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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Nuclear receptor ROR-gamma' and Ligand = 'BDBM339160'   
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))
BDBM339160
PNG
(US10201546, Example 80c | US10201546, Example 81c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OC(C)C)[C@@](O)(c1cnnn1C)c1cnc(C)n1C
Show InChI InChI=1S/C22H25ClN6O3/c1-12(2)32-20-19(23)15-9-14(7-8-16(15)26-21(20)31-6)22(30,18-11-25-27-29(18)5)17-10-24-13(3)28(17)4/h7-12,30H,1-6H3/t22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 29n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


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


US Patent US10201546 (2019)


Article DOI: 10.1006/jmbi.2001.4516
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339160
PNG
(US10201546, Example 80c | US10201546, Example 81c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OC(C)C)[C@@](O)(c1cnnn1C)c1cnc(C)n1C
Show InChI InChI=1S/C22H25ClN6O3/c1-12(2)32-20-19(23)15-9-14(7-8-16(15)26-21(20)31-6)22(30,18-11-25-27-29(18)5)17-10-24-13(3)28(17)4/h7-12,30H,1-6H3/t22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 99n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


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


US Patent US10201546 (2019)


Article DOI: 10.1006/jmbi.2001.4516
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339160
PNG
(US10201546, Example 80c | US10201546, Example 81c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OC(C)C)[C@@](O)(c1cnnn1C)c1cnc(C)n1C
Show InChI InChI=1S/C22H25ClN6O3/c1-12(2)32-20-19(23)15-9-14(7-8-16(15)26-21(20)31-6)22(30,18-11-25-27-29(18)5)17-10-24-13(3)28(17)4/h7-12,30H,1-6H3/t22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/an/a 6.10n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)


Article DOI: 10.1006/jmbi.2001.4516
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM339160
PNG
(US10201546, Example 80c | US10201546, Example 81c)
Show SMILES COc1nc2ccc(cc2c(Cl)c1OC(C)C)[C@@](O)(c1cnnn1C)c1cnc(C)n1C
Show InChI InChI=1S/C22H25ClN6O3/c1-12(2)32-20-19(23)15-9-14(7-8-16(15)26-21(20)31-6)22(30,18-11-25-27-29(18)5)17-10-24-13(3)28(17)4/h7-12,30H,1-6H3/t22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/an/a 48n/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (...


US Patent US10201546 (2019)


Article DOI: 10.1006/jmbi.2001.4516
More data for this
Ligand-Target Pair