Found 47 hits Enz. Inhib. hit(s) with all data for entry = 2054 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)) | BDBM351559
(US9796710, Compound 1)Show SMILES CCS(=O)(=O)c1ccc(nc1)[C@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@@H]3CC[C@H](OC3)C(F)(F)F)Cc2c1 |r| Show InChI InChI=1S/C27H35F3N4O5S/c1-4-40(37,38)20-6-7-21(31-11-20)22(14-35)33-26(36)18-9-19-13-34(25(16(2)3)24(19)32-10-18)12-17-5-8-23(39-15-17)27(28,29)30/h6-7,9-11,16-17,22-23,25,35H,4-5,8,12-15H2,1-3H3,(H,33,36)/t17-,22-,23-,25-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| 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, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351754
(US9796710, Compound 47)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:27.27,wD:30.34,11.14,21.22,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;4.2,1.78,;5.53,2.55,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.33,-4.03,;-5.82,-4.43,;-3.24,-5.12,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-8.69,.04,;-9.46,1.37,;-8.69,2.7,;-7.15,2.7,;-6.38,1.37,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,)| Show InChI InChI=1S/C29H38F3N3O4S/c1-4-40(38,39)24-11-7-20(8-12-24)25(17-36)34-28(37)21-13-22-16-35(27(18(2)3)26(22)33-14-21)15-19-5-9-23(10-6-19)29(30,31)32/h7-8,11-14,18-19,23,25,27,36H,4-6,9-10,15-17H2,1-3H3,(H,34,37)/t19-,23-,25-,27+/m1/s1 | PDB
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| 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, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351564
(US9796710, Compound 3)Show SMILES CC[C@@H]1N(C[C@H]2CC[C@H](OC2)C(F)(F)F)Cc2cc(cnc12)C(=O)N[C@@H](CO)c1ccc(cn1)S(=O)(=O)CC |r| Show InChI InChI=1S/C26H33F3N4O5S/c1-3-22-24-18(13-33(22)12-16-5-8-23(38-15-16)26(27,28)29)9-17(10-31-24)25(35)32-21(14-34)20-7-6-19(11-30-20)39(36,37)4-2/h6-7,9-11,16,21-23,34H,3-5,8,12-15H2,1-2H3,(H,32,35)/t16-,21+,22+,23+/m1/s1 | PDB
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antibodypedia
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| 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, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351594
(US9796710, Compound 4 | US9796710, Compound 5)Show SMILES CCS(=O)(=O)c1ccc(nc1)[C@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](OC3)C(F)(F)F)Cc2c1 |r| Show InChI InChI=1S/C27H35F3N4O5S/c1-4-40(37,38)20-6-7-21(31-11-20)22(14-35)33-26(36)18-9-19-13-34(25(16(2)3)24(19)32-10-18)12-17-5-8-23(39-15-17)27(28,29)30/h6-7,9-11,16-17,22-23,25,35H,4-5,8,12-15H2,1-3H3,(H,33,36)/t17-,22+,23-,25+/m1/s1 | PDB
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antibodypedia
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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, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351594
(US9796710, Compound 4 | US9796710, Compound 5)Show SMILES CCS(=O)(=O)c1ccc(nc1)[C@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](OC3)C(F)(F)F)Cc2c1 |r| Show InChI InChI=1S/C27H35F3N4O5S/c1-4-40(37,38)20-6-7-21(31-11-20)22(14-35)33-26(36)18-9-19-13-34(25(16(2)3)24(19)32-10-18)12-17-5-8-23(39-15-17)27(28,29)30/h6-7,9-11,16-17,22-23,25,35H,4-5,8,12-15H2,1-3H3,(H,33,36)/t17-,22+,23-,25+/m1/s1 | PDB
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antibodypedia
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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, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351562
(US9796710, Compound 2)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@@H]3CC[C@H](OC3)C(F)(F)F)Cc2c1 |r| Show InChI InChI=1S/C28H36F3N3O5S/c1-4-40(37,38)22-8-6-19(7-9-22)23(15-35)33-27(36)20-11-21-14-34(26(17(2)3)25(21)32-12-20)13-18-5-10-24(39-16-18)28(29,30)31/h6-9,11-12,17-18,23-24,26,35H,4-5,10,13-16H2,1-3H3,(H,33,36)/t18-,23-,24-,26-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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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, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351753
((S)—N—((R)-1-(4-(ethylsulfonyl)phenyl-2-...)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:11.14,30.34,wD:21.22,27.27,(10.77,-19.48,;9.58,-20.17,;8.39,-19.48,;7.7,-20.67,;9.08,-18.29,;7.2,-18.8,;6.16,-19.73,;4.83,-18.96,;4.83,-17.42,;6.16,-16.65,;7.49,-17.42,;3.49,-16.65,;3.49,-15.11,;4.83,-14.34,;2.16,-17.42,;.83,-16.65,;.83,-15.11,;-.51,-17.42,;-.51,-18.96,;-1.84,-19.73,;-3.18,-18.96,;-4.64,-19.44,;-5.04,-20.93,;-3.95,-22.02,;-6.53,-21.33,;-5.55,-18.19,;-7.09,-18.19,;-7.48,-16.71,;-6.4,-15.62,;-6.79,-14.13,;-8.28,-13.73,;-9.37,-14.82,;-8.97,-16.31,;-8.68,-12.24,;-7.59,-11.15,;-10.17,-11.85,;-9.08,-10.76,;-4.64,-16.95,;-3.18,-17.42,;-1.84,-16.65,)| Show InChI InChI=1S/C29H38F3N3O4S/c1-4-40(38,39)24-11-7-20(8-12-24)25(17-36)34-28(37)21-13-22-16-35(27(18(2)3)26(22)33-14-21)15-19-5-9-23(10-6-19)29(30,31)32/h7-8,11-14,18-19,23,25,27,36H,4-6,9-10,15-17H2,1-3H3,(H,34,37)/t19-,23-,25-,27-/m0/s1 | PDB
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| 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, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351752
(US9796710, Compound 45)Show SMILES CCS(=O)(=O)c1ccc(nc1)[C@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:30.34,11.14,wD:27.27,21.22,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;4.2,1.78,;5.53,2.55,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.33,-4.03,;-5.82,-4.43,;-3.24,-5.12,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,)| Show InChI InChI=1S/C28H37F3N4O4S/c1-4-40(38,39)22-9-10-23(32-13-22)24(16-36)34-27(37)19-11-20-15-35(26(17(2)3)25(20)33-12-19)14-18-5-7-21(8-6-18)28(29,30)31/h9-13,17-18,21,24,26,36H,4-8,14-16H2,1-3H3,(H,34,37)/t18-,21-,24-,26-/m0/s1 | PDB
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antibodypedia
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| 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, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351751
(US9796710, Compound 44)Show SMILES CCS(=O)(=O)c1ccc(nc1)[C@@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:30.34,wD:27.27,11.14,21.22,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;4.2,1.78,;5.53,2.55,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.33,-4.03,;-5.82,-4.43,;-3.24,-5.12,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,)| Show InChI InChI=1S/C28H37F3N4O4S/c1-4-40(38,39)22-9-10-23(32-13-22)24(16-36)34-27(37)19-11-20-15-35(26(17(2)3)25(20)33-12-19)14-18-5-7-21(8-6-18)28(29,30)31/h9-13,17-18,21,24,26,36H,4-8,14-16H2,1-3H3,(H,34,37)/t18-,21-,24-,26+/m1/s1 | PDB
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| 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, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351750
(US9796710, Compound 43)Show SMILES CCO[C@H]1CC[C@H](CN2Cc3cc(cnc3[C@@H]2C(C)C)C(=O)N[C@@H](CO)c2ccc(cc2)S(=O)(=O)CC)CC1 |r,wU:3.2,23.24,wD:6.6,16.18,(-11.38,5.37,;-10.61,4.04,;-9.07,4.04,;-8.3,2.7,;-6.76,2.7,;-5.99,1.37,;-6.76,.04,;-5.99,-1.3,;-4.45,-1.3,;-3.55,-.05,;-2.08,-.53,;-.75,.24,;.58,-.53,;.58,-2.07,;-.75,-2.84,;-2.08,-2.07,;-3.55,-2.54,;-3.95,-4.03,;-5.43,-4.43,;-2.86,-5.12,;1.92,.24,;1.92,1.78,;3.25,-.53,;4.59,.24,;4.59,1.78,;5.92,2.55,;5.92,-.53,;7.25,.24,;8.59,-.53,;8.65,-2.15,;7.25,-2.84,;5.92,-2.07,;9.97,-2.93,;9.19,-4.26,;10.76,-1.61,;11.3,-3.72,;12.64,-2.97,;-8.3,.04,;-9.07,1.37,)| Show InChI InChI=1S/C30H43N3O5S/c1-5-38-25-11-7-21(8-12-25)17-33-18-24-15-23(16-31-28(24)29(33)20(3)4)30(35)32-27(19-34)22-9-13-26(14-10-22)39(36,37)6-2/h9-10,13-16,20-21,25,27,29,34H,5-8,11-12,17-19H2,1-4H3,(H,32,35)/t21-,25-,27-,29-/m0/s1 | PDB
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| 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, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351734
(US9796710, Compound 29 | US9796710, Compound 30 | ...)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@@H](NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1)[C@@H](C)O |r,wU:28.32,11.12,38.43,wD:25.25,19.20,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.33,-4.03,;-5.82,-4.43,;-3.24,-5.12,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,;4.2,1.78,;2.87,2.55,;5.53,2.55,)| Show InChI InChI=1S/C30H40F3N3O4S/c1-5-41(39,40)25-12-8-21(9-13-25)26(19(4)37)35-29(38)22-14-23-17-36(28(18(2)3)27(23)34-15-22)16-20-6-10-24(11-7-20)30(31,32)33/h8-9,12-15,18-20,24,26,28,37H,5-7,10-11,16-17H2,1-4H3,(H,35,38)/t19-,20-,24-,26+,28+/m1/s1 | PDB
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| 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, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351748
((S)-7-ethyl-N—((R)-1-(4-(ethylsulfonyl)phenyl...)Show SMILES CC[C@@H]1N(C[C@H]2CC[C@@H](CC2)C(F)(F)F)Cc2cc(cnc12)C(=O)N[C@@H](CO)c1ccc(cc1)S(=O)(=O)CC |r,wU:25.27,8.11,wD:2.1,5.4,(-6.53,-21.4,;-5.04,-21,;-4.64,-19.51,;-5.55,-18.27,;-7.09,-18.27,;-7.48,-16.78,;-6.39,-15.69,;-6.79,-14.2,;-8.28,-13.8,;-9.37,-14.89,;-8.97,-16.38,;-8.68,-12.32,;-7.59,-11.23,;-10.17,-11.92,;-9.08,-10.83,;-4.64,-17.02,;-3.18,-17.5,;-1.84,-16.73,;-.51,-17.5,;-.51,-19.04,;-1.84,-19.81,;-3.18,-19.04,;.83,-16.73,;.83,-15.19,;2.16,-17.5,;3.49,-16.73,;3.49,-15.19,;4.83,-14.42,;4.83,-17.5,;4.83,-19.04,;6.16,-19.81,;7.2,-18.87,;7.49,-17.5,;6.16,-16.73,;8.39,-19.55,;7.7,-20.74,;9.08,-18.37,;9.58,-20.24,;10.77,-19.55,)| Show InChI InChI=1S/C28H36F3N3O4S/c1-3-25-26-21(16-34(25)15-18-5-9-22(10-6-18)28(29,30)31)13-20(14-32-26)27(36)33-24(17-35)19-7-11-23(12-8-19)39(37,38)4-2/h7-8,11-14,18,22,24-25,35H,3-6,9-10,15-17H2,1-2H3,(H,33,36)/t18-,22-,24-,25-/m0/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351746
(US9796710, Compound 39)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1)[C@H](C)O |r,wU:28.32,wD:25.25,11.12,38.43,19.20,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.33,-4.03,;-5.82,-4.43,;-3.24,-5.12,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,;4.2,1.78,;2.87,2.55,;5.53,2.55,)| Show InChI InChI=1S/C30H40F3N3O4S/c1-5-41(39,40)25-12-8-21(9-13-25)26(19(4)37)35-29(38)22-14-23-17-36(28(18(2)3)27(23)34-15-22)16-20-6-10-24(11-7-20)30(31,32)33/h8-9,12-15,18-20,24,26,28,37H,5-7,10-11,16-17H2,1-4H3,(H,35,38)/t19-,20-,24-,26+,28-/m0/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351744
(US9796710, Compound 37)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](Cc3ccccc3)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:34.39,11.14,wD:31.32,21.22,(12.26,-2.49,;10.91,-3.25,;9.59,-2.46,;8.8,-3.78,;10.38,-1.14,;8.27,-1.67,;8.2,-.06,;6.87,.71,;5.53,-.06,;5.53,-1.6,;6.87,-2.37,;4.2,.71,;4.2,2.25,;5.53,3.02,;2.87,-.06,;1.53,.71,;1.53,2.25,;.2,-.06,;.2,-1.6,;-1.13,-2.37,;-2.47,-1.6,;-3.93,-2.07,;-4.33,-3.56,;-5.82,-3.96,;-6.22,-5.44,;-7.7,-5.84,;-8.79,-4.75,;-8.39,-3.27,;-6.91,-2.87,;-4.84,-.83,;-6.38,-.83,;-7.15,.51,;-6.38,1.84,;-7.15,3.18,;-8.69,3.18,;-9.46,1.84,;-8.69,.51,;-9.46,4.51,;-8.69,5.84,;-11,4.51,;-10.23,5.84,;-3.93,.42,;-2.47,-.06,;-1.13,.71,)| Show InChI InChI=1S/C33H38F3N3O4S/c1-2-44(42,43)28-14-10-24(11-15-28)29(21-40)38-32(41)25-17-26-20-39(19-23-8-12-27(13-9-23)33(34,35)36)30(31(26)37-18-25)16-22-6-4-3-5-7-22/h3-7,10-11,14-15,17-18,23,27,29-30,40H,2,8-9,12-13,16,19-21H2,1H3,(H,38,41)/t23-,27-,29-,30-/m0/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351743
(US9796710, Compound 36)Show SMILES CCS(=O)(=O)c1ccc(nc1)[C@@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@H](CC3)C(F)(F)F)Cc2c1 |r,wU:27.27,30.34,wD:11.14,21.22,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;4.2,1.78,;5.53,2.55,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.33,-4.03,;-5.82,-4.43,;-3.24,-5.12,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-8.69,.04,;-9.46,1.37,;-8.69,2.7,;-7.15,2.7,;-6.38,1.37,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,)| Show InChI InChI=1S/C28H37F3N4O4S/c1-4-40(38,39)22-9-10-23(32-13-22)24(16-36)34-27(37)19-11-20-15-35(26(17(2)3)25(20)33-12-19)14-18-5-7-21(8-6-18)28(29,30)31/h9-13,17-18,21,24,26,36H,4-8,14-16H2,1-3H3,(H,34,37)/t18-,21+,24-,26+/m1/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351740
(US9796710, Compound 33)Show SMILES CC[C@@H]1N(C[C@H]2CC[C@@H](CC2)C(F)(F)F)Cc2cc(cnc12)C(=O)N[C@@H](CO)c1ccc(cn1)S(=O)(=O)CC |r,wU:8.11,25.27,wD:5.4,2.1,(-5.82,-4.43,;-4.33,-4.03,;-3.93,-2.54,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;1.53,.24,;1.53,1.78,;2.87,-.53,;4.2,.24,;4.2,1.78,;5.53,2.55,;5.53,-.53,;6.87,.24,;8.2,-.53,;8.27,-2.15,;6.87,-2.84,;5.53,-2.07,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;10.91,-3.72,;12.26,-2.97,)| Show InChI InChI=1S/C27H35F3N4O4S/c1-3-24-25-19(15-34(24)14-17-5-7-20(8-6-17)27(28,29)30)11-18(12-32-25)26(36)33-23(16-35)22-10-9-21(13-31-22)39(37,38)4-2/h9-13,17,20,23-24,35H,3-8,14-16H2,1-2H3,(H,33,36)/t17-,20-,23-,24-/m0/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351736
(US9796710, Compound 31)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](C3CCOCC3)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:33.38,11.14,wD:30.31,21.22,(12.26,-2.15,;10.91,-2.9,;9.59,-2.12,;8.8,-3.44,;10.38,-.79,;8.27,-1.33,;8.2,.29,;6.87,1.06,;5.53,.29,;5.53,-1.25,;6.87,-2.02,;4.2,1.06,;4.2,2.6,;5.53,3.37,;2.87,.29,;1.53,1.06,;1.53,2.6,;.2,.29,;.2,-1.25,;-1.13,-2.02,;-2.47,-1.25,;-3.93,-1.73,;-4.33,-3.21,;-5.82,-3.61,;-6.22,-5.1,;-5.13,-6.19,;-3.64,-5.79,;-3.24,-4.3,;-4.84,-.48,;-6.38,-.48,;-7.15,.85,;-6.38,2.19,;-7.15,3.52,;-8.69,3.52,;-9.46,2.19,;-8.69,.85,;-9.46,4.85,;-8.69,6.19,;-11,4.85,;-10.23,6.19,;-3.93,.77,;-2.47,.29,;-1.13,1.06,)| Show InChI InChI=1S/C31H40F3N3O5S/c1-2-43(40,41)26-9-5-21(6-10-26)27(19-38)36-30(39)23-15-24-18-37(17-20-3-7-25(8-4-20)31(32,33)34)29(28(24)35-16-23)22-11-13-42-14-12-22/h5-6,9-10,15-16,20,22,25,27,29,38H,2-4,7-8,11-14,17-19H2,1H3,(H,36,39)/t20-,25-,27-,29-/m0/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351706
(US9796710, Compound 27)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](CC3CCOCC3)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:34.39,11.14,wD:31.32,21.22,(12.26,-2.49,;10.91,-3.25,;9.59,-2.46,;8.8,-3.78,;10.38,-1.14,;8.27,-1.67,;8.2,-.06,;6.87,.71,;5.53,-.06,;5.53,-1.6,;6.87,-2.37,;4.2,.71,;4.2,2.25,;5.53,3.02,;2.87,-.06,;1.53,.71,;1.53,2.25,;.2,-.06,;.2,-1.6,;-1.13,-2.37,;-2.47,-1.6,;-3.93,-2.07,;-4.33,-3.56,;-5.82,-3.96,;-6.22,-5.44,;-7.7,-5.84,;-8.79,-4.75,;-8.39,-3.27,;-6.91,-2.87,;-4.84,-.83,;-6.38,-.83,;-7.15,.51,;-6.38,1.84,;-7.15,3.18,;-8.69,3.18,;-9.46,1.84,;-8.69,.51,;-9.46,4.51,;-8.69,5.84,;-11,4.51,;-10.23,5.84,;-3.93,.42,;-2.47,-.06,;-1.13,.71,)| Show InChI InChI=1S/C32H42F3N3O5S/c1-2-44(41,42)27-9-5-23(6-10-27)28(20-39)37-31(40)24-16-25-19-38(18-22-3-7-26(8-4-22)32(33,34)35)29(30(25)36-17-24)15-21-11-13-43-14-12-21/h5-6,9-10,16-17,21-22,26,28-29,39H,2-4,7-8,11-15,18-20H2,1H3,(H,37,40)/t22-,26-,28-,29-/m0/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351705
(US9796710, Compound 26)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](C)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:28.32,11.14,wD:25.25,21.22,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;4.2,1.78,;5.53,2.55,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.33,-4.03,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,)| Show InChI InChI=1S/C27H34F3N3O4S/c1-3-38(36,37)23-10-6-19(7-11-23)24(16-34)32-26(35)20-12-21-15-33(17(2)25(21)31-13-20)14-18-4-8-22(9-5-18)27(28,29)30/h6-7,10-13,17-18,22,24,34H,3-5,8-9,14-16H2,1-2H3,(H,32,35)/t17-,18-,22-,24-/m0/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351613
(US9796710, Compound 7)Show SMILES CCS(=O)(=O)c1ccc(cc1)C(C)(CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:31.35,wD:28.28,22.23,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;4.2,-1.3,;4.2,1.78,;5.53,2.55,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.33,-4.03,;-5.82,-4.43,;-3.24,-5.12,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,)| Show InChI InChI=1S/C30H40F3N3O4S/c1-5-41(39,40)25-12-10-23(11-13-25)29(4,18-37)35-28(38)21-14-22-17-36(27(19(2)3)26(22)34-15-21)16-20-6-8-24(9-7-20)30(31,32)33/h10-15,19-20,24,27,37H,5-9,16-18H2,1-4H3,(H,35,38)/t20-,24-,27-,29?/m0/s1 | PDB
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US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351616
(US9796710, Compound 8)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@H](CC3)C(F)(F)F)Cc2c1 |r,wU:27.27,30.34,11.14,wD:21.22,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;4.2,1.78,;5.53,2.55,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.33,-4.03,;-5.82,-4.43,;-3.24,-5.12,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-8.69,.04,;-9.46,1.37,;-8.69,2.7,;-7.15,2.7,;-6.38,1.37,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,)| Show InChI InChI=1S/C29H38F3N3O4S/c1-4-40(38,39)24-11-7-20(8-12-24)25(17-36)34-28(37)21-13-22-16-35(27(18(2)3)26(22)33-14-21)15-19-5-9-23(10-6-19)29(30,31)32/h7-8,11-14,18-19,23,25,27,36H,4-6,9-10,15-17H2,1-3H3,(H,34,37)/t19-,23+,25-,27-/m0/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351624
(US9796710, Compound 10)Show SMILES CC[C@@H]1N(C[C@H]2CC[C@@H](OC2)C(F)(F)F)Cc2cc(cnc12)C(=O)N[C@@H](CO)c1ccc(cc1)S(=O)(=O)CC |r| Show InChI InChI=1S/C27H34F3N3O5S/c1-3-23-25-20(14-33(23)13-17-5-10-24(38-16-17)27(28,29)30)11-19(12-31-25)26(35)32-22(15-34)18-6-8-21(9-7-18)39(36,37)4-2/h6-9,11-12,17,22-24,34H,3-5,10,13-16H2,1-2H3,(H,32,35)/t17-,22+,23+,24-/m1/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351628
(US9796710, Compound 11)Show SMILES CC[C@@H]1N(C[C@@H]2CC[C@H](OC2)C(F)(F)F)Cc2cc(cnc12)C(=O)N[C@@H](CO)c1ccc(cc1)S(=O)(=O)CC |r| Show InChI InChI=1S/C27H34F3N3O5S/c1-3-23-25-20(14-33(23)13-17-5-10-24(38-16-17)27(28,29)30)11-19(12-31-25)26(35)32-22(15-34)18-6-8-21(9-7-18)39(36,37)4-2/h6-9,11-12,17,22-24,34H,3-5,10,13-16H2,1-2H3,(H,32,35)/t17-,22-,23-,24-/m0/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351630
(US9796710, Compound 13)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](COC)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:30.34,11.14,wD:27.27,21.22,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;4.2,1.78,;5.53,2.55,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.37,-4.17,;-5.83,-5.02,;-7.29,-4.17,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,)| Show InChI InChI=1S/C28H36F3N3O5S/c1-3-40(37,38)23-10-6-19(7-11-23)24(16-35)33-27(36)20-12-21-15-34(25(17-39-2)26(21)32-13-20)14-18-4-8-22(9-5-18)28(29,30)31/h6-7,10-13,18,22,24-25,35H,3-5,8-9,14-17H2,1-2H3,(H,33,36)/t18-,22-,24-,25-/m0/s1 | PDB
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US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351635
(US9796710, Compound 14)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@@H]3CC[C@H](CO3)C(F)(F)F)Cc2c1 |r| Show InChI InChI=1S/C28H36F3N3O5S/c1-4-40(37,38)23-9-5-18(6-10-23)24(15-35)33-27(36)19-11-20-13-34(26(17(2)3)25(20)32-12-19)14-22-8-7-21(16-39-22)28(29,30)31/h5-6,9-12,17,21-22,24,26,35H,4,7-8,13-16H2,1-3H3,(H,33,36)/t21-,22+,24+,26+/m1/s1 | PDB
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US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351638
(US9796710, Compound 15)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](CO3)C(F)(F)F)Cc2c1 |r| Show InChI InChI=1S/C28H36F3N3O5S/c1-4-40(37,38)23-9-5-18(6-10-23)24(15-35)33-27(36)19-11-20-13-34(26(17(2)3)25(20)32-12-19)14-22-8-7-21(16-39-22)28(29,30)31/h5-6,9-12,17,21-22,24,26,35H,4,7-8,13-16H2,1-3H3,(H,33,36)/t21-,22+,24-,26-/m0/s1 | PDB
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US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351642
(US9796710, Compound 18)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@@H]3CC[C@@H](CO3)C(F)(F)F)Cc2c1 |r| Show InChI InChI=1S/C28H36F3N3O5S/c1-4-40(37,38)23-9-5-18(6-10-23)24(15-35)33-27(36)19-11-20-13-34(26(17(2)3)25(20)32-12-19)14-22-8-7-21(16-39-22)28(29,30)31/h5-6,9-12,17,21-22,24,26,35H,4,7-8,13-16H2,1-3H3,(H,33,36)/t21-,22-,24-,26-/m0/s1 | PDB
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US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351643
(US9796710, Compound 19)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@@H](Cc3ccccc3)N(CC(F)(F)F)Cc2c1 |r| Show InChI InChI=1S/C27H28F3N3O4S/c1-2-38(36,37)22-10-8-19(9-11-22)23(16-34)32-26(35)20-13-21-15-33(17-27(28,29)30)24(25(21)31-14-20)12-18-6-4-3-5-7-18/h3-11,13-14,23-24,34H,2,12,15-17H2,1H3,(H,32,35)/t23-,24+/m0/s1 | PDB
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US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351651
(US9796710, Compound 21)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@H](CO3)C(F)(F)F)Cc2c1 |r| Show InChI InChI=1S/C28H36F3N3O5S/c1-4-40(37,38)23-9-5-18(6-10-23)24(15-35)33-27(36)19-11-20-13-34(26(17(2)3)25(20)32-12-19)14-22-8-7-21(16-39-22)28(29,30)31/h5-6,9-12,17,21-22,24,26,35H,4,7-8,13-16H2,1-3H3,(H,33,36)/t21-,22-,24+,26+/m1/s1 | PDB
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US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351687
(US9796710, Compound 22)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](Cc3ccccc3)N(CC(F)(F)F)Cc2c1 |r| Show InChI InChI=1S/C27H28F3N3O4S/c1-2-38(36,37)22-10-8-19(9-11-22)23(16-34)32-26(35)20-13-21-15-33(17-27(28,29)30)24(25(21)31-14-20)12-18-6-4-3-5-7-18/h3-11,13-14,23-24,34H,2,12,15-17H2,1H3,(H,32,35)/t23-,24-/m0/s1 | PDB
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US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351690
(US9796710, Compound 23)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2C(N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1)C(F)(F)F |r,wU:27.31,11.14,wD:24.24,(12.26,-2.89,;10.91,-3.65,;9.59,-2.86,;8.8,-4.18,;10.38,-1.54,;8.27,-2.07,;8.2,-.45,;6.87,.32,;5.53,-.45,;5.53,-1.99,;6.87,-2.76,;4.2,.32,;4.2,1.86,;5.53,2.63,;2.87,-.45,;1.53,.32,;1.53,1.86,;.2,-.45,;.2,-1.99,;-1.13,-2.76,;-2.47,-1.99,;-3.93,-2.47,;-4.84,-1.22,;-6.38,-1.22,;-7.15,.11,;-6.38,1.44,;-7.15,2.78,;-8.69,2.78,;-9.46,1.44,;-8.69,.11,;-9.46,4.11,;-8.69,5.44,;-11,4.11,;-10.23,5.44,;-3.93,.02,;-2.47,-.45,;-1.13,.32,;-4.33,-3.96,;-5.82,-4.36,;-3.24,-5.05,;-4.73,-5.44,)| Show InChI InChI=1S/C27H31F6N3O4S/c1-2-41(39,40)21-9-5-17(6-10-21)22(15-37)35-25(38)18-11-19-14-36(24(27(31,32)33)23(19)34-12-18)13-16-3-7-20(8-4-16)26(28,29)30/h5-6,9-12,16,20,22,24,37H,2-4,7-8,13-15H2,1H3,(H,35,38)/t16-,20-,22-,24?/m0/s1 | PDB
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US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351692
(US9796710, Compound 24)Show SMILES CC[C@@H]1N(C[C@H]2CC[C@@H](CC2)C(F)(F)F)Cc2cc(cnc12)C(=O)N[C@@H](CO)c1ccc(cc1)S(C)(=O)=O |r,wU:8.11,25.27,wD:5.4,2.1,(-5.83,-4.9,;-4.34,-4.5,;-3.94,-3.01,;-4.85,-1.77,;-6.39,-1.77,;-7.16,-.43,;-6.39,.9,;-7.16,2.23,;-8.7,2.23,;-9.47,.9,;-8.7,-.43,;-9.47,3.57,;-8.7,4.9,;-11.01,3.57,;-10.24,4.9,;-3.94,-.52,;-2.48,-1,;-1.14,-.23,;.19,-1,;.19,-2.54,;-1.14,-3.31,;-2.48,-2.54,;1.52,-.23,;1.52,1.31,;2.86,-1,;4.19,-.23,;4.19,1.31,;5.52,2.08,;5.52,-1,;6.86,-.23,;8.19,-1,;8.26,-2.62,;6.86,-3.31,;5.52,-2.54,;9.58,-3.4,;10.37,-2.08,;10.9,-4.19,;8.79,-4.73,)| Show InChI InChI=1S/C27H34F3N3O4S/c1-3-24-25-20(15-33(24)14-17-4-8-21(9-5-17)27(28,29)30)12-19(13-31-25)26(35)32-23(16-34)18-6-10-22(11-7-18)38(2,36)37/h6-7,10-13,17,21,23-24,34H,3-5,8-9,14-16H2,1-2H3,(H,32,35)/t17-,21-,23-,24-/m0/s1 | PDB
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US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351695
(US9796710, Compound 25)Show SMILES CC(C)[C@@H]1N(C[C@H]2CC[C@@H](CO2)C(F)(F)F)Cc2cc(cnc12)C(=O)N[C@@H](CO)c1ccc(cc1)S(C)(=O)=O |r| Show InChI InChI=1S/C27H34F3N3O5S/c1-16(2)25-24-19(12-33(25)13-21-7-6-20(15-38-21)27(28,29)30)10-18(11-31-24)26(35)32-23(14-34)17-4-8-22(9-5-17)39(3,36)37/h4-5,8-11,16,20-21,23,25,34H,6-7,12-15H2,1-3H3,(H,32,35)/t20-,21+,23-,25-/m0/s1 | PDB
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US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351739
(US9796710, Compound 32)Show SMILES CC[C@H]1N(C[C@H]2CC[C@@H](CC2)C(F)(F)F)Cc2cc(cnc12)C(=O)N[C@@H](CO)c1ccc(cn1)S(=O)(=O)CC |r,wU:8.11,25.27,2.1,wD:5.4,(-5.82,-4.43,;-4.33,-4.03,;-3.93,-2.54,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;1.53,.24,;1.53,1.78,;2.87,-.53,;4.2,.24,;4.2,1.78,;5.53,2.55,;5.53,-.53,;6.87,.24,;8.2,-.53,;8.27,-2.15,;6.87,-2.84,;5.53,-2.07,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;10.91,-3.72,;12.26,-2.97,)| Show InChI InChI=1S/C27H35F3N4O4S/c1-3-24-25-19(15-34(24)14-17-5-7-20(8-6-17)27(28,29)30)11-18(12-32-25)26(36)33-23(16-35)22-10-9-21(13-31-22)39(37,38)4-2/h9-13,17,20,23-24,35H,3-8,14-16H2,1-2H3,(H,33,36)/t17-,20-,23-,24+/m0/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351644
(US9796710, Compound 20)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](CO)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:29.33,11.14,wD:26.26,21.22,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;4.2,1.78,;5.53,2.55,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.33,-4.03,;-5.82,-4.43,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,)| Show InChI InChI=1S/C27H34F3N3O5S/c1-2-39(37,38)22-9-5-18(6-10-22)23(15-34)32-26(36)19-11-20-14-33(24(16-35)25(20)31-12-19)13-17-3-7-21(8-4-17)27(28,29)30/h5-6,9-12,17,21,23-24,34-35H,2-4,7-8,13-16H2,1H3,(H,32,36)/t17-,21-,23-,24-/m0/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351742
(US9796710, Compound 35)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](Cc3ccccc3)N(C)Cc2c1 |r| Show InChI InChI=1S/C26H29N3O4S/c1-3-34(32,33)22-11-9-19(10-12-22)23(17-30)28-26(31)20-14-21-16-29(2)24(25(21)27-15-20)13-18-7-5-4-6-8-18/h4-12,14-15,23-24,30H,3,13,16-17H2,1-2H3,(H,28,31)/t23-,24-/m0/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351640
(US9796710, Compound 16)Show SMILES CC[C@@H]1N(C[C@H]2CC[C@@H](CC2)C(F)(F)F)Cc2cc(cnc12)C(=O)N[C@@H](CO)c1ccc(cn1)S(C)(=O)=O |r,wU:8.11,25.27,wD:5.4,2.1,(-5.83,-4.9,;-4.34,-4.5,;-3.94,-3.01,;-4.85,-1.77,;-6.39,-1.77,;-7.16,-.43,;-6.39,.9,;-7.16,2.23,;-8.7,2.23,;-9.47,.9,;-8.7,-.43,;-9.47,3.57,;-8.7,4.9,;-11.01,3.57,;-10.24,4.9,;-3.94,-.52,;-2.48,-1,;-1.14,-.23,;.19,-1,;.19,-2.54,;-1.14,-3.31,;-2.48,-2.54,;1.52,-.23,;1.52,1.31,;2.86,-1,;4.19,-.23,;4.19,1.31,;5.52,2.08,;5.52,-1,;6.86,-.23,;8.19,-1,;8.26,-2.62,;6.86,-3.31,;5.52,-2.54,;9.58,-3.4,;10.37,-2.08,;10.9,-4.19,;8.79,-4.73,)| Show InChI InChI=1S/C26H33F3N4O4S/c1-3-23-24-18(14-33(23)13-16-4-6-19(7-5-16)26(27,28)29)10-17(11-31-24)25(35)32-22(15-34)21-9-8-20(12-30-21)38(2,36)37/h8-12,16,19,22-23,34H,3-7,13-15H2,1-2H3,(H,32,35)/t16-,19-,22-,23-/m0/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351741
(US9796710, Compound 34)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@@H](Cc3ccccc3)N(C)Cc2c1 |r| Show InChI InChI=1S/C26H29N3O4S/c1-3-34(32,33)22-11-9-19(10-12-22)23(17-30)28-26(31)20-14-21-16-29(2)24(25(21)27-15-20)13-18-7-5-4-6-8-18/h4-12,14-15,23-24,30H,3,13,16-17H2,1-2H3,(H,28,31)/t23-,24+/m0/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351747
(US9796710, Compound 40)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@@H](Cc3ccccc3)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:34.39,11.14,21.22,wD:31.32,(12.26,-2.49,;10.91,-3.25,;9.59,-2.46,;8.8,-3.78,;10.38,-1.14,;8.27,-1.67,;8.2,-.06,;6.87,.71,;5.53,-.06,;5.53,-1.6,;6.87,-2.37,;4.2,.71,;4.2,2.25,;5.53,3.02,;2.87,-.06,;1.53,.71,;1.53,2.25,;.2,-.06,;.2,-1.6,;-1.13,-2.37,;-2.47,-1.6,;-3.93,-2.07,;-4.33,-3.56,;-5.82,-3.96,;-6.22,-5.44,;-7.7,-5.84,;-8.79,-4.75,;-8.39,-3.27,;-6.91,-2.87,;-4.84,-.83,;-6.38,-.83,;-7.15,.51,;-6.38,1.84,;-7.15,3.18,;-8.69,3.18,;-9.46,1.84,;-8.69,.51,;-9.46,4.51,;-8.69,5.84,;-11,4.51,;-10.23,5.84,;-3.93,.42,;-2.47,-.06,;-1.13,.71,)| Show InChI InChI=1S/C33H38F3N3O4S/c1-2-44(42,43)28-14-10-24(11-15-28)29(21-40)38-32(41)25-17-26-20-39(19-23-8-12-27(13-9-23)33(34,35)36)30(31(26)37-18-25)16-22-6-4-3-5-7-22/h3-7,10-11,14-15,17-18,23,27,29-30,40H,2,8-9,12-13,16,19-21H2,1H3,(H,38,41)/t23-,27-,29-,30+/m0/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351604
(US9796710, Compound 6)Show SMILES CC[C@@H]1N(C[C@@H]2CC[C@H](OC2)C(F)(F)F)Cc2cc(cnc12)C(=O)N[C@@H](CO)c1ccc(cn1)S(=O)(=O)CC |r| Show InChI InChI=1S/C26H33F3N4O5S/c1-3-22-24-18(13-33(22)12-16-5-8-23(38-15-16)26(27,28)29)9-17(10-31-24)25(35)32-21(14-34)20-7-6-19(11-30-20)39(36,37)4-2/h6-7,9-11,16,21-23,34H,3-5,8,12-15H2,1-2H3,(H,32,35)/t16-,21-,22-,23-/m0/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351629
(US9796710, Compound 12)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@@H](COC)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:30.34,11.14,21.22,wD:27.27,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;4.2,1.78,;5.53,2.55,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.37,-4.17,;-5.83,-5.02,;-7.29,-4.17,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,)| Show InChI InChI=1S/C28H36F3N3O5S/c1-3-40(37,38)23-10-6-19(7-11-23)24(16-35)33-27(36)20-12-21-15-34(25(17-39-2)26(21)32-13-20)14-18-4-8-22(9-5-18)28(29,30)31/h6-7,10-13,18,22,24-25,35H,3-5,8-9,14-17H2,1-2H3,(H,33,36)/t18-,22-,24-,25+/m0/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351745
(US9796710, Compound 38)Show SMILES CC[C@H]1N(C[C@H]2CC[C@@H](CC2)C(F)(F)F)Cc2cc(cnc12)C(=O)N[C@@H](CO)c1ccc(cc1)S(=O)(=O)CC |r,wU:8.11,25.27,2.1,wD:5.4,(-5.82,-4.43,;-4.33,-4.03,;-3.93,-2.54,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;1.53,.24,;1.53,1.78,;2.87,-.53,;4.2,.24,;4.2,1.78,;5.53,2.55,;5.53,-.53,;6.87,.24,;8.2,-.53,;8.27,-2.15,;6.87,-2.84,;5.53,-2.07,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;10.91,-3.72,;12.26,-2.97,)| Show InChI InChI=1S/C28H36F3N3O4S/c1-3-25-26-21(16-34(25)15-18-5-9-22(10-6-18)28(29,30)31)13-20(14-32-26)27(36)33-24(17-35)19-7-11-23(12-8-19)39(37,38)4-2/h7-8,11-14,18,22,24-25,35H,3-6,9-10,15-17H2,1-2H3,(H,33,36)/t18-,22-,24-,25+/m0/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351734
(US9796710, Compound 29 | US9796710, Compound 30 | ...)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@@H](NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1)[C@@H](C)O |r,wU:28.32,11.12,38.43,wD:25.25,19.20,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.33,-4.03,;-5.82,-4.43,;-3.24,-5.12,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,;4.2,1.78,;2.87,2.55,;5.53,2.55,)| Show InChI InChI=1S/C30H40F3N3O4S/c1-5-41(39,40)25-12-8-21(9-13-25)26(19(4)37)35-29(38)22-14-23-17-36(28(18(2)3)27(23)34-15-22)16-20-6-10-24(11-7-20)30(31,32)33/h8-9,12-15,18-20,24,26,28,37H,5-7,10-11,16-17H2,1-4H3,(H,35,38)/t19-,20-,24-,26+,28+/m1/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351619
(US9796710, Compound 9)Show SMILES CCS(=O)(=O)c1ccc(cc1)C(C)(CO)NC(=O)c1cnc2[C@@H](C(C)C)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:31.35,22.23,wD:28.28,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;4.2,-1.3,;4.2,1.78,;5.53,2.55,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.33,-4.03,;-5.82,-4.43,;-3.24,-5.12,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,)| Show InChI InChI=1S/C30H40F3N3O4S/c1-5-41(39,40)25-12-10-23(11-13-25)29(4,18-37)35-28(38)21-14-22-17-36(27(19(2)3)26(22)34-15-21)16-20-6-8-24(9-7-20)30(31,32)33/h10-15,19-20,24,27,37H,5-9,16-18H2,1-4H3,(H,35,38)/t20-,24-,27-,29?/m1/s1 | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351734
(US9796710, Compound 29 | US9796710, Compound 30 | ...)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@@H](NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1)[C@@H](C)O |r,wU:28.32,11.12,38.43,wD:25.25,19.20,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.33,-4.03,;-5.82,-4.43,;-3.24,-5.12,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,;4.2,1.78,;2.87,2.55,;5.53,2.55,)| Show InChI InChI=1S/C30H40F3N3O4S/c1-5-41(39,40)25-12-8-21(9-13-25)26(19(4)37)35-29(38)22-14-23-17-36(28(18(2)3)27(23)34-15-22)16-20-6-10-24(11-7-20)30(31,32)33/h8-9,12-15,18-20,24,26,28,37H,5-7,10-11,16-17H2,1-4H3,(H,35,38)/t19-,20-,24-,26+,28+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 550 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351641
(US9796710, Compound 17)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@@H](CO)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:29.33,11.14,21.22,wD:26.26,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;4.2,1.78,;5.53,2.55,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.33,-4.03,;-5.82,-4.43,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,)| Show InChI InChI=1S/C27H34F3N3O5S/c1-2-39(37,38)22-9-5-18(6-10-22)23(15-34)32-26(36)19-11-20-14-33(24(16-35)25(20)31-12-19)13-17-3-7-21(8-4-17)27(28,29)30/h5-6,9-12,17,21,23-24,34-35H,2-4,7-8,13-16H2,1H3,(H,32,36)/t17-,21-,23-,24+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351733
(US9796710, Compound 28)Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@@H](C)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:28.32,11.14,21.22,wD:25.25,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;4.2,1.78,;5.53,2.55,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.33,-4.03,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,)| Show InChI InChI=1S/C27H34F3N3O4S/c1-3-38(36,37)23-10-6-19(7-11-23)24(16-34)32-26(35)20-12-21-15-33(17(2)25(21)31-13-20)14-18-4-8-22(9-5-18)27(28,29)30/h6-7,10-13,17-18,22,24,34H,3-5,8-9,14-16H2,1-2H3,(H,32,35)/t17-,18-,22-,24+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (... |
US Patent US9796710 (2017)
BindingDB Entry DOI: 10.7270/Q2RN3B08 |
More data for this
Ligand-Target Pair | |
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