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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 = 'BDBM332428'   
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


(Mus musculus)
BDBM332428
PNG
(4-(1-(6-chloro- 2,3-dihydro- benzo[b][1,4] dioxine...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)ccc4OCCOc34)c3cccnc23)c(F)c1
Show InChI InChI=1S/C22H13ClFN3O5/c23-13-5-6-16-20(32-9-8-31-16)17(13)21(28)27-15-2-1-7-25-19(15)18(26-27)12-4-3-11(22(29)30)10-14(12)24/h1-7,10H,8-9H2,(H,29,30)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 26n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...


US Patent US9745265 (2017)


Article DOI: 10.1021/jm060742o
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM332428
PNG
(4-(1-(6-chloro- 2,3-dihydro- benzo[b][1,4] dioxine...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)ccc4OCCOc34)c3cccnc23)c(F)c1
Show InChI InChI=1S/C22H13ClFN3O5/c23-13-5-6-16-20(32-9-8-31-16)17(13)21(28)27-15-2-1-7-25-19(15)18(26-27)12-4-3-11(22(29)30)10-14(12)24/h1-7,10H,8-9H2,(H,29,30)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 26n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10196354 (2019)


Article DOI: 10.1021/jm0495982
More data for this
Ligand-Target Pair