Found 2 hits Enz. Inhib. hit(s) with Target = 'Nuclear receptor ROR-gamma' and Ligand = 'BDBM416445' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM416445
(1-cyclopropyl-N-((R)-1-(4-(ethylsulfonyl)phenyl)-2...)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1ccc2n(C3CC3)c(O[C@H]3CC[C@H](CC3)C(F)(F)F)nc2c1 |r,wU:27.28,30.35,11.14,(11.98,-30.44,;10.65,-31.21,;9.31,-30.44,;8.54,-31.77,;10.08,-29.11,;7.98,-29.67,;6.6,-30.41,;5.26,-29.64,;5.26,-28.1,;6.6,-27.33,;7.93,-28.1,;3.93,-27.33,;3.93,-25.79,;5.26,-25.02,;2.6,-28.1,;1.26,-27.33,;1.26,-25.79,;-.07,-28.1,;-.07,-29.64,;-1.4,-30.41,;-2.74,-29.64,;-4.2,-30.12,;-4.6,-31.61,;-5.69,-32.7,;-4.2,-33.09,;-5.11,-28.87,;-6.65,-28.87,;-7.42,-27.54,;-8.96,-27.54,;-9.73,-26.21,;-8.96,-24.87,;-7.42,-24.87,;-6.65,-26.21,;-9.73,-23.54,;-8.96,-22.2,;-11.27,-23.54,;-10.5,-22.2,;-4.2,-27.63,;-2.74,-28.1,;-1.4,-27.33,)| Show InChI InChI=1S/C28H32F3N3O5S/c1-2-40(37,38)22-12-3-17(4-13-22)24(16-35)32-26(36)18-5-14-25-23(15-18)33-27(34(25)20-8-9-20)39-21-10-6-19(7-11-21)28(29,30)31/h3-5,12-15,19-21,24,35H,2,6-11,16H2,1H3,(H,32,36)/t19-,21+,24-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| <100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals, LLC
US Patent
| Assay Description
Compounds described herein were tested for ability to bind to RORγ in a cell-free competition assay with commercially available radio-ligand (RL... |
US Patent US10301261 (2019)
BindingDB Entry DOI: 10.7270/Q2CZ39H8 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM416445
(1-cyclopropyl-N-((R)-1-(4-(ethylsulfonyl)phenyl)-2...)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1ccc2n(C3CC3)c(O[C@H]3CC[C@H](CC3)C(F)(F)F)nc2c1 |r,wU:27.28,30.35,11.14,(11.98,-30.44,;10.65,-31.21,;9.31,-30.44,;8.54,-31.77,;10.08,-29.11,;7.98,-29.67,;6.6,-30.41,;5.26,-29.64,;5.26,-28.1,;6.6,-27.33,;7.93,-28.1,;3.93,-27.33,;3.93,-25.79,;5.26,-25.02,;2.6,-28.1,;1.26,-27.33,;1.26,-25.79,;-.07,-28.1,;-.07,-29.64,;-1.4,-30.41,;-2.74,-29.64,;-4.2,-30.12,;-4.6,-31.61,;-5.69,-32.7,;-4.2,-33.09,;-5.11,-28.87,;-6.65,-28.87,;-7.42,-27.54,;-8.96,-27.54,;-9.73,-26.21,;-8.96,-24.87,;-7.42,-24.87,;-6.65,-26.21,;-9.73,-23.54,;-8.96,-22.2,;-11.27,-23.54,;-10.5,-22.2,;-4.2,-27.63,;-2.74,-28.1,;-1.4,-27.33,)| Show InChI InChI=1S/C28H32F3N3O5S/c1-2-40(37,38)22-12-3-17(4-13-22)24(16-35)32-26(36)18-5-14-25-23(15-18)33-27(34(25)20-8-9-20)39-21-10-6-19(7-11-21)28(29,30)31/h3-5,12-15,19-21,24,35H,2,6-11,16H2,1H3,(H,32,36)/t19-,21+,24-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | <100 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals, LLC
US Patent
| Assay Description
Compounds described herein were tested for RORγ inverse agonist activity in a cell-based, transcriptional activity assay. Secreted NanolucŪ luci... |
US Patent US10301261 (2019)
BindingDB Entry DOI: 10.7270/Q2CZ39H8 |
More data for this
Ligand-Target Pair | |
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