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BDBM304390 US10144715, Compound 9-5::methyl 2-(2-(tert-butyl)-4-(4-fluoro-3-(methylsulfonyl)phenyl)piperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate

SMILES: COC(=O)c1cnc(nc1C(F)(F)F)N1CCN(CC1C(C)(C)C)c1ccc(F)c(c1)S(C)(=O)=O

InChI Key: InChIKey=CRRQUBDXEDTMJH-UHFFFAOYSA-N

Data: 2 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 304390   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304390
PNG
(US10144715, Compound 9-5 | methyl 2-(2-(tert-butyl...)
Show SMILES COC(=O)c1cnc(nc1C(F)(F)F)N1CCN(CC1C(C)(C)C)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C22H26F4N4O4S/c1-21(2,3)17-12-29(13-6-7-15(23)16(10-13)35(5,32)33)8-9-30(17)20-27-11-14(19(31)34-4)18(28-20)22(24,25)26/h6-7,10-11,17H,8-9,12H2,1-5H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
9n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)

More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))
BDBM304390
PNG
(US10144715, Compound 9-5 | methyl 2-(2-(tert-butyl...)
Show SMILES COC(=O)c1cnc(nc1C(F)(F)F)N1CCN(CC1C(C)(C)C)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C22H26F4N4O4S/c1-21(2,3)17-12-29(13-6-7-15(23)16(10-13)35(5,32)33)8-9-30(17)20-27-11-14(19(31)34-4)18(28-20)22(24,25)26/h6-7,10-11,17H,8-9,12H2,1-5H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
41n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)

More data for this
Ligand-Target Pair