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26 similar compounds to monomer 50122318

Compile data set for download or QSAR
Wt: 372.4
BDBM50131224
Wt: 346.3
BDBM50131229
Wt: 319.3
BDBM50122328
Wt: 428.3
BDBM50122329
Wt: 374.3
BDBM50122330
Wt: 374.3
BDBM50122332
Wt: 385.8
BDBM50122312
Wt: 395.4
BDBM50122313
Wt: 435.3
BDBM50122314
Wt: 370.3
BDBM50122315
Wt: 420.3
BDBM50122316
Wt: 382.3
BDBM50122317
Wt: 418.4
BDBM50122319
Wt: 433.5
BDBM50122322
Wt: 596.7
BDBM50122323
Displayed 1 to 15 (of 26 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 56 hits for monomerid = 50131224,50131229,50122328,50122329,50122330,50122332,50122312,50122313,50122314,50122315,50122316,50122317,50122319,50122322,50122323   
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
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50131224
PNG
(CHEMBL3634783 | US9260425, 505)
Show SMILES Cc1cncc(n1)-c1cc2c(n[nH]c2cn1)-c1cccc(n1)N1CCNCC1
Show InChI InChI=1S/C20H20N8/c1-13-10-22-11-18(24-13)16-9-14-17(12-23-16)26-27-20(14)15-3-2-4-19(25-15)28-7-5-21-6-8-28/h2-4,9-12,21H,5-8H2,1H3,(H,26,27)
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US Patent
0.0100n/an/an/an/an/an/a7.2n/a



Genetech, Inc.

US Patent


Assay Description
PIM-1, PIM-2, and PIM-3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J....


US Patent US9260425 (2016)


BindingDB Entry DOI: 10.7270/Q2RR1X3X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50131224
PNG
(CHEMBL3634783 | US9260425, 505)
Show SMILES Cc1cncc(n1)-c1cc2c(n[nH]c2cn1)-c1cccc(n1)N1CCNCC1
Show InChI InChI=1S/C20H20N8/c1-13-10-22-11-18(24-13)16-9-14-17(12-23-16)26-27-20(14)15-3-2-4-19(25-15)28-7-5-21-6-8-28/h2-4,9-12,21H,5-8H2,1H3,(H,26,27)
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0.0100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins


Bioorg Med Chem Lett 25: 5258-64 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.052
BindingDB Entry DOI: 10.7270/Q2TT4SR7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50131224
PNG
(CHEMBL3634783 | US9260425, 505)
Show SMILES Cc1cncc(n1)-c1cc2c(n[nH]c2cn1)-c1cccc(n1)N1CCNCC1
Show InChI InChI=1S/C20H20N8/c1-13-10-22-11-18(24-13)16-9-14-17(12-23-16)26-27-20(14)15-3-2-4-19(25-15)28-7-5-21-6-8-28/h2-4,9-12,21H,5-8H2,1H3,(H,26,27)
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0.0100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins


Bioorg Med Chem Lett 25: 5258-64 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.052
BindingDB Entry DOI: 10.7270/Q2TT4SR7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM50131224
PNG
(CHEMBL3634783 | US9260425, 505)
Show SMILES Cc1cncc(n1)-c1cc2c(n[nH]c2cn1)-c1cccc(n1)N1CCNCC1
Show InChI InChI=1S/C20H20N8/c1-13-10-22-11-18(24-13)16-9-14-17(12-23-16)26-27-20(14)15-3-2-4-19(25-15)28-7-5-21-6-8-28/h2-4,9-12,21H,5-8H2,1H3,(H,26,27)
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0.0490n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins


Bioorg Med Chem Lett 25: 5258-64 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.052
BindingDB Entry DOI: 10.7270/Q2TT4SR7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50131229
PNG
(CHEMBL3634773 | US9260425, 368)
Show SMILES C1CN(CCN1)c1cccc(n1)-c1n[nH]c2cnc(cc12)-n1ccnc1
Show InChI InChI=1S/C18H18N8/c1-2-14(22-16(3-1)25-7-4-19-5-8-25)18-13-10-17(26-9-6-20-12-26)21-11-15(13)23-24-18/h1-3,6,9-12,19H,4-5,7-8H2,(H,23,24)
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0.650n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins


Bioorg Med Chem Lett 25: 5258-64 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.052
BindingDB Entry DOI: 10.7270/Q2TT4SR7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50131229
PNG
(CHEMBL3634773 | US9260425, 368)
Show SMILES C1CN(CCN1)c1cccc(n1)-c1n[nH]c2cnc(cc12)-n1ccnc1
Show InChI InChI=1S/C18H18N8/c1-2-14(22-16(3-1)25-7-4-19-5-8-25)18-13-10-17(26-9-6-20-12-26)21-11-15(13)23-24-18/h1-3,6,9-12,19H,4-5,7-8H2,(H,23,24)
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1.80n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins


Bioorg Med Chem Lett 25: 5258-64 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.052
BindingDB Entry DOI: 10.7270/Q2TT4SR7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50131229
PNG
(CHEMBL3634773 | US9260425, 368)
Show SMILES C1CN(CCN1)c1cccc(n1)-c1n[nH]c2cnc(cc12)-n1ccnc1
Show InChI InChI=1S/C18H18N8/c1-2-14(22-16(3-1)25-7-4-19-5-8-25)18-13-10-17(26-9-6-20-12-26)21-11-15(13)23-24-18/h1-3,6,9-12,19H,4-5,7-8H2,(H,23,24)
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1.82n/an/an/an/an/an/a7.2n/a



Genetech, Inc.

US Patent


Assay Description
PIM-1, PIM-2, and PIM-3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J....


US Patent US9260425 (2016)


BindingDB Entry DOI: 10.7270/Q2RR1X3X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM50131229
PNG
(CHEMBL3634773 | US9260425, 368)
Show SMILES C1CN(CCN1)c1cccc(n1)-c1n[nH]c2cnc(cc12)-n1ccnc1
Show InChI InChI=1S/C18H18N8/c1-2-14(22-16(3-1)25-7-4-19-5-8-25)18-13-10-17(26-9-6-20-12-26)21-11-15(13)23-24-18/h1-3,6,9-12,19H,4-5,7-8H2,(H,23,24)
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5.40n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins


Bioorg Med Chem Lett 25: 5258-64 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.052
BindingDB Entry DOI: 10.7270/Q2TT4SR7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3 (mGlu3)


(Rattus norvegicus (Rat))
BDBM50122312
PNG
(CHEMBL3617504)
Show SMILES C[C@@H]1CN(C(=O)c2cc(COc3cccc(Cl)c3)nn12)c1ccc(F)cc1
Show InChI InChI=1/C20H17ClFN3O2/c1-13-11-24(17-7-5-15(22)6-8-17)20(26)19-10-16(23-25(13)19)12-27-18-4-2-3-14(21)9-18/h2-10,13H,11-12H2,1H3/t13-/s2
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n/an/a 1.62E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3 (mGlu3)


(Rattus norvegicus (Rat))
BDBM50122313
PNG
(CHEMBL3617512)
Show SMILES CCOc1ccc(OCc2cc3C(=O)N(C[C@@H](C)n3n2)c2ccc(F)cc2)cc1
Show InChI InChI=1/C22H22FN3O3/c1-3-28-19-8-10-20(11-9-19)29-14-17-12-21-22(27)25(13-15(2)26(21)24-17)18-6-4-16(23)5-7-18/h4-12,15H,3,13-14H2,1-2H3/t15-/s2
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n/an/a 1.16E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3 (mGlu3)


(Rattus norvegicus (Rat))
BDBM50122314
PNG
(CHEMBL3617513)
Show SMILES C[C@@H]1CN(C(=O)c2cc(COc3ccc(OC(F)(F)F)cc3)nn12)c1ccc(F)cc1
Show InChI InChI=1/C21H17F4N3O3/c1-13-11-27(16-4-2-14(22)3-5-16)20(29)19-10-15(26-28(13)19)12-30-17-6-8-18(9-7-17)31-21(23,24)25/h2-10,13H,11-12H2,1H3/t13-/s2
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n/an/a 4.07E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3 (mGlu3)


(Rattus norvegicus (Rat))
BDBM50122315
PNG
(CHEMBL3617514)
Show SMILES C[C@@H]1CN(C(=O)c2cc(COc3ncccc3F)nn12)c1ccc(F)cc1
Show InChI InChI=1/C19H16F2N4O2/c1-12-10-24(15-6-4-13(20)5-7-15)19(26)17-9-14(23-25(12)17)11-27-18-16(21)3-2-8-22-18/h2-9,12H,10-11H2,1H3/t12-/s2
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n/an/a 1.10E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3 (mGlu3)


(Rattus norvegicus (Rat))
BDBM50122316
PNG
(CHEMBL3617515)
Show SMILES C[C@@H]1CN(C(=O)c2cc(COc3ncccc3C(F)(F)F)nn12)c1ccc(F)cc1
Show InChI InChI=1/C20H16F4N4O2/c1-12-10-27(15-6-4-13(21)5-7-15)19(29)17-9-14(26-28(12)17)11-30-18-16(20(22,23)24)3-2-8-25-18/h2-9,12H,10-11H2,1H3/t12-/s2
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n/an/a 2.94E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3 (mGlu3)


(Rattus norvegicus (Rat))
BDBM50122317
PNG
(CHEMBL3617516)
Show SMILES COc1cccnc1OCc1cc2C(=O)N(C[C@@H](C)n2n1)c1ccc(F)cc1
Show InChI InChI=1/C20H19FN4O3/c1-13-11-24(16-7-5-14(21)6-8-16)20(26)17-10-15(23-25(13)17)12-28-19-18(27-2)4-3-9-22-19/h3-10,13H,11-12H2,1-2H3/t13-/s2
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n/an/a 6.76E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50122313
PNG
(CHEMBL3617512)
Show SMILES CCOc1ccc(OCc2cc3C(=O)N(C[C@@H](C)n3n2)c2ccc(F)cc2)cc1
Show InChI InChI=1/C22H22FN3O3/c1-3-28-19-8-10-20(11-9-19)29-14-17-12-21-22(27)25(13-15(2)26(21)24-17)18-6-4-16(23)5-7-18/h4-12,15H,3,13-14H2,1-2H3/t15-/s2
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n/an/an/an/a>3.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50122314
PNG
(CHEMBL3617513)
Show SMILES C[C@@H]1CN(C(=O)c2cc(COc3ccc(OC(F)(F)F)cc3)nn12)c1ccc(F)cc1
Show InChI InChI=1/C21H17F4N3O3/c1-13-11-27(16-4-2-14(22)3-5-16)20(29)19-10-15(26-28(13)19)12-30-17-6-8-18(9-7-17)31-21(23,24)25/h2-10,13H,11-12H2,1H3/t13-/s2
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n/an/an/an/a>3.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50122315
PNG
(CHEMBL3617514)
Show SMILES C[C@@H]1CN(C(=O)c2cc(COc3ncccc3F)nn12)c1ccc(F)cc1
Show InChI InChI=1/C19H16F2N4O2/c1-12-10-24(15-6-4-13(20)5-7-15)19(26)17-9-14(23-25(12)17)11-27-18-16(21)3-2-8-22-18/h2-9,12H,10-11H2,1H3/t12-/s2
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n/an/an/an/a 4.30E+3n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50122316
PNG
(CHEMBL3617515)
Show SMILES C[C@@H]1CN(C(=O)c2cc(COc3ncccc3C(F)(F)F)nn12)c1ccc(F)cc1
Show InChI InChI=1/C20H16F4N4O2/c1-12-10-27(15-6-4-13(21)5-7-15)19(29)17-9-14(26-28(12)17)11-30-18-16(20(22,23)24)3-2-8-25-18/h2-9,12H,10-11H2,1H3/t12-/s2
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n/an/an/an/a>3.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50122317
PNG
(CHEMBL3617516)
Show SMILES COc1cccnc1OCc1cc2C(=O)N(C[C@@H](C)n2n1)c1ccc(F)cc1
Show InChI InChI=1/C20H19FN4O3/c1-13-11-24(16-7-5-14(21)6-8-16)20(26)17-10-15(23-25(13)17)12-28-19-18(27-2)4-3-9-22-19/h3-10,13H,11-12H2,1-2H3/t13-/s2
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n/an/an/an/a>3.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50122312
PNG
(CHEMBL3617504)
Show SMILES C[C@@H]1CN(C(=O)c2cc(COc3cccc(Cl)c3)nn12)c1ccc(F)cc1
Show InChI InChI=1/C20H17ClFN3O2/c1-13-11-24(17-7-5-15(22)6-8-17)20(26)19-10-16(23-25(13)19)12-27-18-4-2-3-14(21)9-18/h2-10,13H,11-12H2,1H3/t13-/s2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3 (mGlu3)


(Rattus norvegicus (Rat))
BDBM50122317
PNG
(CHEMBL3617516)
Show SMILES COc1cccnc1OCc1cc2C(=O)N(C[C@@H](C)n2n1)c1ccc(F)cc1
Show InChI InChI=1/C20H19FN4O3/c1-13-11-24(16-7-5-14(21)6-8-16)20(26)17-10-15(23-25(13)17)12-28-19-18(27-2)4-3-9-22-19/h3-10,13H,11-12H2,1-2H3/t13-/s2
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n/an/a 6.76E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3 (mGlu3)


(Rattus norvegicus (Rat))
BDBM50122316
PNG
(CHEMBL3617515)
Show SMILES C[C@@H]1CN(C(=O)c2cc(COc3ncccc3C(F)(F)F)nn12)c1ccc(F)cc1
Show InChI InChI=1/C20H16F4N4O2/c1-12-10-27(15-6-4-13(21)5-7-15)19(29)17-9-14(26-28(12)17)11-30-18-16(20(22,23)24)3-2-8-25-18/h2-9,12H,10-11H2,1H3/t12-/s2
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n/an/a 2.95E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3 (mGlu3)


(Rattus norvegicus (Rat))
BDBM50122315
PNG
(CHEMBL3617514)
Show SMILES C[C@@H]1CN(C(=O)c2cc(COc3ncccc3F)nn12)c1ccc(F)cc1
Show InChI InChI=1/C19H16F2N4O2/c1-12-10-24(15-6-4-13(20)5-7-15)19(26)17-9-14(23-25(12)17)11-27-18-16(21)3-2-8-22-18/h2-9,12H,10-11H2,1H3/t12-/s2
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n/an/a 1.10E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3 (mGlu3)


(Rattus norvegicus (Rat))
BDBM50122313
PNG
(CHEMBL3617512)
Show SMILES CCOc1ccc(OCc2cc3C(=O)N(C[C@@H](C)n3n2)c2ccc(F)cc2)cc1
Show InChI InChI=1/C22H22FN3O3/c1-3-28-19-8-10-20(11-9-19)29-14-17-12-21-22(27)25(13-15(2)26(21)24-17)18-6-4-16(23)5-7-18/h4-12,15H,3,13-14H2,1-2H3/t15-/s2
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n/an/a 1.15E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3 (mGlu3)


(Rattus norvegicus (Rat))
BDBM50122314
PNG
(CHEMBL3617513)
Show SMILES C[C@@H]1CN(C(=O)c2cc(COc3ccc(OC(F)(F)F)cc3)nn12)c1ccc(F)cc1
Show InChI InChI=1/C21H17F4N3O3/c1-13-11-27(16-4-2-14(22)3-5-16)20(29)19-10-15(26-28(13)19)12-30-17-6-8-18(9-7-17)31-21(23,24)25/h2-10,13H,11-12H2,1H3/t13-/s2
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n/an/a 4.07E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50122319
PNG
(CHEMBL3622150)
Show SMILES CCn1c(cc2c1nc(Nc1cc(C)[nH]n1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C22H26N8O/c1-4-29-16(22(31)30(13-5-6-13)14-7-8-14)10-15-19-18(23-11-28(19)3)20(25-21(15)29)24-17-9-12(2)26-27-17/h9-11,13-14H,4-8H2,1-3H3,(H2,24,25,26,27)
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n/an/a 1.90n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant TYK2 (unknown origin) by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00226
BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50122322
PNG
(CHEMBL3622147)
Show SMILES CCn1c(cc2c1nc(Nc1nc(C)n(C)n1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C22H27N9O/c1-5-30-16(21(32)31(13-6-7-13)14-8-9-14)10-15-18-17(23-11-28(18)3)19(25-20(15)30)26-22-24-12(2)29(4)27-22/h10-11,13-14H,5-9H2,1-4H3,(H,25,26,27)
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n/an/a 33n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00226
BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50122323
PNG
(CHEMBL3622146)
Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(s1)C(=O)N1CCS(=O)(=O)CC1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C27H32N8O4S2/c1-4-34-19(25(36)35(16-5-6-16)17-7-8-17)13-18-21-20(28-14-32(21)3)23(30-24(18)34)31-27-29-15(2)22(40-27)26(37)33-9-11-41(38,39)12-10-33/h13-14,16-17H,4-12H2,1-3H3,(H,29,30,31)
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00226
BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50122319
PNG
(CHEMBL3622150)
Show SMILES CCn1c(cc2c1nc(Nc1cc(C)[nH]n1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C22H26N8O/c1-4-29-16(22(31)30(13-5-6-13)14-7-8-14)10-15-19-18(23-11-28(19)3)20(25-21(15)29)24-17-9-12(2)26-27-17/h9-11,13-14H,4-8H2,1-3H3,(H2,24,25,26,27)
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n/an/a 87n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK3 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00226
BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50122322
PNG
(CHEMBL3622147)
Show SMILES CCn1c(cc2c1nc(Nc1nc(C)n(C)n1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C22H27N9O/c1-5-30-16(21(32)31(13-6-7-13)14-8-9-14)10-15-18-17(23-11-28(18)3)19(25-20(15)30)26-22-24-12(2)29(4)27-22/h10-11,13-14H,5-9H2,1-4H3,(H,25,26,27)
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n/an/a 3.80E+3n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK3 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00226
BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50122323
PNG
(CHEMBL3622146)
Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(s1)C(=O)N1CCS(=O)(=O)CC1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C27H32N8O4S2/c1-4-34-19(25(36)35(16-5-6-16)17-7-8-17)13-18-21-20(28-14-32(21)3)23(30-24(18)34)31-27-29-15(2)22(40-27)26(37)33-9-11-41(38,39)12-10-33/h13-14,16-17H,4-12H2,1-3H3,(H,29,30,31)
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n/an/a 31n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK3 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00226
BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50122319
PNG
(CHEMBL3622150)
Show SMILES CCn1c(cc2c1nc(Nc1cc(C)[nH]n1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C22H26N8O/c1-4-29-16(22(31)30(13-5-6-13)14-7-8-14)10-15-19-18(23-11-28(19)3)20(25-21(15)29)24-17-9-12(2)26-27-17/h9-11,13-14H,4-8H2,1-3H3,(H2,24,25,26,27)
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n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00226
BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50122322
PNG
(CHEMBL3622147)
Show SMILES CCn1c(cc2c1nc(Nc1nc(C)n(C)n1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C22H27N9O/c1-5-30-16(21(32)31(13-6-7-13)14-8-9-14)10-15-18-17(23-11-28(18)3)19(25-20(15)30)26-22-24-12(2)29(4)27-22/h10-11,13-14H,5-9H2,1-4H3,(H,25,26,27)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00226
BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50122323
PNG
(CHEMBL3622146)
Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(s1)C(=O)N1CCS(=O)(=O)CC1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C27H32N8O4S2/c1-4-34-19(25(36)35(16-5-6-16)17-7-8-17)13-18-21-20(28-14-32(21)3)23(30-24(18)34)31-27-29-15(2)22(40-27)26(37)33-9-11-41(38,39)12-10-33/h13-14,16-17H,4-12H2,1-3H3,(H,29,30,31)
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n/an/a 48n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00226
BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50122319
PNG
(CHEMBL3622150)
Show SMILES CCn1c(cc2c1nc(Nc1cc(C)[nH]n1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C22H26N8O/c1-4-29-16(22(31)30(13-5-6-13)14-7-8-14)10-15-19-18(23-11-28(19)3)20(25-21(15)29)24-17-9-12(2)26-27-17/h9-11,13-14H,4-8H2,1-3H3,(H2,24,25,26,27)
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n/an/a 1.20n/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method


ACS Med Chem Lett 6: 850-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00226
BindingDB Entry DOI: 10.7270/Q2CJ8G8Z
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50122330
PNG
(CHEMBL3622446)
Show SMILES Cc1nnc2CCc3cc(ccc3-n12)-c1cncc(c1)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1/C19H17F3N4O/c1-11-24-25-17-6-4-13-7-12(3-5-16(13)26(11)17)14-8-15(10-23-9-14)18(2,27)19(20,21)22/h3,5,7-10,27H,4,6H2,1-2H3/t18-/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Nav1.5 (unknown origin)


ACS Med Chem Lett 6: 861-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00048
BindingDB Entry DOI: 10.7270/Q2K939BB
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (Human))
BDBM50122329
PNG
(CHEMBL3622448)
Show SMILES C[C@@](O)(c1cncc(c1)-c1ccc-2c(CCc3nnc(n-23)C(F)(F)F)c1)C(F)(F)F
Show InChI InChI=1/C19H14F6N4O/c1-17(30,19(23,24)25)13-7-12(8-26-9-13)10-2-4-14-11(6-10)3-5-15-27-28-16(29(14)15)18(20,21)22/h2,4,6-9,30H,3,5H2,1H3/t17-/s2
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n/an/a>8.33E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol


ACS Med Chem Lett 6: 861-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00048
BindingDB Entry DOI: 10.7270/Q2K939BB
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50122332
PNG
(CHEMBL3622445)
Show SMILES Cc1nnc2CCc3cc(ccc3-n12)-c1cncc(c1)[C@](C)(O)C(F)(F)F
Show InChI InChI=1/C19H17F3N4O/c1-11-24-25-17-6-4-13-7-12(3-5-16(13)26(11)17)14-8-15(10-23-9-14)18(2,27)19(20,21)22/h3,5,7-10,27H,4,6H2,1-2H3/t18-/s2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


ACS Med Chem Lett 6: 861-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00048
BindingDB Entry DOI: 10.7270/Q2K939BB
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (Human))
BDBM50122328
PNG
(CHEMBL3622438)
Show SMILES CNC(=O)c1cncc(c1)-c1ccc-2c(CCc3nnc(C)n-23)c1
Show InChI InChI=1S/C18H17N5O/c1-11-21-22-17-6-4-13-7-12(3-5-16(13)23(11)17)14-8-15(10-20-9-14)18(24)19-2/h3,5,7-10H,4,6H2,1-2H3,(H,19,24)
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n/an/a>8.33E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol


ACS Med Chem Lett 6: 861-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00048
BindingDB Entry DOI: 10.7270/Q2K939BB
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (Human))
BDBM50122332
PNG
(CHEMBL3622445)
Show SMILES Cc1nnc2CCc3cc(ccc3-n12)-c1cncc(c1)[C@](C)(O)C(F)(F)F
Show InChI InChI=1/C19H17F3N4O/c1-11-24-25-17-6-4-13-7-12(3-5-16(13)26(11)17)14-8-15(10-23-9-14)18(2,27)19(20,21)22/h3,5,7-10,27H,4,6H2,1-2H3/t18-/s2
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n/an/a 4.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol


ACS Med Chem Lett 6: 861-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00048
BindingDB Entry DOI: 10.7270/Q2K939BB
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50122332
PNG
(CHEMBL3622445)
Show SMILES Cc1nnc2CCc3cc(ccc3-n12)-c1cncc(c1)[C@](C)(O)C(F)(F)F
Show InChI InChI=1/C19H17F3N4O/c1-11-24-25-17-6-4-13-7-12(3-5-16(13)26(11)17)14-8-15(10-23-9-14)18(2,27)19(20,21)22/h3,5,7-10,27H,4,6H2,1-2H3/t18-/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP17 expressed in COS7 cells assessed as DHEA level after 3 hrs by EIA assay in presence of 360 nM 17-hydroxypregnenolone


ACS Med Chem Lett 6: 861-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00048
BindingDB Entry DOI: 10.7270/Q2K939BB
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (Human))
BDBM50122330
PNG
(CHEMBL3622446)
Show SMILES Cc1nnc2CCc3cc(ccc3-n12)-c1cncc(c1)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1/C19H17F3N4O/c1-11-24-25-17-6-4-13-7-12(3-5-16(13)26(11)17)14-8-15(10-23-9-14)18(2,27)19(20,21)22/h3,5,7-10,27H,4,6H2,1-2H3/t18-/s2
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n/an/a>8.33E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol


ACS Med Chem Lett 6: 861-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00048
BindingDB Entry DOI: 10.7270/Q2K939BB
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50122330
PNG
(CHEMBL3622446)
Show SMILES Cc1nnc2CCc3cc(ccc3-n12)-c1cncc(c1)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1/C19H17F3N4O/c1-11-24-25-17-6-4-13-7-12(3-5-16(13)26(11)17)14-8-15(10-23-9-14)18(2,27)19(20,21)22/h3,5,7-10,27H,4,6H2,1-2H3/t18-/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]MK0499 from human ERG


ACS Med Chem Lett 6: 861-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00048
BindingDB Entry DOI: 10.7270/Q2K939BB
More data for this
Ligand-Target Pair
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50122330
PNG
(CHEMBL3622446)
Show SMILES Cc1nnc2CCc3cc(ccc3-n12)-c1cncc(c1)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1/C19H17F3N4O/c1-11-24-25-17-6-4-13-7-12(3-5-16(13)26(11)17)14-8-15(10-23-9-14)18(2,27)19(20,21)22/h3,5,7-10,27H,4,6H2,1-2H3/t18-/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Cav1.2 (unknown origin)


ACS Med Chem Lett 6: 861-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00048
BindingDB Entry DOI: 10.7270/Q2K939BB
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM50122330
PNG
(CHEMBL3622446)
Show SMILES Cc1nnc2CCc3cc(ccc3-n12)-c1cncc(c1)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1/C19H17F3N4O/c1-11-24-25-17-6-4-13-7-12(3-5-16(13)26(11)17)14-8-15(10-23-9-14)18(2,27)19(20,21)22/h3,5,7-10,27H,4,6H2,1-2H3/t18-/s2
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n/an/a 109n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticostero...


ACS Med Chem Lett 6: 861-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00048
BindingDB Entry DOI: 10.7270/Q2K939BB
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM50122332
PNG
(CHEMBL3622445)
Show SMILES Cc1nnc2CCc3cc(ccc3-n12)-c1cncc(c1)[C@](C)(O)C(F)(F)F
Show InChI InChI=1/C19H17F3N4O/c1-11-24-25-17-6-4-13-7-12(3-5-16(13)26(11)17)14-8-15(10-23-9-14)18(2,27)19(20,21)22/h3,5,7-10,27H,4,6H2,1-2H3/t18-/s2
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n/an/a 64n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticostero...


ACS Med Chem Lett 6: 861-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00048
BindingDB Entry DOI: 10.7270/Q2K939BB
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM50122328
PNG
(CHEMBL3622438)
Show SMILES CNC(=O)c1cncc(c1)-c1ccc-2c(CCc3nnc(C)n-23)c1
Show InChI InChI=1S/C18H17N5O/c1-11-21-22-17-6-4-13-7-12(3-5-16(13)23(11)17)14-8-15(10-20-9-14)18(24)19-2/h3,5,7-10H,4,6H2,1-2H3,(H,19,24)
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n/an/a>8.33E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticostero...


ACS Med Chem Lett 6: 861-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00048
BindingDB Entry DOI: 10.7270/Q2K939BB
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM50122329
PNG
(CHEMBL3622448)
Show SMILES C[C@@](O)(c1cncc(c1)-c1ccc-2c(CCc3nnc(n-23)C(F)(F)F)c1)C(F)(F)F
Show InChI InChI=1/C19H14F6N4O/c1-17(30,19(23,24)25)13-7-12(8-26-9-13)10-2-4-14-11(6-10)3-5-15-27-28-16(29(14)15)18(20,21)22/h2,4,6-9,30H,3,5H2,1H3/t17-/s2
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n/an/a 476n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticostero...


ACS Med Chem Lett 6: 861-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00048
BindingDB Entry DOI: 10.7270/Q2K939BB
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50122332
PNG
(CHEMBL3622445)
Show SMILES Cc1nnc2CCc3cc(ccc3-n12)-c1cncc(c1)[C@](C)(O)C(F)(F)F
Show InChI InChI=1/C19H17F3N4O/c1-11-24-25-17-6-4-13-7-12(3-5-16(13)26(11)17)14-8-15(10-23-9-14)18(2,27)19(20,21)22/h3,5,7-10,27H,4,6H2,1-2H3/t18-/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CYP19


ACS Med Chem Lett 6: 861-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00048
BindingDB Entry DOI: 10.7270/Q2K939BB
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3 (mGlu3)


(Rattus norvegicus (Rat))
BDBM50122312
PNG
(CHEMBL3617504)
Show SMILES C[C@@H]1CN(C(=O)c2cc(COc3cccc(Cl)c3)nn12)c1ccc(F)cc1
Show InChI InChI=1/C20H17ClFN3O2/c1-13-11-24(17-7-5-15(22)6-8-17)20(26)19-10-16(23-25(13)19)12-27-18-4-2-3-14(21)9-18/h2-10,13H,11-12H2,1H3/t13-/s2
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n/an/a 1.62E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
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