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Compile Data Set for Download or QSAR

Found 82 hits with Last Name = 'ahmad' and Initial = 'k'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206464
PNG
(CHEMBL3926452)
Show SMILES O=C1N(Cc2ccco2)\C(S\C1=C/c1ccccn1)=N\c1ccccc1
Show InChI InChI=1S/C20H15N3O2S/c24-19-18(13-16-9-4-5-11-21-16)26-20(22-15-7-2-1-3-8-15)23(19)14-17-10-6-12-25-17/h1-13H,14H2/b18-13-,22-20-
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390n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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580 -35.6n/an/an/an/an/a7.525



Piramed Pharma



Assay Description
Mammalian target of rapamycin (mTOR) was assayed by monitoring phosphorylation of GFP-4EBP using a homogeneous time-resolved fluorescence resonance e...


J Med Chem 51: 5522-32 (2008)


Article DOI: 10.1021/jm800295d
BindingDB Entry DOI: 10.7270/Q2222S23
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206462
PNG
(CHEMBL3913125)
Show SMILES COc1ccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc1OC
Show InChI InChI=1S/C23H20N2O4S/c1-27-19-11-10-16(13-20(19)28-2)14-21-22(26)25(15-18-9-6-12-29-18)23(30-21)24-17-7-4-3-5-8-17/h3-14H,15H2,1-2H3/b21-14-,24-23-
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680n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206460
PNG
(CHEMBL3968421)
Show SMILES COc1ccc(OC)c(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)c1
Show InChI InChI=1S/C23H20N2O4S/c1-27-18-10-11-20(28-2)16(13-18)14-21-22(26)25(15-19-9-6-12-29-19)23(30-21)24-17-7-4-3-5-8-17/h3-14H,15H2,1-2H3/b21-14-,24-23-
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690n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206468
PNG
(CHEMBL3976958)
Show SMILES Oc1ccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc1
Show InChI InChI=1S/C21H16N2O3S/c24-17-10-8-15(9-11-17)13-19-20(25)23(14-18-7-4-12-26-18)21(27-19)22-16-5-2-1-3-6-16/h1-13,24H,14H2/b19-13-,22-21-
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730n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206465
PNG
(CHEMBL3957420)
Show SMILES COc1cc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc(OC)c1OC
Show InChI InChI=1S/C24H22N2O5S/c1-28-19-12-16(13-20(29-2)22(19)30-3)14-21-23(27)26(15-18-10-7-11-31-18)24(32-21)25-17-8-5-4-6-9-17/h4-14H,15H2,1-3H3/b21-14-,25-24-
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1.05E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206458
PNG
(CHEMBL3939464)
Show SMILES COc1ccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc1
Show InChI InChI=1S/C22H18N2O3S/c1-26-18-11-9-16(10-12-18)14-20-21(25)24(15-19-8-5-13-27-19)22(28-20)23-17-6-3-2-4-7-17/h2-14H,15H2,1H3/b20-14-,23-22-
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2.07E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206470
PNG
(CHEMBL3930972)
Show SMILES Cc1ccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc1
Show InChI InChI=1S/C22H18N2O2S/c1-16-9-11-17(12-10-16)14-20-21(25)24(15-19-8-5-13-26-19)22(27-20)23-18-6-3-2-4-7-18/h2-14H,15H2,1H3/b20-14-,23-22-
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2.82E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206467
PNG
(CHEMBL516894)
Show SMILES Cc1ncc(n1CCn1cc(nn1)-c1ccccn1)[N+]([O-])=O
Show InChI InChI=1S/C13H13N7O2/c1-10-15-8-13(20(21)22)19(10)7-6-18-9-12(16-17-18)11-4-2-3-5-14-11/h2-5,8-9H,6-7H2,1H3
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2.88E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206466
PNG
(CHEMBL3986107)
Show SMILES Clc1cccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)c1
Show InChI InChI=1S/C21H15ClN2O2S/c22-16-7-4-6-15(12-16)13-19-20(25)24(14-18-10-5-11-26-18)21(27-19)23-17-8-2-1-3-9-17/h1-13H,14H2/b19-13-,23-21-
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3.16E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50375309
PNG
(BAY-5360 | Flagyl | Flagyl 375 | Flagyl ER | Flagy...)
Show SMILES Cc1ncc(n1CCO)[N+]([O-])=O
Show InChI InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
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3.30E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206456
PNG
(CHEMBL3981295)
Show SMILES [O-][N+](=O)c1cccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)c1
Show InChI InChI=1S/C21H15N3O4S/c25-20-19(13-15-6-4-9-17(12-15)24(26)27)29-21(22-16-7-2-1-3-8-16)23(20)14-18-10-5-11-28-18/h1-13H,14H2/b19-13-,22-21-
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3.56E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206457
PNG
(CHEMBL3906260)
Show SMILES CCOc1ccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc1
Show InChI InChI=1S/C23H20N2O3S/c1-2-27-19-12-10-17(11-13-19)15-21-22(26)25(16-20-9-6-14-28-20)23(29-21)24-18-7-4-3-5-8-18/h3-15H,2,16H2,1H3/b21-15-,24-23-
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4.66E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206472
PNG
(CHEMBL3958486)
Show SMILES CC(C)Oc1ccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc1
Show InChI InChI=1S/C24H22N2O3S/c1-17(2)29-20-12-10-18(11-13-20)15-22-23(27)26(16-21-9-6-14-28-21)24(30-22)25-19-7-4-3-5-8-19/h3-15,17H,16H2,1-2H3/b22-15-,25-24-
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5.68E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206471
PNG
(CHEMBL3968932)
Show SMILES Clc1ccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc1
Show InChI InChI=1S/C21H15ClN2O2S/c22-16-10-8-15(9-11-16)13-19-20(25)24(14-18-7-4-12-26-18)21(27-19)23-17-5-2-1-3-6-17/h1-13H,14H2/b19-13-,23-21-
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6.23E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206469
PNG
(CHEMBL3948765)
Show SMILES O=C1N(Cc2ccco2)\C(S\C1=C/c1ccccc1)=N\c1ccccc1
Show InChI InChI=1S/C21H16N2O2S/c24-20-19(14-16-8-3-1-4-9-16)26-21(22-17-10-5-2-6-11-17)23(20)15-18-12-7-13-25-18/h1-14H,15H2/b19-14-,22-21-
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1.09E+4n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206459
PNG
(CHEMBL3957509)
Show SMILES [O-][N+](=O)c1ccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc1
Show InChI InChI=1S/C21H15N3O4S/c25-20-19(13-15-8-10-17(11-9-15)24(26)27)29-21(22-16-5-2-1-3-6-16)23(20)14-18-7-4-12-28-18/h1-13H,14H2/b19-13-,22-21-
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1.61E+4n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206463
PNG
(CHEMBL3897298)
Show SMILES O=C1N(Cc2ccco2)\C(S\C1=C/c1ccc2OCOc2c1)=N\c1ccccc1
Show InChI InChI=1S/C22H16N2O4S/c25-21-20(12-15-8-9-18-19(11-15)28-14-27-18)29-22(23-16-5-2-1-3-6-16)24(21)13-17-7-4-10-26-17/h1-12H,13-14H2/b20-12-,23-22-
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2.70E+4n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206461
PNG
(CHEMBL3941140)
Show SMILES O=C1CS\C(=N/c2ccccc2)N1Cc1ccco1
Show InChI InChI=1S/C14H12N2O2S/c17-13-10-19-14(15-11-5-2-1-3-6-11)16(13)9-12-7-4-8-18-12/h1-8H,9-10H2/b15-14-
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3.37E+5n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), alpha Mutant (H1047R)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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n/an/a 3n/an/an/an/a7.522



Piramed Pharma



Assay Description
Test compounds were added to reaction buffer containing yttrium silicate (Ysi) polylysine SPA beads (Amersham), and the enzyme was added to the assay...


J Med Chem 51: 5522-32 (2008)


Article DOI: 10.1021/jm800295d
BindingDB Entry DOI: 10.7270/Q2222S23
More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), alpha Mutant (E545K)


(Homo sapiens (Human)-Homo sapiens (human))
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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n/an/a 3n/an/an/an/a7.522



Piramed Pharma



Assay Description
Test compounds were added to reaction buffer containing yttrium silicate (Ysi) polylysine SPA beads (Amersham), and the enzyme was added to the assay...


J Med Chem 51: 5522-32 (2008)


Article DOI: 10.1021/jm800295d
BindingDB Entry DOI: 10.7270/Q2222S23
More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (human)-Homo sapiens (Human))
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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n/an/a 3n/an/an/an/a7.522



Piramed Pharma



Assay Description
Test compounds were added to reaction buffer containing yttrium silicate (Ysi) polylysine SPA beads (Amersham), and the enzyme was added to the assay...


J Med Chem 51: 5522-32 (2008)


Article DOI: 10.1021/jm800295d
BindingDB Entry DOI: 10.7270/Q2222S23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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n/an/a 3n/an/an/an/a7.522



Piramed Pharma



Assay Description
Test compounds were added to reaction buffer containing yttrium silicate (Ysi) polylysine SPA beads (Amersham), and the enzyme was added to the assay...


J Med Chem 51: 5522-32 (2008)


Article DOI: 10.1021/jm800295d
BindingDB Entry DOI: 10.7270/Q2222S23
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM25021
PNG
(3-{6-[(dimethylamino)methyl]-4-(morpholin-4-yl)thi...)
Show SMILES CN(C)Cc1cc2nc(nc(N3CCOCC3)c2s1)-c1cccc(O)c1
Show InChI InChI=1S/C19H22N4O2S/c1-22(2)12-15-11-16-17(26-15)19(23-6-8-25-9-7-23)21-18(20-16)13-4-3-5-14(24)10-13/h3-5,10-11,24H,6-9,12H2,1-2H3
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n/an/a 3n/an/an/an/a7.522



Piramed Pharma



Assay Description
Test compounds were added to reaction buffer containing yttrium silicate (Ysi) polylysine SPA beads (Amersham), and the enzyme was added to the assay...


J Med Chem 51: 5522-32 (2008)


Article DOI: 10.1021/jm800295d
BindingDB Entry DOI: 10.7270/Q2222S23
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM25022
PNG
(3-(6-{[(2-methoxyethyl)(methyl)amino]methyl}-4-(mo...)
Show SMILES COCCN(C)Cc1cc2nc(nc(N3CCOCC3)c2s1)-c1cccc(O)c1
Show InChI InChI=1S/C21H26N4O3S/c1-24(6-9-27-2)14-17-13-18-19(29-17)21(25-7-10-28-11-8-25)23-20(22-18)15-4-3-5-16(26)12-15/h3-5,12-13,26H,6-11,14H2,1-2H3
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n/an/a 4n/an/an/an/a7.522



Piramed Pharma



Assay Description
Test compounds were added to reaction buffer containing yttrium silicate (Ysi) polylysine SPA beads (Amersham), and the enzyme was added to the assay...


J Med Chem 51: 5522-32 (2008)


Article DOI: 10.1021/jm800295d
BindingDB Entry DOI: 10.7270/Q2222S23
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM25019
PNG
(3-[6-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimid...)
Show SMILES Cc1cc2nc(nc(N3CCOCC3)c2s1)-c1cccc(O)c1
Show InChI InChI=1S/C17H17N3O2S/c1-11-9-14-15(23-11)17(20-5-7-22-8-6-20)19-16(18-14)12-3-2-4-13(21)10-12/h2-4,9-10,21H,5-8H2,1H3
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n/an/a 6n/an/an/an/a7.522



Piramed Pharma



Assay Description
Test compounds were added to reaction buffer containing yttrium silicate (Ysi) polylysine SPA beads (Amersham), and the enzyme was added to the assay...


J Med Chem 51: 5522-32 (2008)


Article DOI: 10.1021/jm800295d
BindingDB Entry DOI: 10.7270/Q2222S23
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM25024
PNG
(3-(6-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4-...)
Show SMILES OCCN1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc(O)c2)CC1
Show InChI InChI=1S/C23H29N5O3S/c29-11-8-26-4-6-27(7-5-26)16-19-15-20-21(32-19)23(28-9-12-31-13-10-28)25-22(24-20)17-2-1-3-18(30)14-17/h1-3,14-15,29-30H,4-13,16H2
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n/an/a 7n/an/an/an/a7.522



Piramed Pharma



Assay Description
Test compounds were added to reaction buffer containing yttrium silicate (Ysi) polylysine SPA beads (Amersham), and the enzyme was added to the assay...


J Med Chem 51: 5522-32 (2008)


Article DOI: 10.1021/jm800295d
BindingDB Entry DOI: 10.7270/Q2222S23
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM25018
PNG
(3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phe...)
Show SMILES Oc1cccc(c1)-c1nc(N2CCOCC2)c2sccc2n1
Show InChI InChI=1S/C16H15N3O2S/c20-12-3-1-2-11(10-12)15-17-13-4-9-22-14(13)16(18-15)19-5-7-21-8-6-19/h1-4,9-10,20H,5-8H2
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n/an/a 8n/an/an/an/a7.522



Piramed Pharma



Assay Description
Test compounds were added to reaction buffer containing yttrium silicate (Ysi) polylysine SPA beads (Amersham), and the enzyme was added to the assay...


J Med Chem 51: 5522-32 (2008)


Article DOI: 10.1021/jm800295d
BindingDB Entry DOI: 10.7270/Q2222S23
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM25023
PNG
(3-{6-[(4-methylpiperazin-1-yl)methyl]-4-(morpholin...)
Show SMILES CN1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc(O)c2)CC1
Show InChI InChI=1S/C22H27N5O2S/c1-25-5-7-26(8-6-25)15-18-14-19-20(30-18)22(27-9-11-29-12-10-27)24-21(23-19)16-3-2-4-17(28)13-16/h2-4,13-14,28H,5-12,15H2,1H3
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n/an/a 10n/an/an/an/a7.522



Piramed Pharma



Assay Description
Test compounds were added to reaction buffer containing yttrium silicate (Ysi) polylysine SPA beads (Amersham), and the enzyme was added to the assay...


J Med Chem 51: 5522-32 (2008)


Article DOI: 10.1021/jm800295d
BindingDB Entry DOI: 10.7270/Q2222S23
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM25020
PNG
(3-[7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimid...)
Show SMILES Cc1csc2c(nc(nc12)-c1cccc(O)c1)N1CCOCC1
Show InChI InChI=1S/C17H17N3O2S/c1-11-10-23-15-14(11)18-16(12-3-2-4-13(21)9-12)19-17(15)20-5-7-22-8-6-20/h2-4,9-10,21H,5-8H2,1H3
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n/an/a 21n/an/an/an/a7.522



Piramed Pharma



Assay Description
Test compounds were added to reaction buffer containing yttrium silicate (Ysi) polylysine SPA beads (Amersham), and the enzyme was added to the assay...


J Med Chem 51: 5522-32 (2008)


Article DOI: 10.1021/jm800295d
BindingDB Entry DOI: 10.7270/Q2222S23
More data for this
Ligand-Target Pair
p110β/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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n/an/a 33n/an/an/an/a7.522



Piramed Pharma



Assay Description
Test compounds were added to reaction buffer containing yttrium silicate (Ysi) polylysine SPA beads (Amersham), and the enzyme was added to the assay...


J Med Chem 51: 5522-32 (2008)


Article DOI: 10.1021/jm800295d
BindingDB Entry DOI: 10.7270/Q2222S23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM25027
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methylpiperazin-1-yl)...)
Show SMILES CN1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7OS/c1-28-5-7-29(8-6-28)15-16-13-20-21(32-16)23(30-9-11-31-12-10-30)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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n/an/a 44n/an/an/an/a7.522



Piramed Pharma



Assay Description
Test compounds were added to reaction buffer containing yttrium silicate (Ysi) polylysine SPA beads (Amersham), and the enzyme was added to the assay...


J Med Chem 51: 5522-32 (2008)


Article DOI: 10.1021/jm800295d
BindingDB Entry DOI: 10.7270/Q2222S23
More data for this
Ligand-Target Pair
PI3-kinase subunit gamma


(Homo sapiens (human))
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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n/an/a 75n/an/an/an/a7.522



Piramed Pharma



Assay Description
Test compounds were added to reaction buffer containing yttrium silicate (Ysi) polylysine SPA beads (Amersham), and the enzyme was added to the assay...


J Med Chem 51: 5522-32 (2008)


Article DOI: 10.1021/jm800295d
BindingDB Entry DOI: 10.7270/Q2222S23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM25025
PNG
(4-[2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]...)
Show SMILES C1CN(CCO1)c1nc(nc2ccsc12)-c1cccc2[nH]ncc12
Show InChI InChI=1S/C17H15N5OS/c1-2-11(12-10-18-21-13(12)3-1)16-19-14-4-9-24-15(14)17(20-16)22-5-7-23-8-6-22/h1-4,9-10H,5-8H2,(H,18,21)
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n/an/a 102n/an/an/an/a7.522



Piramed Pharma



Assay Description
Test compounds were added to reaction buffer containing yttrium silicate (Ysi) polylysine SPA beads (Amersham), and the enzyme was added to the assay...


J Med Chem 51: 5522-32 (2008)


Article DOI: 10.1021/jm800295d
BindingDB Entry DOI: 10.7270/Q2222S23
More data for this
Ligand-Target Pair
Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing beta polypeptide


(Homo sapiens (human))
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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n/an/a 670n/an/an/an/a7.522



Piramed Pharma



Assay Description
Test compounds were added to reaction buffer containing yttrium silicate (Ysi) polylysine SPA beads (Amersham), and the enzyme was added to the assay...


J Med Chem 51: 5522-32 (2008)


Article DOI: 10.1021/jm800295d
BindingDB Entry DOI: 10.7270/Q2222S23
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM25026
PNG
(4-[2-(1H-indazol-6-yl)thieno[3,2-d]pyrimidin-4-yl]...)
Show SMILES C1CN(CCO1)c1nc(nc2ccsc12)-c1ccc2cn[nH]c2c1
Show InChI InChI=1S/C17H15N5OS/c1-2-12-10-18-21-14(12)9-11(1)16-19-13-3-8-24-15(13)17(20-16)22-4-6-23-7-5-22/h1-3,8-10H,4-7H2,(H,18,21)
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n/an/a 2.45E+3n/an/an/an/a7.522



Piramed Pharma



Assay Description
Test compounds were added to reaction buffer containing yttrium silicate (Ysi) polylysine SPA beads (Amersham), and the enzyme was added to the assay...


J Med Chem 51: 5522-32 (2008)


Article DOI: 10.1021/jm800295d
BindingDB Entry DOI: 10.7270/Q2222S23
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase catalytic subunit type 3


(Homo sapiens (human))
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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Piramed Pharma



Assay Description
Test compounds were added to reaction buffer containing yttrium silicate (Ysi) polylysine SPA beads (Amersham), and the enzyme was added to the assay...


J Med Chem 51: 5522-32 (2008)


Article DOI: 10.1021/jm800295d
BindingDB Entry DOI: 10.7270/Q2222S23
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50028478
PNG
(CHEMBL3335666)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O4/c1-25(2,3)17-9-7-15(8-10-17)22(29)28-21-12-11-18(26)14-20(21)23(30)27-19-6-4-5-16(13-19)24(31)32/h4-14H,1-3H3,(H,27,30)(H,28,29)(H,31,32)
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n/an/a 1.23E+4n/an/an/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in human HeLa cells assessed as inhibition of receptor activation by BSEP promoter-driven firefly lucifera...


J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50028479
PNG
(CHEMBL3335668)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)c(c1)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C26H26N2O5/c1-26(2,3)18-10-8-16(9-11-18)23(29)28-22-13-12-20(33-4)15-21(22)24(30)27-19-7-5-6-17(14-19)25(31)32/h5-15H,1-4H3,(H,27,30)(H,28,29)(H,31,32)
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n/an/a 1.51E+4n/an/an/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in human HeLa cells assessed as inhibition of receptor activation by BSEP promoter-driven firefly lucifera...


J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50028447
PNG
(CHEMBL3335672)
Show SMILES COc1ccc(C(=O)Nc2cccc(c2)C(O)=O)c(NC(=O)c2ccc(cc2)C(C)(C)C)c1
Show InChI InChI=1S/C26H26N2O5/c1-26(2,3)18-10-8-16(9-11-18)23(29)28-22-15-20(33-4)12-13-21(22)24(30)27-19-7-5-6-17(14-19)25(31)32/h5-15H,1-4H3,(H,27,30)(H,28,29)(H,31,32)
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n/an/an/an/a 3.00E+4n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Activity at TGR5 in human NCI-H716 cells assessed as effect on intracellular cAMP accumulation incubated for 60 mins by HTR-FRET assay


J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50028447
PNG
(CHEMBL3335672)
Show SMILES COc1ccc(C(=O)Nc2cccc(c2)C(O)=O)c(NC(=O)c2ccc(cc2)C(C)(C)C)c1
Show InChI InChI=1S/C26H26N2O5/c1-26(2,3)18-10-8-16(9-11-18)23(29)28-22-15-20(33-4)12-13-21(22)24(30)27-19-7-5-6-17(14-19)25(31)32/h5-15H,1-4H3,(H,27,30)(H,28,29)(H,31,32)
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n/an/an/an/a>1.00E+4n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Activity at GAL4-tagged PPARalpha (unknown origin) expressed in COS7 cells assessed as receptor transactivation by luciferase reporter gene assay


J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 85n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin) by reporter gene assay


J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 9.90E+4n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin) by coactivator recruitment assay


J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21724
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1...)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
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n/an/an/an/a 1.50E+4n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin) by coactivator recruitment assay


J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21724
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1...)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
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n/an/an/an/a 900n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin) by reporter gene assay


J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21674
PNG
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
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n/an/an/an/a 1.80E+4n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...


J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 160n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...


J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50011815
PNG
(CHEMBL3262947)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NCCCC(O)=O
Show InChI InChI=1S/C22H26N2O4/c1-22(2,3)16-12-10-15(11-13-16)20(27)24-18-8-5-4-7-17(18)21(28)23-14-6-9-19(25)26/h4-5,7-8,10-13H,6,9,14H2,1-3H3,(H,23,28)(H,24,27)(H,25,26)
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n/an/an/an/a 2.50E+3n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...


J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50011811
PNG
(CHEMBL3263247)
Show SMILES OC(=O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)c1
Show InChI InChI=1S/C25H18N2O4/c28-23(18-13-12-16-6-1-2-7-17(16)14-18)27-22-11-4-3-10-21(22)24(29)26-20-9-5-8-19(15-20)25(30)31/h1-15H,(H,26,29)(H,27,28)(H,30,31)
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n/an/an/an/a 1.50E+3n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...


J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50028448
PNG
(CHEMBL3335622)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C25H24N2O4/c1-25(2,3)18-13-11-16(12-14-18)22(28)27-21-10-5-4-9-20(21)23(29)26-19-8-6-7-17(15-19)24(30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H,30,31)
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n/an/an/an/a 280n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene ...


J Med Chem 57: 8035-55 (2014)


Article DOI: 10.1021/jm500937v
BindingDB Entry DOI: 10.7270/Q26H4K06
More data for this
Ligand-Target Pair
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