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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 = 'BDBM329652'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM329652
PNG
(US11001583, Compound 8 | US9663515, Compound 8)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](COC)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@H](CC3)C(F)(F)F)Cc2c1
Show InChI InChI=1S/C30H40F3N3O4S/c1-5-41(38,39)25-12-8-21(9-13-25)26(18-40-4)35-29(37)22-14-23-17-36(28(19(2)3)27(23)34-15-22)16-20-6-10-24(11-7-20)30(31,32)33/h8-9,12-15,19-20,24,26,28H,5-7,10-11,16-18H2,1-4H3,(H,35,37)/t20-,24+,26-,28-/m0/s1
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US Patent
<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, LLC

US Patent


Assay Description
Compounds of the present invention were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-li...


US Patent US11001583 (2021)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM329652
PNG
(US11001583, Compound 8 | US9663515, Compound 8)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](COC)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@H](CC3)C(F)(F)F)Cc2c1
Show InChI InChI=1S/C30H40F3N3O4S/c1-5-41(38,39)25-12-8-21(9-13-25)26(18-40-4)35-29(37)22-14-23-17-36(28(19(2)3)27(23)34-15-22)16-20-6-10-24(11-7-20)30(31,32)33/h8-9,12-15,19-20,24,26,28H,5-7,10-11,16-18H2,1-4H3,(H,35,37)/t20-,24+,26-,28-/m0/s1
PDB

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antibodypedia
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PC cid
PC sid
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US Patent
<100n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals Inc

US Patent


Assay Description
Compounds of the present invention were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-li...


US Patent US9663515 (2017)


BindingDB Entry DOI: 10.7270/Q21N837W
More data for this
Ligand-Target Pair