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Compile Data Set for Download or QSAR

Found 48 hits with Last Name = 'porcelli' and Initial = 'l'   
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
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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74n/an/an/an/an/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from N-terminal His-tagged human PPARgamma ligand binding domain expressed in Escherichia coli BL21 DE3 cells by sc...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM28762
PNG
((2R)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/m1/s1
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88n/an/an/an/an/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from N-terminal His-tagged human PPARgamma ligand binding domain expressed in Escherichia coli BL21 DE3 cells by sc...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM28763
PNG
((2S)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/m0/s1
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971n/an/an/an/an/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from N-terminal His-tagged human PPARgamma ligand binding domain expressed in Escherichia coli BL21 DE3 cells by sc...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50374722
PNG
(CHEMBL260499)
Show SMILES COc1ccc2CCC=C(CCCN3CCc4cc(OC)c(OC)cc4C3)c2c1 |t:8|
Show InChI InChI=1S/C25H31NO3/c1-27-22-10-9-19-7-4-6-18(23(19)16-22)8-5-12-26-13-11-20-14-24(28-2)25(29-3)15-21(20)17-26/h6,9-10,14-16H,4-5,7-8,11-13,17H2,1-3H3
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n/an/an/an/a 3.55E+4n/an/an/an/a



Universit£ degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells


Bioorg Med Chem 16: 362-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.039
BindingDB Entry DOI: 10.7270/Q2ST7QQS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50374723
PNG
(CHEMBL405448)
Show SMILES COc1ccc2CCC\C(=C/CCN3CCc4cc(OC)c(OC)cc4C3)c2c1
Show InChI InChI=1S/C25H31NO3/c1-27-22-10-9-19-7-4-6-18(23(19)16-22)8-5-12-26-13-11-20-14-24(28-2)25(29-3)15-21(20)17-26/h8-10,14-16H,4-7,11-13,17H2,1-3H3/b18-8+
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n/an/an/an/a 4.86E+3n/an/an/an/a



Universit£ degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells


Bioorg Med Chem 16: 362-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.039
BindingDB Entry DOI: 10.7270/Q2ST7QQS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50206310
PNG
(5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(OC)cccc4c5=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)
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n/an/an/an/a 2.00E+3n/an/an/an/a



Universit£ degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells


Bioorg Med Chem 16: 362-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.039
BindingDB Entry DOI: 10.7270/Q2ST7QQS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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n/an/an/an/a 8.00E+4n/an/an/an/a



Universit£ degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells


Bioorg Med Chem 16: 362-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.039
BindingDB Entry DOI: 10.7270/Q2ST7QQS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50048866
PNG
(1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-na...)
Show SMILES COc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3
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n/an/an/an/a 550n/an/an/an/a



Universit£ degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells


Bioorg Med Chem 16: 362-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.039
BindingDB Entry DOI: 10.7270/Q2ST7QQS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50374724
PNG
(CHEMBL408993)
Show SMILES [#6]-[#8]-c1cc2-[#6]-[#6]-[#7](-[#6]-[#6]\[#6]=[#6]-3\[#6]-[#6]-[#6]-[#6]-[#6]-3)-[#6]-c2cc1-[#8]-[#6]
Show InChI InChI=1S/C20H29NO2/c1-22-19-13-17-10-12-21(15-18(17)14-20(19)23-2)11-6-9-16-7-4-3-5-8-16/h9,13-14H,3-8,10-12,15H2,1-2H3
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n/an/an/an/a 1.52E+4n/an/an/an/a



Universit£ degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells


Bioorg Med Chem 16: 362-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.039
BindingDB Entry DOI: 10.7270/Q2ST7QQS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50353279
PNG
(CHEMBL1830683 | CHEMBL259582)
Show SMILES COc1cc2CCN(CCCC3CCCc4c(OC)cccc34)Cc2cc1OC
Show InChI InChI=1S/C25H33NO3/c1-27-23-11-5-9-21-18(7-4-10-22(21)23)8-6-13-26-14-12-19-15-24(28-2)25(29-3)16-20(19)17-26/h5,9,11,15-16,18H,4,6-8,10,12-14,17H2,1-3H3
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n/an/an/an/a 6.35E+3n/an/an/an/a



Universit£ degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells


Bioorg Med Chem 16: 362-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.039
BindingDB Entry DOI: 10.7270/Q2ST7QQS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50374726
PNG
(CHEMBL259367)
Show SMILES COc1ccc2C(CCCN3CCc4cc(OC)c(OC)cc4C3)CCCc2c1 |w:6.6|
Show InChI InChI=1S/C25H33NO3/c1-27-22-9-10-23-18(6-4-7-20(23)14-22)8-5-12-26-13-11-19-15-24(28-2)25(29-3)16-21(19)17-26/h9-10,14-16,18H,4-8,11-13,17H2,1-3H3
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n/an/an/an/a 8.15E+3n/an/an/an/a



Universit£ degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells


Bioorg Med Chem 16: 362-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.039
BindingDB Entry DOI: 10.7270/Q2ST7QQS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50374727
PNG
(CHEMBL405372)
Show SMILES COc1ccc2CCCC(CCCN3CCc4cc(OC)c(OC)cc4C3)c2c1 |w:9.9|
Show InChI InChI=1S/C25H33NO3/c1-27-22-10-9-19-7-4-6-18(23(19)16-22)8-5-12-26-13-11-20-14-24(28-2)25(29-3)15-21(20)17-26/h9-10,14-16,18H,4-8,11-13,17H2,1-3H3
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n/an/an/an/a 1.02E+4n/an/an/an/a



Universit£ degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells


Bioorg Med Chem 16: 362-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.039
BindingDB Entry DOI: 10.7270/Q2ST7QQS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50374728
PNG
(CHEMBL415560)
Show SMILES COc1cc2CCN(CCCC3=CCCc4c(OC)cccc34)Cc2cc1OC |t:11|
Show InChI InChI=1S/C25H31NO3/c1-27-23-11-5-9-21-18(7-4-10-22(21)23)8-6-13-26-14-12-19-15-24(28-2)25(29-3)16-20(19)17-26/h5,7,9,11,15-16H,4,6,8,10,12-14,17H2,1-3H3
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n/an/an/an/a 1.50E+4n/an/an/an/a



Universit£ degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells


Bioorg Med Chem 16: 362-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.039
BindingDB Entry DOI: 10.7270/Q2ST7QQS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50374729
PNG
(CHEMBL260377)
Show SMILES COc1ccc2C(CCCN3CCc4cc(OC)c(OC)cc4C3)=CCCc2c1 |c:25|
Show InChI InChI=1S/C25H31NO3/c1-27-22-9-10-23-18(6-4-7-20(23)14-22)8-5-12-26-13-11-19-15-24(28-2)25(29-3)16-21(19)17-26/h6,9-10,14-16H,4-5,7-8,11-13,17H2,1-3H3
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n/an/an/an/a 8.37E+4n/an/an/an/a



Universit£ degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells


Bioorg Med Chem 16: 362-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.039
BindingDB Entry DOI: 10.7270/Q2ST7QQS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50374730
PNG
(CHEMBL264424)
Show SMILES COc1cccc2\C(CCCc12)=C\CCN1CCCCC1
Show InChI InChI=1S/C19H27NO/c1-21-19-12-6-10-17-16(8-5-11-18(17)19)9-7-15-20-13-3-2-4-14-20/h6,9-10,12H,2-5,7-8,11,13-15H2,1H3/b16-9+
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n/an/an/an/a 8.20E+3n/an/an/an/a



Universit£ degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells


Bioorg Med Chem 16: 362-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.039
BindingDB Entry DOI: 10.7270/Q2ST7QQS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50374731
PNG
(CHEMBL260599)
Show SMILES COc1cc2CCN(CC\C=C3/CCCc4c(OC)cccc34)Cc2cc1OC
Show InChI InChI=1S/C25H31NO3/c1-27-23-11-5-9-21-18(7-4-10-22(21)23)8-6-13-26-14-12-19-15-24(28-2)25(29-3)16-20(19)17-26/h5,8-9,11,15-16H,4,6-7,10,12-14,17H2,1-3H3/b18-8+
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n/an/an/an/a 1.64E+3n/an/an/an/a



Universit£ degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells


Bioorg Med Chem 16: 362-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.039
BindingDB Entry DOI: 10.7270/Q2ST7QQS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/an/an/a 20n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50401008
PNG
(CHEMBL2206306)
Show SMILES CCCCCCCN(CCc1ccc(O[C@@H](Cc2ccccc2)C([O-])=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C31H36N2O4/c1-2-3-4-5-11-21-33(31-32-27-14-9-10-15-28(27)37-31)22-20-24-16-18-26(19-17-24)36-29(30(34)35)23-25-12-7-6-8-13-25/h6-10,12-19,29H,2-5,11,20-23H2,1H3,(H,34,35)/p-1/t29-/m0/s1
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n/an/an/an/a 1.70E+3n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50401009
PNG
(CHEMBL2206305)
Show SMILES CCCCCCCN(CCc1ccc(O[C@H](Cc2ccccc2)C([O-])=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C31H36N2O4/c1-2-3-4-5-11-21-33(31-32-27-14-9-10-15-28(27)37-31)22-20-24-16-18-26(19-17-24)36-29(30(34)35)23-25-12-7-6-8-13-25/h6-10,12-19,29H,2-5,11,20-23H2,1H3,(H,34,35)/p-1/t29-/m1/s1
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n/an/an/an/a 2.70E+3n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50401010
PNG
(CHEMBL2206304)
Show SMILES CCCCCCCN(CCc1ccc(OCC([O-])=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C24H30N2O4/c1-2-3-4-5-8-16-26(24-25-21-9-6-7-10-22(21)30-24)17-15-19-11-13-20(14-12-19)29-18-23(27)28/h6-7,9-14H,2-5,8,15-18H2,1H3,(H,27,28)/p-1
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n/an/an/an/a 800n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50401011
PNG
(CHEMBL2206303)
Show SMILES CCCCCCCN(CCc1ccc(O[C@@H](C)C([O-])=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C25H32N2O4/c1-3-4-5-6-9-17-27(25-26-22-10-7-8-11-23(22)31-25)18-16-20-12-14-21(15-13-20)30-19(2)24(28)29/h7-8,10-15,19H,3-6,9,16-18H2,1-2H3,(H,28,29)/p-1/t19-/m0/s1
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n/an/an/an/a 2.30E+3n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50401012
PNG
(CHEMBL2206302)
Show SMILES CCCCCCCN(CCc1ccc(O[C@H](C)C([O-])=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C25H32N2O4/c1-3-4-5-6-9-17-27(25-26-22-10-7-8-11-23(22)31-25)18-16-20-12-14-21(15-13-20)30-19(2)24(28)29/h7-8,10-15,19H,3-6,9,16-18H2,1-2H3,(H,28,29)/p-1/t19-/m1/s1
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n/an/an/an/a 150n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50401013
PNG
(CHEMBL477312)
Show SMILES CCCCCCCN(CCc1ccc(OC(C)(C)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C26H34N2O4/c1-4-5-6-7-10-18-28(25-27-22-11-8-9-12-23(22)31-25)19-17-20-13-15-21(16-14-20)32-26(2,3)24(29)30/h8-9,11-16H,4-7,10,17-19H2,1-3H3,(H,29,30)
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n/an/an/an/a 110n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM28763
PNG
((2S)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/m0/s1
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n/an/an/an/a 590n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM28762
PNG
((2R)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/m1/s1
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n/an/an/an/a 70n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM24566
PNG
(2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidi...)
Show SMILES Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C
Show InChI InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
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n/an/an/an/a 1.60E+3n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50401009
PNG
(CHEMBL2206305)
Show SMILES CCCCCCCN(CCc1ccc(O[C@H](Cc2ccccc2)C([O-])=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C31H36N2O4/c1-2-3-4-5-11-21-33(31-32-27-14-9-10-15-28(27)37-31)22-20-24-16-18-26(19-17-24)36-29(30(34)35)23-25-12-7-6-8-13-25/h6-10,12-19,29H,2-5,11,20-23H2,1H3,(H,34,35)/p-1/t29-/m1/s1
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n/an/an/an/a 1.72E+3n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50401010
PNG
(CHEMBL2206304)
Show SMILES CCCCCCCN(CCc1ccc(OCC([O-])=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C24H30N2O4/c1-2-3-4-5-8-16-26(24-25-21-9-6-7-10-22(21)30-24)17-15-19-11-13-20(14-12-19)29-18-23(27)28/h6-7,9-14H,2-5,8,15-18H2,1H3,(H,27,28)/p-1
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n/an/an/an/a 122n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50401011
PNG
(CHEMBL2206303)
Show SMILES CCCCCCCN(CCc1ccc(O[C@@H](C)C([O-])=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C25H32N2O4/c1-3-4-5-6-9-17-27(25-26-22-10-7-8-11-23(22)31-25)18-16-20-12-14-21(15-13-20)30-19(2)24(28)29/h7-8,10-15,19H,3-6,9,16-18H2,1-2H3,(H,28,29)/p-1/t19-/m0/s1
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n/an/an/an/a 620n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50401012
PNG
(CHEMBL2206302)
Show SMILES CCCCCCCN(CCc1ccc(O[C@H](C)C([O-])=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C25H32N2O4/c1-3-4-5-6-9-17-27(25-26-22-10-7-8-11-23(22)31-25)18-16-20-12-14-21(15-13-20)30-19(2)24(28)29/h7-8,10-15,19H,3-6,9,16-18H2,1-2H3,(H,28,29)/p-1/t19-/m1/s1
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n/an/an/an/a 25n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50401013
PNG
(CHEMBL477312)
Show SMILES CCCCCCCN(CCc1ccc(OC(C)(C)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C26H34N2O4/c1-4-5-6-7-10-18-28(25-27-22-11-8-9-12-23(22)31-25)19-17-20-13-15-21(16-14-20)32-26(2,3)24(29)30/h8-9,11-16H,4-7,10,17-19H2,1-3H3,(H,29,30)
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n/an/an/an/a 30n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM28763
PNG
((2S)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/m0/s1
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n/an/an/an/a 56n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM28762
PNG
((2R)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/m1/s1
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n/an/an/an/a 3n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/an/a 120n/an/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50401010
PNG
(CHEMBL2206304)
Show SMILES CCCCCCCN(CCc1ccc(OCC([O-])=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C24H30N2O4/c1-2-3-4-5-8-16-26(24-25-21-9-6-7-10-22(21)30-24)17-15-19-11-13-20(14-12-19)29-18-23(27)28/h6-7,9-14H,2-5,8,15-18H2,1H3,(H,27,28)/p-1
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n/an/an/a 7.70E+3n/an/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50401011
PNG
(CHEMBL2206303)
Show SMILES CCCCCCCN(CCc1ccc(O[C@@H](C)C([O-])=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C25H32N2O4/c1-3-4-5-6-9-17-27(25-26-22-10-7-8-11-23(22)31-25)18-16-20-12-14-21(15-13-20)30-19(2)24(28)29/h7-8,10-15,19H,3-6,9,16-18H2,1-2H3,(H,28,29)/p-1/t19-/m0/s1
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n/an/an/a 3.30E+3n/an/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50401012
PNG
(CHEMBL2206302)
Show SMILES CCCCCCCN(CCc1ccc(O[C@H](C)C([O-])=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C25H32N2O4/c1-3-4-5-6-9-17-27(25-26-22-10-7-8-11-23(22)31-25)18-16-20-12-14-21(15-13-20)30-19(2)24(28)29/h7-8,10-15,19H,3-6,9,16-18H2,1-2H3,(H,28,29)/p-1/t19-/m1/s1
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n/an/an/a 1.50E+3n/an/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50401013
PNG
(CHEMBL477312)
Show SMILES CCCCCCCN(CCc1ccc(OC(C)(C)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C26H34N2O4/c1-4-5-6-7-10-18-28(25-27-22-11-8-9-12-23(22)31-25)19-17-20-13-15-21(16-14-20)32-26(2,3)24(29)30/h8-9,11-16H,4-7,10,17-19H2,1-3H3,(H,29,30)
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n/an/an/a 4.50E+3n/an/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM28763
PNG
((2S)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/m0/s1
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n/an/an/a 2.00E+3n/an/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM28762
PNG
((2R)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/m1/s1
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n/an/an/a 270n/an/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50085041
PNG
(2-(4-(3-(4-acetyl-3-hydroxy-2-propylphenoxy)propox...)
Show SMILES CCCc1c(O)c(ccc1OCCCOc1ccc(OCC(O)=O)cc1)C(C)=O
Show InChI InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)
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n/an/an/an/a 21n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARdelta ligand binding domain expressed in COS-1 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50401010
PNG
(CHEMBL2206304)
Show SMILES CCCCCCCN(CCc1ccc(OCC([O-])=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C24H30N2O4/c1-2-3-4-5-8-16-26(24-25-21-9-6-7-10-22(21)30-24)17-15-19-11-13-20(14-12-19)29-18-23(27)28/h6-7,9-14H,2-5,8,15-18H2,1H3,(H,27,28)/p-1
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n/an/an/an/a 570n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARdelta ligand binding domain expressed in COS-1 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50401011
PNG
(CHEMBL2206303)
Show SMILES CCCCCCCN(CCc1ccc(O[C@@H](C)C([O-])=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C25H32N2O4/c1-3-4-5-6-9-17-27(25-26-22-10-7-8-11-23(22)31-25)18-16-20-12-14-21(15-13-20)30-19(2)24(28)29/h7-8,10-15,19H,3-6,9,16-18H2,1-2H3,(H,28,29)/p-1/t19-/m0/s1
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n/an/an/an/a 850n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARdelta ligand binding domain expressed in COS-1 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50401012
PNG
(CHEMBL2206302)
Show SMILES CCCCCCCN(CCc1ccc(O[C@H](C)C([O-])=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C25H32N2O4/c1-3-4-5-6-9-17-27(25-26-22-10-7-8-11-23(22)31-25)18-16-20-12-14-21(15-13-20)30-19(2)24(28)29/h7-8,10-15,19H,3-6,9,16-18H2,1-2H3,(H,28,29)/p-1/t19-/m1/s1
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n/an/an/an/a 130n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARdelta ligand binding domain expressed in COS-1 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50374721
PNG
(CHEMBL261802)
Show SMILES COc1cc2CCN(CCCC3=CCCc4cc(OC)c(OC)cc34)Cc2cc1OC |t:11|
Show InChI InChI=1S/C26H33NO4/c1-28-23-13-19-10-12-27(17-21(19)15-25(23)30-3)11-6-9-18-7-5-8-20-14-24(29-2)26(31-4)16-22(18)20/h7,13-16H,5-6,8-12,17H2,1-4H3
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n/an/an/an/a 3.16E+4n/an/an/an/a



Universit£ degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells


Bioorg Med Chem 16: 362-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.039
BindingDB Entry DOI: 10.7270/Q2ST7QQS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50401013
PNG
(CHEMBL477312)
Show SMILES CCCCCCCN(CCc1ccc(OC(C)(C)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C26H34N2O4/c1-4-5-6-7-10-18-28(25-27-22-11-8-9-12-23(22)31-25)19-17-20-13-15-21(16-14-20)32-26(2,3)24(29)30/h8-9,11-16H,4-7,10,17-19H2,1-3H3,(H,29,30)
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n/an/an/an/a 90n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARdelta ligand binding domain expressed in COS-1 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50338982
PNG
((R)-5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3...)
Show SMILES COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r|
Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1
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n/an/an/an/a 2.00E+4n/an/an/an/a



Universit£ degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells


Bioorg Med Chem 16: 362-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.039
BindingDB Entry DOI: 10.7270/Q2ST7QQS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50374720
PNG
(CHEMBL259366)
Show SMILES COc1cc2CCN(CCCC3CCCc4cc(OC)c(OC)cc34)Cc2cc1OC |w:11.10|
Show InChI InChI=1S/C26H35NO4/c1-28-23-13-19-10-12-27(17-21(19)15-25(23)30-3)11-6-9-18-7-5-8-20-14-24(29-2)26(31-4)16-22(18)20/h13-16,18H,5-12,17H2,1-4H3
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n/an/an/an/a 1.79E+4n/an/an/an/a



Universit£ degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells


Bioorg Med Chem 16: 362-73 (2008)


Article DOI: 10.1016/j.bmc.2007.09.039
BindingDB Entry DOI: 10.7270/Q2ST7QQS
More data for this
Ligand-Target Pair