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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Nuclear receptor ROR-gamma' and Ligand = 'BDBM50452849'   
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
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50452849
PNG
(CHEMBL4213861)
Show SMILES [#6]-[#8]-c1ccc2-[#6@@H](-[#7](-[#6]-[#6]-c2c1)-[#6](=O)-[#6]-[#7](-[#6])-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-c1cc(F)c(c(F)c1)[Si;v4]([#6])([#6])[#6] |r|
Show InChI InChI=1S/C25H31F2N3O5Si/c1-29(14-22(32)33)13-21(31)30-9-8-15-10-17(35-2)6-7-18(15)23(30)25(34)28-16-11-19(26)24(20(27)12-16)36(3,4)5/h6-7,10-12,23H,8-9,13-14H2,1-5H3,(H,28,34)(H,32,33)/t23-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay


Bioorg Med Chem 26: 470-482 (2018)


Article DOI: 10.1016/j.bmc.2017.12.008
BindingDB Entry DOI: 10.7270/Q2GQ71BR
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50452849
PNG
(CHEMBL4213861)
Show SMILES [#6]-[#8]-c1ccc2-[#6@@H](-[#7](-[#6]-[#6]-c2c1)-[#6](=O)-[#6]-[#7](-[#6])-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-c1cc(F)c(c(F)c1)[Si;v4]([#6])([#6])[#6] |r|
Show InChI InChI=1S/C25H31F2N3O5Si/c1-29(14-22(32)33)13-21(31)30-9-8-15-10-17(35-2)6-7-18(15)23(30)25(34)28-16-11-19(26)24(20(27)12-16)36(3,4)5/h6-7,10-12,23H,8-9,13-14H2,1-5H3,(H,28,34)(H,32,33)/t23-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 220n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL...


Bioorg Med Chem 26: 470-482 (2018)


Article DOI: 10.1016/j.bmc.2017.12.008
BindingDB Entry DOI: 10.7270/Q2GQ71BR
More data for this
Ligand-Target Pair