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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 = 'BDBM50544867'   
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))
BDBM50544867
PNG
(CHEMBL4642696)
Show SMILES [H][C@]12CCc3c(nc(nc3[C@]1(C)C=C(C#N)C(=O)[C@@H]2CCC)-c1ccnc(c1)C(F)(F)F)-c1ccccc1F |r,t:14|
Show InChI InChI=1S/C29H24F4N4O/c1-3-6-18-21-10-9-20-24(19-7-4-5-8-22(19)30)36-27(16-11-12-35-23(13-16)29(31,32)33)37-26(20)28(21,2)14-17(15-34)25(18)38/h4-5,7-8,11-14,18,21H,3,6,9-10H2,1-2H3/t18-,21-,28-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Reata Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in human CD4-positive T cells assessed as suppression of T cell differentiation to Th17 cells by reduction in m...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126967
BindingDB Entry DOI: 10.7270/Q23X8B6Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50544867
PNG
(CHEMBL4642696)
Show SMILES [H][C@]12CCc3c(nc(nc3[C@]1(C)C=C(C#N)C(=O)[C@@H]2CCC)-c1ccnc(c1)C(F)(F)F)-c1ccccc1F |r,t:14|
Show InChI InChI=1S/C29H24F4N4O/c1-3-6-18-21-10-9-20-24(19-7-4-5-8-22(19)30)36-27(16-11-12-35-23(13-16)29(31,32)33)37-26(20)28(21,2)14-17(15-34)25(18)38/h4-5,7-8,11-14,18,21H,3,6,9-10H2,1-2H3/t18-,21-,28-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 92n/an/an/an/an/an/a



Reata Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126967
BindingDB Entry DOI: 10.7270/Q23X8B6Q
More data for this
Ligand-Target Pair