)


Article DOI: 10.1021/jm050723z
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50190159
PNG
(CHEMBL3827356)
Show SMILES C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc(Cl)c(F)c1)c1ccc(C)c2O[C@H]3[C@@H]([C@H]3c12)C(O)=O
Show InChI InChI=1S/C26H31ClFNO5/c1-13-5-7-17(20-21-22(25(31)32)24(21)34-23(13)20)14(2)33-12-16(30)11-29-26(3,4)10-15-6-8-18(27)19(28)9-15/h5-9,14,16,21-22,24,29-30H,10-12H2,1-4H3,(H,31,32)/t14-,16-,21-,22-,24-/m1/s1
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UniChem

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n/an/a 77n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay


Bioorg Med Chem Lett 26: 4077-80 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.073
BindingDB Entry DOI: 10.7270/Q29S1SZS
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50189290
PNG
(CHEMBL3828149 | US9597326, Compound 9)
Show SMILES COc1ccc(CCc2cnc3c(N)nc4cc(ccc4c3c2)C(=O)C(F)(F)P(O)(O)=O)c(C)c1
Show InChI InChI=1S/C24H22F2N3O5P/c1-13-9-17(34-2)7-5-15(13)4-3-14-10-19-18-8-6-16(22(30)24(25,26)35(31,32)33)11-20(18)29-23(27)21(19)28-12-14/h5-12H,3-4H2,1-2H3,(H2,27,29)(H2,31,32,33)
PDB

UniProtKB/SwissProt

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UniChem

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n/an/an/an/a 390n/an/an/an/a



Genomics Institute of Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 hrs by luciferase reporter gene assay


J Med Chem 59: 5868-78 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00489
BindingDB Entry DOI: 10.7270/Q2JH3P4Z
More data for this
Ligand-Target Pair