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BDBM50444338 CHEMBL3094388

SMILES: CC(=O)Nc1nc(C)c(s1)S(=O)(=O)Nc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=OZBSSKGBKHOLGA-UHFFFAOYSA-N

Data: 2 KI  1 IC50  1 EC50

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 4 hits for monomerid = 50444338   
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
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50444338
PNG
(CHEMBL3094388)
Show SMILES CC(=O)Nc1nc(C)c(s1)S(=O)(=O)Nc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H13F6N3O4S2/c1-7-11(29-12(22-7)23-8(2)25)30(27,28)24-10-5-3-9(4-6-10)13(26,14(16,17)18)15(19,20)21/h3-6,24,26H,1-2H3,(H,22,23,25)
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
111n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to RORc-LBD (unknown origin) by radioligand binding assay


J Med Chem 57: 5871-92 (2014)


Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens (Human))
BDBM50444338
PNG
(CHEMBL3094388)
Show SMILES CC(=O)Nc1nc(C)c(s1)S(=O)(=O)Nc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H13F6N3O4S2/c1-7-11(29-12(22-7)23-8(2)25)30(27,28)24-10-5-3-9(4-6-10)13(26,14(16,17)18)15(19,20)21/h3-6,24,26H,1-2H3,(H,22,23,25)
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
172n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to RORa-LBD (unknown origin) by radioligand binding assay


J Med Chem 57: 5871-92 (2014)


Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50444338
PNG
(CHEMBL3094388)
Show SMILES CC(=O)Nc1nc(C)c(s1)S(=O)(=O)Nc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H13F6N3O4S2/c1-7-11(29-12(22-7)23-8(2)25)30(27,28)24-10-5-3-9(4-6-10)13(26,14(16,17)18)15(19,20)21/h3-6,24,26H,1-2H3,(H,22,23,25)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial express...


Bioorg Med Chem Lett 23: 6604-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.054
BindingDB Entry DOI: 10.7270/Q2474CBT
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50444338
PNG
(CHEMBL3094388)
Show SMILES CC(=O)Nc1nc(C)c(s1)S(=O)(=O)Nc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H13F6N3O4S2/c1-7-11(29-12(22-7)23-8(2)25)30(27,28)24-10-5-3-9(4-6-10)13(26,14(16,17)18)15(19,20)21/h3-6,24,26H,1-2H3,(H,22,23,25)
PDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 911n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed a...


Bioorg Med Chem Lett 23: 6604-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.054
BindingDB Entry DOI: 10.7270/Q2474CBT
More data for this
Ligand-Target Pair