Found 22 hits Enz. Inhib. hit(s) with all data for assayid = 7 entry = 50033046 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 |
|---|
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338324
((+/-)-(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4...)Show SMILES C[C@@H]1[C@@H](O)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2cc[nH]c12 |r,wU:2.2,wD:1.0,(14.53,-20.63,;14.54,-22.18,;15.87,-22.97,;17.22,-22.22,;15.85,-24.51,;15.83,-26.05,;17.38,-24.51,;14.5,-25.26,;13.19,-24.48,;11.84,-25.24,;10.52,-24.45,;9.17,-25.2,;10.55,-22.91,;11.88,-22.15,;11.9,-20.61,;13.21,-22.94,;9.22,-22.12,;7.88,-22.87,;6.56,-22.08,;6.58,-20.54,;7.92,-19.79,;8.26,-18.29,;9.79,-18.15,;10.4,-19.56,;9.24,-20.58,)| Show InChI InChI=1S/C20H20F2N2O/c1-10-15-14(24-20(2,3)19(10)25)9-13(21)16(17(15)22)12-6-4-5-11-7-8-23-18(11)12/h4-10,19,23-25H,1-3H3/t10-,19+/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM19190
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)Show SMILES [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |r,c:27,t:23| Show InChI InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 | PDB
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| DrugBank
Article
PubMed
| n/a | n/a | 4.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338741
((3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,...)Show SMILES COc1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(F)c(c(F)cc3NC2(C)C)-c2cccc3c(Cl)c[nH]c23)cc1Cl |r,wU:10.9,wD:11.11,(36.62,-.13,;35.28,-.9,;33.95,-.12,;32.61,-.89,;31.28,-.12,;31.29,1.42,;29.96,2.19,;28.62,1.43,;28.62,-.11,;27.29,2.2,;25.95,1.43,;24.61,2.21,;24.61,3.75,;23.28,1.44,;21.95,2.2,;21.94,3.74,;20.62,1.43,;20.61,-.11,;19.28,-.88,;21.95,-.88,;23.28,-.11,;24.61,-.88,;25.95,-.11,;27.49,-.11,;25.94,-1.65,;19.28,2.2,;19.29,3.74,;17.96,4.51,;16.62,3.74,;16.63,2.18,;15.5,1.15,;13.99,1.46,;16.13,-.24,;17.66,-.07,;17.96,1.43,;32.62,2.19,;33.95,1.42,;35.28,2.19,)| Show InChI InChI=1S/C28H25Cl2F2N3O3/c1-13-22-20(11-19(31)23(24(22)32)16-7-5-6-15-18(30)12-33-25(15)16)35-28(2,3)26(13)38-27(36)34-14-8-9-21(37-4)17(29)10-14/h5-13,26,33,35H,1-4H3,(H,34,36)/t13-,26+/m0/s1 | PDB
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| n/a | n/a | 5.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338740
((3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trime...)Show SMILES COc1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(F)c(c(F)cc3NC2(C)C)-c2cccc3cc[nH]c23)cc1Cl |r,wU:10.9,wD:11.11,(19.96,-9.41,;18.63,-10.18,;17.3,-9.4,;15.96,-10.17,;14.63,-9.4,;14.64,-7.86,;13.3,-7.08,;11.97,-7.85,;11.96,-9.39,;10.64,-7.08,;9.3,-7.84,;7.96,-7.07,;7.96,-5.53,;6.63,-7.84,;5.29,-7.08,;5.29,-5.54,;3.96,-7.85,;3.96,-9.39,;2.63,-10.16,;5.3,-10.16,;6.63,-9.39,;7.96,-10.16,;9.3,-9.39,;10.06,-10.73,;10.84,-9.4,;2.63,-7.08,;2.64,-5.54,;1.3,-4.77,;-.03,-5.54,;-.03,-7.09,;-1.15,-8.13,;-.52,-9.52,;1,-9.35,;1.31,-7.85,;15.96,-7.09,;17.3,-7.86,;18.63,-7.08,)| Show InChI InChI=1S/C28H26ClF2N3O3/c1-14-22-20(13-19(30)23(24(22)31)17-7-5-6-15-10-11-32-25(15)17)34-28(2,3)26(14)37-27(35)33-16-8-9-21(36-4)18(29)12-16/h5-14,26,32,34H,1-4H3,(H,33,35)/t14-,26+/m0/s1 | PDB
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| n/a | n/a | 7.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338725
((3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,...)Show SMILES C[C@@H]1[C@@H](OC(=O)Nc2ccc(cc2)C#N)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2c(Cl)c[nH]c12 |r,wU:2.2,wD:1.0,(1.05,-15.65,;1.05,-17.19,;2.39,-17.96,;3.72,-17.2,;5.05,-17.97,;5.05,-19.51,;6.39,-17.2,;7.72,-17.98,;7.71,-19.52,;9.05,-20.29,;10.38,-19.52,;10.38,-17.98,;9.05,-17.21,;11.72,-20.3,;13.05,-21.07,;2.38,-19.51,;3.92,-19.51,;2.37,-21.05,;1.04,-20.28,;-.29,-19.51,;-1.62,-20.28,;-2.95,-19.51,;-4.29,-20.28,;-2.95,-17.97,;-1.62,-17.2,;-1.63,-15.66,;-.29,-17.96,;-4.28,-17.2,;-4.28,-15.66,;-5.61,-14.89,;-6.95,-15.66,;-6.94,-17.21,;-8.07,-18.25,;-9.58,-17.94,;-7.43,-19.64,;-5.91,-19.47,;-5.61,-17.97,)| Show InChI InChI=1S/C28H23ClF2N4O2/c1-14-22-21(11-20(30)23(24(22)31)18-6-4-5-17-19(29)13-33-25(17)18)35-28(2,3)26(14)37-27(36)34-16-9-7-15(12-32)8-10-16/h4-11,13-14,26,33,35H,1-3H3,(H,34,36)/t14-,26+/m0/s1 | PDB
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| n/a | n/a | 8.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338728
((3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trime...)Show SMILES C[C@@H]1[C@@H](OC(=O)Nc2ccc(cc2)N(C)C)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2cc[nH]c12 |r,wU:2.2,wD:1.0,(23.84,-25.58,;23.84,-27.12,;25.18,-27.9,;26.52,-27.14,;27.85,-27.91,;27.85,-29.45,;29.19,-27.14,;30.52,-27.92,;30.51,-29.46,;31.84,-30.23,;33.18,-29.46,;33.18,-27.91,;31.85,-27.15,;34.51,-30.23,;34.51,-31.77,;35.85,-29.47,;25.18,-29.45,;26.72,-29.45,;25.17,-30.99,;23.84,-30.22,;22.51,-29.45,;21.18,-30.22,;19.84,-29.45,;18.51,-30.22,;19.85,-27.91,;21.18,-27.14,;21.17,-25.6,;22.51,-27.9,;18.51,-27.14,;18.52,-25.6,;17.19,-24.83,;15.85,-25.6,;15.86,-27.15,;14.73,-28.19,;15.36,-29.58,;16.89,-29.41,;17.19,-27.91,)| Show InChI InChI=1S/C29H30F2N4O2/c1-16-23-22(15-21(30)24(25(23)31)20-8-6-7-17-13-14-32-26(17)20)34-29(2,3)27(16)37-28(36)33-18-9-11-19(12-10-18)35(4)5/h6-16,27,32,34H,1-5H3,(H,33,36)/t16-,27+/m0/s1 | PDB
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| n/a | n/a | 8.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338723
((3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trime...)Show SMILES C[C@@H]1[C@@H](OC(=O)Nc2ccc3OCOc3c2)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2cc[nH]c12 |r,wU:2.2,wD:1.0,(-.58,-6.62,;-.58,-8.16,;.76,-8.94,;2.1,-8.17,;3.43,-8.95,;3.42,-10.49,;4.76,-8.18,;6.1,-8.95,;6.09,-10.49,;7.42,-11.27,;8.76,-10.49,;10.22,-10.97,;11.13,-9.72,;10.22,-8.47,;8.76,-8.95,;7.42,-8.19,;.76,-10.49,;2.29,-10.48,;.75,-12.02,;-.58,-11.25,;-1.91,-10.48,;-3.24,-11.26,;-4.58,-10.49,;-5.91,-11.26,;-4.58,-8.94,;-3.25,-8.17,;-3.25,-6.63,;-1.91,-8.94,;-5.91,-8.17,;-5.9,-6.63,;-7.24,-5.86,;-8.57,-6.63,;-8.57,-8.19,;-9.69,-9.23,;-9.06,-10.62,;-7.54,-10.44,;-7.23,-8.94,)| Show InChI InChI=1S/C28H25F2N3O4/c1-14-22-19(12-18(29)23(24(22)30)17-6-4-5-15-9-10-31-25(15)17)33-28(2,3)26(14)37-27(34)32-16-7-8-20-21(11-16)36-13-35-20/h4-12,14,26,31,33H,13H2,1-3H3,(H,32,34)/t14-,26+/m0/s1 | PDB
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| n/a | n/a | 8.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338738
((3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,...)Show SMILES C[C@@H]1[C@@H](OC(=O)Nc2ccccc2)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2c(Cl)c[nH]c12 |r,wU:2.2,wD:1.0,(1.33,-45.61,;1.33,-47.15,;2.67,-47.93,;4.01,-47.16,;5.34,-47.94,;5.34,-49.48,;6.68,-47.17,;8.01,-47.94,;8,-49.48,;9.33,-50.26,;10.67,-49.49,;10.67,-47.94,;9.34,-47.18,;2.67,-49.48,;4.21,-49.47,;2.66,-51.01,;1.33,-50.24,;-0,-49.47,;-1.33,-50.25,;-2.66,-49.48,;-4,-50.25,;-2.66,-47.93,;-1.33,-47.16,;-1.34,-45.62,;0,-47.93,;-4,-47.16,;-3.99,-45.62,;-5.32,-44.85,;-6.66,-45.62,;-6.65,-47.18,;-7.78,-48.22,;-9.29,-47.91,;-7.14,-49.61,;-5.62,-49.43,;-5.32,-47.93,)| Show InChI InChI=1S/C27H24ClF2N3O2/c1-14-21-20(33-27(2,3)25(14)35-26(34)32-15-8-5-4-6-9-15)12-19(29)22(23(21)30)17-11-7-10-16-18(28)13-31-24(16)17/h4-14,25,31,33H,1-3H3,(H,32,34)/t14-,25+/m0/s1 | PDB
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| n/a | n/a | 9.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338724
((3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trime...)Show SMILES C[C@@H]1[C@@H](OC(=O)Nc2ccc(cc2)C#N)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2cc[nH]c12 |r,wU:2.2,wD:1.0,(24.91,-7.32,;24.91,-8.86,;26.25,-9.64,;27.58,-8.87,;28.92,-9.64,;28.91,-11.18,;30.25,-8.88,;31.58,-9.65,;31.58,-11.19,;32.91,-11.96,;34.25,-11.2,;34.24,-9.65,;32.91,-8.88,;35.58,-11.97,;36.91,-12.74,;26.25,-11.18,;27.78,-11.18,;26.23,-12.72,;24.9,-11.95,;23.57,-11.18,;22.24,-11.95,;20.91,-11.18,;19.57,-11.95,;20.91,-9.64,;22.24,-8.87,;22.23,-7.33,;23.57,-9.63,;19.58,-8.87,;19.58,-7.33,;18.25,-6.56,;16.91,-7.33,;16.92,-8.89,;15.79,-9.92,;16.43,-11.31,;17.95,-11.14,;18.25,-9.64,)| Show InChI InChI=1S/C28H24F2N4O2/c1-15-22-21(13-20(29)23(24(22)30)19-6-4-5-17-11-12-32-25(17)19)34-28(2,3)26(15)36-27(35)33-18-9-7-16(14-31)8-10-18/h4-13,15,26,32,34H,1-3H3,(H,33,35)/t15-,26+/m0/s1 | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338732
((+/-)-(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4...)Show SMILES CNC(=O)O[C@@H]1[C@@H](C)c2c(NC1(C)C)cc(F)c(c2F)-c1cccc2cc[nH]c12 |r,wU:5.4,wD:6.6,(14.22,-7.79,;12.89,-7.01,;11.56,-7.78,;11.55,-9.32,;10.22,-7.01,;8.89,-7.77,;7.55,-7,;7.55,-5.46,;6.22,-7.77,;6.21,-9.32,;7.54,-10.09,;8.89,-9.32,;9.65,-10.66,;10.43,-9.33,;4.88,-10.09,;3.55,-9.32,;2.22,-10.09,;3.55,-7.78,;4.88,-7.01,;4.88,-5.47,;2.22,-7.01,;2.22,-5.47,;.89,-4.7,;-.44,-5.47,;-.44,-7.02,;-1.57,-8.06,;-.93,-9.45,;.59,-9.28,;.9,-7.78,)| Show InChI InChI=1S/C22H23F2N3O2/c1-11-16-15(27-22(2,3)20(11)29-21(28)25-4)10-14(23)17(18(16)24)13-7-5-6-12-8-9-26-19(12)13/h5-11,20,26-27H,1-4H3,(H,25,28)/t11-,20+/m0/s1 | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338733
((+/-)-(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-diflu...)Show SMILES CNC(=O)O[C@@H]1[C@@H](C)c2c(F)c(c(F)cc2NC1(C)C)-c1cccc2c(Cl)c[nH]c12 |r,wU:5.4,wD:6.6,(8.99,-9.44,;7.66,-8.67,;6.32,-9.44,;6.32,-10.98,;4.99,-8.66,;3.65,-9.43,;2.31,-8.65,;2.31,-7.11,;.98,-9.43,;-.35,-8.66,;-.36,-7.12,;-1.68,-9.43,;-1.68,-10.98,;-3.02,-11.75,;-.35,-11.75,;.98,-10.97,;2.31,-11.74,;3.65,-10.98,;5.19,-10.97,;3.64,-12.51,;-3.02,-8.66,;-3.01,-7.12,;-4.34,-6.35,;-5.68,-7.12,;-5.67,-8.68,;-6.8,-9.72,;-8.31,-9.41,;-6.16,-11.11,;-4.64,-10.93,;-4.34,-9.43,)| Show InChI InChI=1S/C22H22ClF2N3O2/c1-10-16-15(28-22(2,3)20(10)30-21(29)26-4)8-14(24)17(18(16)25)12-7-5-6-11-13(23)9-27-19(11)12/h5-10,20,27-28H,1-4H3,(H,26,29)/t10-,20+/m0/s1 | PDB
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338730
((+/-)-(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4...)Show SMILES C[C@@H]1[C@@H](OC(=O)Nc2cccc(c2)C#N)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2cc[nH]c12 |r,wU:2.2,wD:1.0,(22.68,-34.96,;22.68,-36.5,;24.02,-37.28,;25.36,-36.51,;26.69,-37.28,;26.69,-38.82,;28.03,-36.52,;29.36,-37.29,;29.35,-38.83,;30.68,-39.6,;32.02,-38.83,;32.02,-37.29,;30.69,-36.52,;33.35,-36.52,;34.68,-35.74,;24.02,-38.82,;25.56,-38.82,;24.01,-40.36,;22.68,-39.59,;21.35,-38.82,;20.02,-39.59,;18.69,-38.82,;17.35,-39.59,;18.69,-37.28,;20.02,-36.51,;20.01,-34.97,;21.35,-37.27,;17.35,-36.51,;17.36,-34.97,;16.03,-34.2,;14.69,-34.97,;14.7,-36.53,;13.57,-37.56,;14.21,-38.95,;15.73,-38.78,;16.03,-37.28,)| Show InChI InChI=1S/C28H24F2N4O2/c1-15-22-21(13-20(29)23(24(22)30)19-9-5-7-17-10-11-32-25(17)19)34-28(2,3)26(15)36-27(35)33-18-8-4-6-16(12-18)14-31/h4-13,15,26,32,34H,1-3H3,(H,33,35)/t15-,26+/m0/s1 | PDB
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| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338736
((+/-)-(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-diflu...)Show SMILES C[C@@H]1[C@@H](OC(=O)NC2CCCCC2)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2c(Cl)c[nH]c12 |r,wU:2.2,wD:1.0,(9.67,-11.46,;9.67,-13,;11.01,-13.78,;12.35,-13.01,;13.68,-13.79,;13.68,-15.33,;15.01,-13.02,;16.35,-13.79,;16.33,-15.33,;17.66,-16.1,;19,-15.34,;19,-13.8,;17.67,-13.02,;11.01,-15.33,;11.77,-16.66,;12.55,-15.33,;9.67,-16.09,;8.34,-15.32,;7.01,-16.1,;5.67,-15.33,;4.34,-16.1,;5.68,-13.78,;7,-13.01,;7,-11.47,;8.34,-13.78,;4.34,-13.01,;4.35,-11.47,;3.02,-10.7,;1.68,-11.47,;1.69,-13.03,;.56,-14.06,;-.95,-13.76,;1.19,-15.46,;2.71,-15.28,;3.02,-13.78,)| Show InChI InChI=1S/C27H30ClF2N3O2/c1-14-21-20(33-27(2,3)25(14)35-26(34)32-15-8-5-4-6-9-15)12-19(29)22(23(21)30)17-11-7-10-16-18(28)13-31-24(16)17/h7,10-15,25,31,33H,4-6,8-9H2,1-3H3,(H,32,34)/t14-,25+/m0/s1 | PDB
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Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338729
((+/-)-(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4...)Show SMILES C[C@@H]1[C@@H](OC(=O)Nc2ccc(cc2)C(C)=O)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2cc[nH]c12 |r,wU:2.2,wD:1.0,(-.28,-33.91,;-.28,-35.45,;1.06,-36.23,;2.39,-35.46,;3.72,-36.23,;3.72,-37.77,;5.06,-35.47,;6.39,-36.24,;6.38,-37.78,;7.71,-38.55,;9.05,-37.78,;9.05,-36.24,;7.72,-35.47,;10.38,-38.56,;11.72,-37.79,;10.38,-40.1,;1.05,-37.77,;2.59,-37.77,;1.04,-39.31,;-.29,-38.54,;-1.62,-37.77,;-2.95,-38.54,;-4.28,-37.77,;-5.62,-38.54,;-4.28,-36.23,;-2.95,-35.46,;-2.96,-33.92,;-1.62,-36.22,;-5.61,-35.46,;-5.61,-33.92,;-6.94,-33.15,;-8.28,-33.92,;-8.27,-35.48,;-9.4,-36.51,;-8.76,-37.9,;-7.24,-37.73,;-6.94,-36.23,)| Show InChI InChI=1S/C29H27F2N3O3/c1-15-23-22(14-21(30)24(25(23)31)20-7-5-6-18-12-13-32-26(18)20)34-29(3,4)27(15)37-28(36)33-19-10-8-17(9-11-19)16(2)35/h5-15,27,32,34H,1-4H3,(H,33,36)/t15-,27+/m0/s1 | PDB
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| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338727
(CHEMBL1684355 | methyl 4-(((3R,4S)-5,7-difluoro-6-...)Show SMILES COC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(NC2(C)C)cc(F)c(c3F)-c2cccc3cc[nH]c23)cc1 |r,wU:12.11,wD:13.13,(12.41,-29.05,;11.07,-28.28,;9.74,-29.05,;9.74,-30.59,;8.41,-28.28,;7.07,-29.05,;5.74,-28.27,;5.75,-26.73,;4.41,-25.96,;3.08,-26.73,;3.07,-28.27,;1.75,-25.95,;.41,-26.72,;-.93,-25.94,;-.93,-24.4,;-2.26,-26.72,;-2.26,-28.26,;-.93,-29.03,;.41,-28.27,;1.94,-28.26,;.4,-29.8,;-3.59,-29.04,;-4.93,-28.27,;-6.26,-29.04,;-4.93,-26.72,;-3.6,-25.95,;-3.6,-24.41,;-6.26,-25.95,;-6.25,-24.41,;-7.59,-23.64,;-8.92,-24.41,;-8.92,-25.97,;-10.04,-27.01,;-9.41,-28.4,;-7.89,-28.22,;-7.58,-26.72,;7.07,-25.97,;8.41,-26.73,)| Show InChI InChI=1S/C29H27F2N3O4/c1-15-22-21(14-20(30)23(24(22)31)19-7-5-6-16-12-13-32-25(16)19)34-29(2,3)26(15)38-28(36)33-18-10-8-17(9-11-18)27(35)37-4/h5-15,26,32,34H,1-4H3,(H,33,36)/t15-,26+/m0/s1 | PDB
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| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338737
((3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trime...)Show SMILES C[C@@H]1[C@@H](OC(=O)Nc2ccccc2)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2cc[nH]c12 |r,wU:2.2,wD:1.0,(20.74,-34.66,;20.74,-36.2,;22.08,-36.98,;23.42,-36.22,;24.75,-36.99,;24.75,-38.53,;26.09,-36.22,;27.42,-37,;27.41,-38.54,;28.74,-39.31,;30.08,-38.54,;30.08,-37,;28.75,-36.23,;22.08,-38.53,;23.62,-38.53,;22.07,-40.07,;20.74,-39.3,;19.41,-38.53,;18.08,-39.3,;16.74,-38.53,;15.41,-39.3,;16.74,-36.99,;18.07,-36.22,;18.07,-34.68,;19.41,-36.98,;15.41,-36.22,;15.42,-34.68,;14.08,-33.91,;12.75,-34.68,;12.76,-36.23,;11.63,-37.27,;12.26,-38.66,;13.78,-38.49,;14.09,-36.99,)| Show InChI InChI=1S/C27H25F2N3O2/c1-15-21-20(32-27(2,3)25(15)34-26(33)31-17-9-5-4-6-10-17)14-19(28)22(23(21)29)18-11-7-8-16-12-13-30-24(16)18/h4-15,25,30,32H,1-3H3,(H,31,33)/t15-,25+/m0/s1 | PDB
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Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338726
((3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trime...)Show SMILES C[C@@H]1[C@@H](OC(=O)Nc2ccc(Cl)cc2)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2cc[nH]c12 |r,wU:2.2,wD:1.0,(24.33,-16.66,;24.33,-18.2,;25.66,-18.97,;27,-18.21,;28.33,-18.98,;28.33,-20.52,;29.67,-18.21,;31,-18.99,;30.99,-20.53,;32.32,-21.3,;33.66,-20.53,;34.99,-21.31,;33.66,-18.99,;32.33,-18.22,;25.66,-20.52,;27.2,-20.52,;25.65,-22.06,;24.32,-21.29,;22.99,-20.52,;21.66,-21.29,;20.33,-20.52,;18.99,-21.29,;20.33,-18.98,;21.66,-18.21,;21.65,-16.67,;22.99,-18.97,;18.99,-18.21,;19,-16.67,;17.67,-15.9,;16.33,-16.67,;16.34,-18.22,;15.21,-19.26,;15.85,-20.65,;17.37,-20.48,;17.67,-18.98,)| Show InChI InChI=1S/C27H24ClF2N3O2/c1-14-21-20(13-19(29)22(23(21)30)18-6-4-5-15-11-12-31-24(15)18)33-27(2,3)25(14)35-26(34)32-17-9-7-16(28)8-10-17/h4-14,25,31,33H,1-3H3,(H,32,34)/t14-,25+/m0/s1 | PDB
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Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338734
((+/-)-(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-diflu...)Show SMILES C[C@@H]1[C@@H](OC(=O)NCc2ccccc2)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2c(Cl)c[nH]c12 |r,wU:2.2,wD:1.0,(22.89,-7.03,;22.89,-8.57,;24.23,-9.35,;25.56,-8.58,;26.89,-9.35,;26.89,-10.89,;28.23,-8.59,;29.56,-9.36,;30.9,-8.59,;32.22,-9.37,;33.56,-8.61,;33.56,-7.06,;32.22,-6.29,;30.89,-7.06,;24.22,-10.89,;25.76,-10.89,;24.21,-12.43,;22.88,-11.66,;21.55,-10.89,;20.22,-11.66,;18.89,-10.89,;17.55,-11.66,;18.89,-9.35,;20.22,-8.58,;20.21,-7.04,;21.55,-9.34,;17.56,-8.58,;17.56,-7.04,;16.23,-6.27,;14.89,-7.04,;14.9,-8.6,;13.77,-9.63,;12.26,-9.32,;14.41,-11.02,;15.93,-10.85,;16.23,-9.35,)| Show InChI InChI=1S/C28H26ClF2N3O2/c1-15-22-21(34-28(2,3)26(15)36-27(35)33-13-16-8-5-4-6-9-16)12-20(30)23(24(22)31)18-11-7-10-17-19(29)14-32-25(17)18/h4-12,14-15,26,32,34H,13H2,1-3H3,(H,33,35)/t15-,26+/m0/s1 | PDB
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Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338735
((+/-)-(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-diflu...)Show SMILES CC(C)NC(=O)O[C@@H]1[C@@H](C)c2c(NC1(C)C)cc(F)c(c2F)-c1cccc2c(Cl)c[nH]c12 |r,wU:7.6,wD:8.8,(8.71,-22.74,;7.37,-23.51,;7.37,-25.05,;6.04,-22.73,;4.7,-23.5,;4.7,-25.04,;3.37,-22.73,;2.04,-23.49,;.7,-22.71,;.7,-21.17,;-.64,-23.49,;-.64,-25.04,;.69,-25.81,;2.03,-25.04,;3.57,-25.04,;2.02,-26.58,;-1.97,-25.81,;-3.3,-25.04,;-4.64,-25.81,;-3.3,-23.5,;-1.97,-22.73,;-1.98,-21.19,;-4.63,-22.73,;-4.63,-21.19,;-5.96,-20.42,;-7.3,-21.19,;-7.29,-22.74,;-8.42,-23.78,;-9.93,-23.47,;-7.78,-25.17,;-6.26,-25,;-5.96,-23.5,)| Show InChI InChI=1S/C24H26ClF2N3O2/c1-11(2)29-23(31)32-22-12(3)18-17(30-24(22,4)5)9-16(26)19(20(18)27)14-8-6-7-13-15(25)10-28-21(13)14/h6-12,22,28,30H,1-5H3,(H,29,31)/t12-,22+/m0/s1 | PDB
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Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338731
((+/-)-(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4...)Show SMILES C[C@@H]1[C@@H](OC(=O)Nc2cccc(c2)C(C)=O)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2cc[nH]c12 |r,wU:2.2,wD:1.0,(.23,-44.76,;.23,-46.3,;1.57,-47.08,;2.9,-46.31,;4.24,-47.08,;4.23,-48.62,;5.57,-46.32,;6.9,-47.09,;6.9,-48.63,;8.23,-49.4,;9.57,-48.63,;9.56,-47.09,;8.23,-46.32,;10.9,-46.32,;12.23,-47.08,;10.9,-44.78,;1.57,-48.62,;3.1,-48.62,;1.56,-50.16,;.23,-49.39,;-1.11,-48.62,;-2.43,-49.39,;-3.77,-48.62,;-5.1,-49.39,;-3.77,-47.08,;-2.44,-46.31,;-2.44,-44.77,;-1.1,-47.07,;-5.1,-46.31,;-5.09,-44.77,;-6.43,-44,;-7.76,-44.77,;-7.76,-46.33,;-8.88,-47.36,;-8.25,-48.75,;-6.73,-48.58,;-6.42,-47.08,)| Show InChI InChI=1S/C29H27F2N3O3/c1-15-23-22(14-21(30)24(25(23)31)20-10-6-7-17-11-12-32-26(17)20)34-29(3,4)27(15)37-28(36)33-19-9-5-8-18(13-19)16(2)35/h5-15,27,32,34H,1-4H3,(H,33,36)/t15-,27+/m0/s1 | PDB
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UniProtKB/SwissProt
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 49 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338742
((+/-)-(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4...)Show SMILES C[C@@H]1[C@@H](OC(=O)N2CCCCC2)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2cc[nH]c12 |r,wU:2.2,wD:1.0,(-.42,-33.42,;-.42,-34.96,;.92,-35.74,;2.26,-34.98,;3.59,-35.75,;3.59,-37.29,;4.93,-34.98,;6.25,-35.76,;7.58,-35,;7.59,-33.46,;6.26,-32.68,;4.92,-33.45,;.92,-37.29,;2.46,-37.29,;.91,-38.83,;-.42,-38.06,;-1.75,-37.29,;-3.08,-38.06,;-4.41,-37.29,;-5.75,-38.06,;-4.41,-35.75,;-3.08,-34.98,;-3.09,-33.44,;-1.75,-35.74,;-5.75,-34.98,;-5.74,-33.44,;-7.07,-32.67,;-8.41,-33.44,;-8.4,-34.99,;-9.53,-36.03,;-8.89,-37.42,;-7.37,-37.25,;-7.07,-35.75,)| Show InChI InChI=1S/C26H29F2N3O2/c1-15-20-19(30-26(2,3)24(15)33-25(32)31-12-5-4-6-13-31)14-18(27)21(22(20)28)17-9-7-8-16-10-11-29-23(16)17/h7-11,14-15,24,29-30H,4-6,12-13H2,1-3H3/t15-,24+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50338739
((3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trime...)Show SMILES C[C@@H]1[C@@H](OC(=O)N(C)c2ccccc2)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2cc[nH]c12 |r,wU:2.2,wD:1.0,(23.61,-45.85,;23.61,-47.39,;24.95,-48.16,;26.28,-47.4,;27.62,-48.17,;27.61,-49.71,;28.95,-47.4,;28.96,-45.86,;30.28,-48.18,;30.28,-49.72,;31.61,-50.49,;32.95,-49.72,;32.94,-48.18,;31.61,-47.41,;24.95,-49.71,;26.48,-49.71,;24.94,-51.25,;23.61,-50.48,;22.27,-49.71,;20.95,-50.48,;19.61,-49.71,;18.28,-50.48,;19.61,-48.17,;20.94,-47.4,;20.94,-45.86,;22.28,-48.16,;18.28,-47.4,;18.29,-45.86,;16.95,-45.09,;15.62,-45.86,;15.62,-47.41,;14.5,-48.45,;15.13,-49.84,;16.65,-49.67,;16.96,-48.17,)| Show InChI InChI=1S/C28H27F2N3O2/c1-16-22-21(15-20(29)23(24(22)30)19-12-8-9-17-13-14-31-25(17)19)32-28(2,3)26(16)35-27(34)33(4)18-10-6-5-7-11-18/h5-16,26,31-32H,1-4H3/t16-,26+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals
Curated by ChEMBL
| Assay Description
Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin... |
Bioorg Med Chem Lett 21: 1658-62 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4 |
More data for this
Ligand-Target Pair | |
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