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PubMed code 25408828

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
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
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50032895
PNG
(CHEMBL3342785)
Show SMILES Cc1nc(c(Cl)n1-c1ccc(cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1)-c1cc(F)c(CO)c(c1)S(C)(=O)=O)C(F)(F)F |(-.92,-28.2,;-.6,-26.69,;-1.64,-25.55,;-.87,-24.21,;.65,-24.53,;1.04,-23.04,;.81,-26.06,;2.14,-26.84,;2.14,-28.39,;3.48,-29.16,;4.81,-28.38,;4.81,-26.83,;3.47,-26.07,;3.46,-24.52,;2.22,-23.62,;2.69,-22.16,;4.23,-22.15,;4.71,-23.61,;6.17,-24.08,;6.49,-25.59,;7.96,-26.06,;9.1,-25.03,;10.57,-25.49,;11.71,-24.46,;13.17,-24.93,;11.38,-22.95,;12.79,-23.36,;8.77,-23.51,;7.31,-23.05,;6.14,-29.15,;6.14,-30.69,;7.47,-31.46,;7.48,-33,;8.81,-30.69,;10.15,-31.45,;10.15,-32.99,;8.8,-29.14,;7.47,-28.38,;10.13,-28.36,;11.47,-29.13,;9.35,-27.02,;10.9,-27.01,;-1.49,-22.81,;-.59,-21.56,;-3.02,-22.65,;-2.26,-21.47,)|
Show InChI InChI=1S/C28H19ClF7N5O4S/c1-14-38-25(27(31,32)33)26(29)40(14)21-8-5-16(17-9-20(30)19(13-42)24(11-17)46(2,43)44)10-22(21)41-23(12-37-39-41)15-3-6-18(7-4-15)45-28(34,35)36/h3-12,42H,13H2,1-2H3
PDB

UniProtKB/SwissProt

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PubMed
n/an/an/an/a 40n/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta expressed in CV1 cells after 20 hrs by luciferase reporter co-transfection assay

ACS Med Chem Lett 5: 1186-7 (2014)


Article DOI: 10.1021/ml500403f
BindingDB Entry DOI: 10.7270/Q2CJ8G28
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50032897
PNG
(CHEMBL3342787)
Show SMILES Cc1nc(cn1-c1c(F)cc(cc1-n1nncc1-c1ccc(Cl)cc1)-c1cccc(c1)S(C)(=O)=O)C(F)(F)F |(4.74,-44.51,;5.06,-43.01,;4.03,-41.86,;4.8,-40.53,;6.3,-40.85,;6.46,-42.38,;7.8,-43.16,;7.8,-44.7,;6.46,-45.47,;9.13,-45.47,;10.47,-44.7,;10.46,-43.15,;9.13,-42.39,;9.12,-40.84,;7.87,-39.94,;8.34,-38.47,;9.88,-38.47,;10.36,-39.93,;11.83,-40.4,;12.15,-41.91,;13.61,-42.38,;14.76,-41.34,;16.22,-41.81,;14.42,-39.83,;12.96,-39.37,;11.8,-45.47,;11.8,-47.01,;13.13,-47.78,;14.46,-47.01,;14.46,-45.46,;13.12,-44.7,;15.78,-44.67,;17.12,-45.44,;15,-43.34,;16.55,-43.33,;4.17,-39.12,;5.07,-37.88,;2.64,-38.96,;3.39,-37.78,)|
Show InChI InChI=1S/C26H18ClF4N5O2S/c1-15-33-24(26(29,30)31)14-35(15)25-21(28)11-18(17-4-3-5-20(10-17)39(2,37)38)12-22(25)36-23(13-32-34-36)16-6-8-19(27)9-7-16/h3-14H,1-2H3
PDB

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n/an/an/an/a 110n/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta expressed in CV1 cells after 20 hrs by luciferase reporter co-transfection assay

ACS Med Chem Lett 5: 1186-7 (2014)


Article DOI: 10.1021/ml500403f
BindingDB Entry DOI: 10.7270/Q2CJ8G28
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50032896
PNG
(CHEMBL3342786)
Show SMILES Cc1nc(cn1-c1ccc(cc1-n1nncc1Cc1cccc(Cl)c1)-c1cccc(c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C27H21ClF3N5O2S/c1-17-33-26(27(29,30)31)16-35(17)24-10-9-20(19-6-4-8-23(13-19)39(2,37)38)14-25(24)36-22(15-32-34-36)12-18-5-3-7-21(28)11-18/h3-11,13-16H,12H2,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
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PubMed
n/an/an/an/a 651n/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta expressed in CV1 cells after 20 hrs by luciferase reporter co-transfection assay

ACS Med Chem Lett 5: 1186-7 (2014)


Article DOI: 10.1021/ml500403f
BindingDB Entry DOI: 10.7270/Q2CJ8G28
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50032898
PNG
(CHEMBL3342788)
Show SMILES CC(C)c1nc(c(o1)-c1ccc(OC(F)(F)F)cc1)-c1cc(ccc1-n1cc(nc1C)C(F)(F)F)-c1cc(F)c(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C32H26F7N3O5S/c1-16(2)30-41-28(29(46-30)18-5-8-21(9-6-18)47-32(37,38)39)22-11-19(20-12-24(33)23(15-43)26(13-20)48(4,44)45)7-10-25(22)42-14-27(31(34,35)36)40-17(42)3/h5-14,16,43H,15H2,1-4H3
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a 16n/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta expressed in CV1 cells after 20 hrs by luciferase reporter co-transfection assay

ACS Med Chem Lett 5: 1186-7 (2014)


Article DOI: 10.1021/ml500403f
BindingDB Entry DOI: 10.7270/Q2CJ8G28
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%