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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Nuclear receptor ROR-gamma' and Ligand = 'BDBM285771'   
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))
BDBM285771
PNG
(US10080744, Example 3/38)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1F)C(F)(F)F |r|
Show InChI InChI=1S/C27H30F6N4O5S2/c1-4-17(27(31,32)33)37-44(40,41)16-10-9-14(19(20(16)28)22(29)30)21-15(11-13-7-5-6-8-13)34-24(43-21)23-36-35-18(42-23)12-26(2,3)25(38)39/h9-10,13,17,22,37H,4-8,11-12H2,1-3H3,(H,38,39)/t17-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3.20n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Cells used in this assay were transiently co-transfected with three different plasmids, one expressing the GAL4-DNA binding domain (DBD)-RORγt f...


US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285771
PNG
(US10080744, Example 3/38)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1F)C(F)(F)F |r|
Show InChI InChI=1S/C27H30F6N4O5S2/c1-4-17(27(31,32)33)37-44(40,41)16-10-9-14(19(20(16)28)22(29)30)21-15(11-13-7-5-6-8-13)34-24(43-21)23-36-35-18(42-23)12-26(2,3)25(38)39/h9-10,13,17,22,37H,4-8,11-12H2,1-3H3,(H,38,39)/t17-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.20n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human RORgammat transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127174
BindingDB Entry DOI: 10.7270/Q2862M1T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM285771
PNG
(US10080744, Example 3/38)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1F)C(F)(F)F |r|
Show InChI InChI=1S/C27H30F6N4O5S2/c1-4-17(27(31,32)33)37-44(40,41)16-10-9-14(19(20(16)28)22(29)30)21-15(11-13-7-5-6-8-13)34-24(43-21)23-36-35-18(42-23)12-26(2,3)25(38)39/h9-10,13,17,22,37H,4-8,11-12H2,1-3H3,(H,38,39)/t17-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 230n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in mouse whole blood assessed as reduction in IL-17a production


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127174
BindingDB Entry DOI: 10.7270/Q2862M1T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285771
PNG
(US10080744, Example 3/38)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1F)C(F)(F)F |r|
Show InChI InChI=1S/C27H30F6N4O5S2/c1-4-17(27(31,32)33)37-44(40,41)16-10-9-14(19(20(16)28)22(29)30)21-15(11-13-7-5-6-8-13)34-24(43-21)23-36-35-18(42-23)12-26(2,3)25(38)39/h9-10,13,17,22,37H,4-8,11-12H2,1-3H3,(H,38,39)/t17-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.34E+3n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in human whole blood assessed as reduction in IL-17a production


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127174
BindingDB Entry DOI: 10.7270/Q2862M1T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285771
PNG
(US10080744, Example 3/38)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1F)C(F)(F)F |r|
Show InChI InChI=1S/C27H30F6N4O5S2/c1-4-17(27(31,32)33)37-44(40,41)16-10-9-14(19(20(16)28)22(29)30)21-15(11-13-7-5-6-8-13)34-24(43-21)23-36-35-18(42-23)12-26(2,3)25(38)39/h9-10,13,17,22,37H,4-8,11-12H2,1-3H3,(H,38,39)/t17-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/a 0.0380n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
For the RORγt construct used in the ThermoFluor assay, numbering for the nucleotide sequences was based on the reference sequence for human ROR&...


US Patent US10080744 (2018)


BindingDB Entry DOI: 10.7270/Q21J9CVM
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM285771
PNG
(US10080744, Example 3/38)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1F)C(F)(F)F |r|
Show InChI InChI=1S/C27H30F6N4O5S2/c1-4-17(27(31,32)33)37-44(40,41)16-10-9-14(19(20(16)28)22(29)30)21-15(11-13-7-5-6-8-13)34-24(43-21)23-36-35-18(42-23)12-26(2,3)25(38)39/h9-10,13,17,22,37H,4-8,11-12H2,1-3H3,(H,38,39)/t17-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.0400n/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127174
BindingDB Entry DOI: 10.7270/Q2862M1T
More data for this
Ligand-Target Pair