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Compile Data Set for Download or QSAR

Found 9 hits with Last Name = 'jianming' 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))
BDBM50586288
PNG
(CHEMBL5070753)
Show SMILES OC(=O)c1nn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cc(Oc3ccccc3)ccc12
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n/an/a 24n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to PPARgamma (unknown origin) by lanthascreen TR-FRET assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00715
BindingDB Entry DOI: 10.7270/Q2H135XX
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50030474
PNG
(Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...)
Show SMILES CN(CCOc1ccc(CC2SC(=O)NC2=O)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/h2-9,15H,10-12H2,1H3,(H,20,22,23)
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n/an/a 90n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to PPARgamma (unknown origin) by lanthascreen TR-FRET assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00715
BindingDB Entry DOI: 10.7270/Q2H135XX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM147253
PNG
(US8957093, 73)
Show SMILES C[C@H](NC(=O)c1ccc2n(Cc3ccc(cc3)-c3ccccc3C(O)=O)c(C)c(C)c2c1)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C33H29N3O5/c1-20-22(3)35(19-23-8-10-25(11-9-23)28-6-4-5-7-29(28)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)24-12-15-27(16-13-24)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)/t21-/m0/s1
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n/an/a 154n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to PPARgamma (unknown origin) by lanthascreen TR-FRET assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00715
BindingDB Entry DOI: 10.7270/Q2H135XX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50586288
PNG
(CHEMBL5070753)
Show SMILES OC(=O)c1nn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cc(Oc3ccccc3)ccc12
PDB
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n/an/a 160n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PPARgamma (unknown origin) phosphorylation at pS273 residue


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00715
BindingDB Entry DOI: 10.7270/Q2H135XX
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM147253
PNG
(US8957093, 73)
Show SMILES C[C@H](NC(=O)c1ccc2n(Cc3ccc(cc3)-c3ccccc3C(O)=O)c(C)c(C)c2c1)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C33H29N3O5/c1-20-22(3)35(19-23-8-10-25(11-9-23)28-6-4-5-7-29(28)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)24-12-15-27(16-13-24)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)/t21-/m0/s1
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n/an/a 580n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PPARgamma (unknown origin) phosphorylation at pS273 residue


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00715
BindingDB Entry DOI: 10.7270/Q2H135XX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50030474
PNG
(Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...)
Show SMILES CN(CCOc1ccc(CC2SC(=O)NC2=O)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/h2-9,15H,10-12H2,1H3,(H,20,22,23)
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n/an/a 4.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PPARgamma (unknown origin) phosphorylation at pS273 residue


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00715
BindingDB Entry DOI: 10.7270/Q2H135XX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50586288
PNG
(CHEMBL5070753)
Show SMILES OC(=O)c1nn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cc(Oc3ccccc3)ccc12
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PC cid
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n/an/a 4.60E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CYP2C9 preincubated for 10 mins followed by NADPH addition and measured at 20 to 50 mins by LC-MS/MS analysis


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00715
BindingDB Entry DOI: 10.7270/Q2H135XX
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50030474
PNG
(Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...)
Show SMILES CN(CCOc1ccc(CC2SC(=O)NC2=O)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/h2-9,15H,10-12H2,1H3,(H,20,22,23)
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n/an/an/an/a 27n/an/an/an/a


TBA

Assay Description
Agonist activity at Gal4-fused PPARgamma (unknown origin) expressed in human U2OS cells co-transfected with pSG5 expression vector preincubated for 4...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00715
BindingDB Entry DOI: 10.7270/Q2H135XX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50586288
PNG
(CHEMBL5070753)
Show SMILES OC(=O)c1nn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cc(Oc3ccccc3)ccc12
PDB
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PC cid
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n/an/an/an/a>5.00E+4n/an/an/an/a


TBA

Assay Description
Agonist activity at Gal4-fused PPARgamma (unknown origin) expressed in human U2OS cells co-transfected with pSG5 expression vector preincubated for 4...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00715
BindingDB Entry DOI: 10.7270/Q2H135XX
More data for this
Ligand-Target Pair