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Compile Data Set for Download or QSAR

Found 4579 hits with Last Name = 'xia' and Initial = 'z'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299269
PNG
(US9593113, Example 34)
Show SMILES CC(C)Oc1ccc(cc1)-c1ccc2[C@H](c3cccc(F)c3Oc2n1)C(C)(C)C(=O)NC(N)=O
Show InChI InChI=1/C26H26FN3O4/c1-14(2)33-16-10-8-15(9-11-16)20-13-12-18-21(26(3,4)24(31)30-25(28)32)17-6-5-7-19(27)22(17)34-23(18)29-20/h5-14,21H,1-4H3,(H3,28,30,31,32)/t21-/s2
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0.25n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299305
PNG
(US9593113, Example 69)
Show SMILES CC(C)(O)c1ccc(cc1)-c1ccc2[C@H](c3cccc(F)c3Oc2n1)C(C)(C)C(=O)NC(N)=O
Show InChI InChI=1/C26H26FN3O4/c1-25(2,23(31)30-24(28)32)20-16-6-5-7-18(27)21(16)34-22-17(20)12-13-19(29-22)14-8-10-15(11-9-14)26(3,4)33/h5-13,20,33H,1-4H3,(H3,28,30,31,32)/t20-/s2
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0.320n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299270
PNG
(US9593113, Example 35 | US9593113, Example 47)
Show SMILES CC(C)Oc1ccc(cc1F)-c1ccc2[C@H](c3cccc(F)c3Oc2n1)C(C)(C)C(=O)NC(N)=O
Show InChI InChI=1/C26H25F2N3O4/c1-13(2)34-20-11-8-14(12-18(20)28)19-10-9-16-21(26(3,4)24(32)31-25(29)33)15-6-5-7-17(27)22(15)35-23(16)30-19/h5-13,21H,1-4H3,(H3,29,31,32,33)/t21-/s2
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299266
PNG
(US9593113, Example 31)
Show SMILES CCS(=O)(=O)c1ccc(cc1)-c1ccc2[C@H](c3cccc(F)c3Oc2n1)C(C)(C)C(=O)NC(N)=O
Show InChI InChI=1/C25H24FN3O5S/c1-4-35(32,33)15-10-8-14(9-11-15)19-13-12-17-20(25(2,3)23(30)29-24(27)31)16-6-5-7-18(26)21(16)34-22(17)28-19/h5-13,20H,4H2,1-3H3,(H3,27,29,30,31)/t20-/s2
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0.430n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299293
PNG
(US9593113, Example 57 | US9593113, Example 65)
Show SMILES CC(C)Oc1ccc(cn1)-c1ccc2[C@H](c3ccccc3Oc2n1)C(C)(C)C(=O)NC(N)=O
Show InChI InChI=1/C25H26N4O4/c1-14(2)32-20-12-9-15(13-27-20)18-11-10-17-21(25(3,4)23(30)29-24(26)31)16-7-5-6-8-19(16)33-22(17)28-18/h5-14,21H,1-4H3,(H3,26,29,30,31)/t21-/s2
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0.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(RAT)
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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0.520n/an/an/an/an/an/an/an/a



DVanderbilt Program in Drug Discovery

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from rat recombinant muscarinic M4 receptor expressed in CHO cells after 2 hrs by microplate scintillation counting


Nat Chem Biol 4: 42-50 (2007)


Article DOI: 10.1038/nchembio.2007.55
BindingDB Entry DOI: 10.7270/Q2D50N55
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(RAT)
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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0.520n/an/an/an/an/an/an/an/a



DVanderbilt Program in Drug Discovery

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from rat recombinant muscarinic M4 receptor expressed in CHO cells after 2 hrs by microplate scintillation counting


Nat Chem Biol 4: 42-50 (2007)


Article DOI: 10.1038/nchembio.2007.55
BindingDB Entry DOI: 10.7270/Q2D50N55
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299318
PNG
(US9593113, Example 82)
Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1ccc2[C@H](c3ccccc3Oc2n1)C(C)(C)C(=O)NC(N)=O
Show InChI InChI=1/C26H27N3O5S/c1-15(2)35(32,33)17-11-9-16(10-12-17)20-14-13-19-22(26(3,4)24(30)29-25(27)31)18-7-5-6-8-21(18)34-23(19)28-20/h5-15,22H,1-4H3,(H3,27,29,30,31)/t22-/s2
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0.580n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299268
PNG
(US9593113, Example 33)
Show SMILES CC(C)([C@@H]1c2ccc(nc2Oc2c(F)cccc12)-c1ccc(cc1)S(C)(=O)=O)C(=O)NC(N)=O
Show InChI InChI=1/C24H22FN3O5S/c1-24(2,22(29)28-23(26)30)19-15-5-4-6-17(25)20(15)33-21-16(19)11-12-18(27-21)13-7-9-14(10-8-13)34(3,31)32/h4-12,19H,1-3H3,(H3,26,28,29,30)/t19-/s2
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0.590n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299304
PNG
(US9593113, Example 68)
Show SMILES COc1ccc(CNC(=O)NC(=O)C(C)(C)[C@@H]2c3ccc(nc3Oc3c(F)cccc23)-c2ccc(OC(C)C)nc2)cc1
Show InChI InChI=1/C33H33FN4O5/c1-19(2)42-27-16-11-21(18-35-27)26-15-14-24-28(23-7-6-8-25(34)29(23)43-30(24)37-26)33(3,4)31(39)38-32(40)36-17-20-9-12-22(41-5)13-10-20/h6-16,18-19,28H,17H2,1-5H3,(H2,36,38,39,40)/t28-/s2
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0.630n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM351897
PNG
((S)-5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-y...)
Show SMILES CCOc1ccc(cc1)-c1ccc2[C@H](c3cccc(F)c3Oc2n1)C(C)(C)c1nc2nccnc2[nH]1
Show InChI InChI=1/C28H24FN5O2/c1-4-35-17-10-8-16(9-11-17)21-13-12-19-22(18-6-5-7-20(29)23(18)36-26(19)32-21)28(2,3)27-33-24-25(34-27)31-15-14-30-24/h5-15,22H,4H2,1-3H3,(H,30,31,33,34)/t22-/s2
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0.660n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
In order to measure the binding of compounds on the glucocorticoid receptor a commercially available kit was used (Glucocorticoid receptor competitor...


US Patent US9796720 (2017)


Article DOI: 10.1021/jm0492094
BindingDB Entry DOI: 10.7270/Q2H41TJ4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM351895
PNG
((S)-5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-y...)
Show SMILES CC(C)Oc1ccc(cc1F)-c1ccc2[C@H](c3cccc(F)c3Oc2n1)C(C)(C)c1nc2nccnc2[nH]1
Show InChI InChI=1/C29H25F2N5O2/c1-15(2)37-22-11-8-16(14-20(22)31)21-10-9-18-23(17-6-5-7-19(30)24(17)38-27(18)34-21)29(3,4)28-35-25-26(36-28)33-13-12-32-25/h5-15,23H,1-4H3,(H,32,33,35,36)/t23-/s2
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0.670n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
In order to measure the binding of compounds on the glucocorticoid receptor a commercially available kit was used (Glucocorticoid receptor competitor...


US Patent US9796720 (2017)


Article DOI: 10.1021/jm0492094
BindingDB Entry DOI: 10.7270/Q2H41TJ4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50048342
PNG
(CHEMBL3315064 | US9593113, Example 30)
Show SMILES CC(C)([C@@H]1c2ccc(nc2Oc2c(F)cccc12)-c1ccc(cc1)C(=O)N1CCCC1)C(=O)NC(N)=O
Show InChI InChI=1/C28H27FN4O4/c1-28(2,26(35)32-27(30)36)22-18-6-5-7-20(29)23(18)37-24-19(22)12-13-21(31-24)16-8-10-17(11-9-16)25(34)33-14-3-4-15-33/h5-13,22H,3-4,14-15H2,1-2H3,(H3,30,32,35,36)/t22-/s2
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 3268-73 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.010
BindingDB Entry DOI: 10.7270/Q21N82SN
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50048348
PNG
(CHEMBL3315070)
Show SMILES CC(C)Oc1ccc(cn1)-c1ccc2[C@H](c3cccc(F)c3Oc2n1)C(C)(C)C(=O)NC(N)=O
Show InChI InChI=1/C25H25FN4O4/c1-13(2)33-19-11-8-14(12-28-19)18-10-9-16-20(25(3,4)23(31)30-24(27)32)15-6-5-7-17(26)21(15)34-22(16)29-18/h5-13,20H,1-4H3,(H3,27,30,31,32)/t20-/s2
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 3268-73 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.010
BindingDB Entry DOI: 10.7270/Q21N82SN
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50048342
PNG
(CHEMBL3315064 | US9593113, Example 30)
Show SMILES CC(C)([C@@H]1c2ccc(nc2Oc2c(F)cccc12)-c1ccc(cc1)C(=O)N1CCCC1)C(=O)NC(N)=O
Show InChI InChI=1/C28H27FN4O4/c1-28(2,26(35)32-27(30)36)22-18-6-5-7-20(29)23(18)37-24-19(22)12-13-21(31-24)16-8-10-17(11-9-16)25(34)33-14-3-4-15-33/h5-13,22H,3-4,14-15H2,1-2H3,(H3,30,32,35,36)/t22-/s2
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0.720n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM351893
PNG
((S)-2-(9-Fluoro-2-(4-(1-methyl-1H-tetrazol-5-yl)ph...)
Show SMILES CC(C)Oc1ccc(cc1)-c1ccc2[C@H](c3cccc(F)c3Oc2n1)C(C)(C)c1nc2nccnc2[nH]1
Show InChI InChI=1/C29H26FN5O2/c1-16(2)36-18-10-8-17(9-11-18)22-13-12-20-23(19-6-5-7-21(30)24(19)37-27(20)33-22)29(3,4)28-34-25-26(35-28)32-15-14-31-25/h5-16,23H,1-4H3,(H,31,32,34,35)/t23-/s2
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0.760n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
In order to measure the binding of compounds on the glucocorticoid receptor a commercially available kit was used (Glucocorticoid receptor competitor...


US Patent US9796720 (2017)


Article DOI: 10.1021/jm0492094
BindingDB Entry DOI: 10.7270/Q2H41TJ4
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50089414
PNG
(CHEMBL3577996)
Show SMILES C[C@@H]1NC(=O)C(CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
Show InChI InChI=1/C49H64N12O8/c1-30-41(62)58-37(28-33-18-9-4-10-19-33)47(68)61-25-13-22-40(61)48(69)60-24-12-21-39(60)46(67)55-34(20-11-23-53-49(51)52)42(63)56-35(26-31-14-5-2-6-15-31)43(64)57-36(27-32-16-7-3-8-17-32)44(65)59-38(29-50)45(66)54-30/h2-10,14-19,30,34-40H,11-13,20-29,50H2,1H3,(H,54,66)(H,55,67)(H,56,63)(H,57,64)(H,58,62)(H,59,65)(H4,51,52,53)/t30-,34-,35-,36-,37-,38?,39-,40+/s2
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0.790n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of MTII from mouse MC4R expressed in HEK293 cells


J Med Chem 58: 4638-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00184
BindingDB Entry DOI: 10.7270/Q2T155C9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299271
PNG
(US9593113, Example 36)
Show SMILES CC(C)Oc1ccc(cc1)-c1ccc2[C@H](c3ccccc3Oc2n1)C(C)(C)C(=O)NC(N)=O
Show InChI InChI=1/C26H27N3O4/c1-15(2)32-17-11-9-16(10-12-17)20-14-13-19-22(26(3,4)24(30)29-25(27)31)18-7-5-6-8-21(18)33-23(19)28-20/h5-15,22H,1-4H3,(H3,27,29,30,31)/t22-/s2
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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM351896
PNG
((S)-5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-y...)
Show SMILES CC(C)(C)Oc1ccc(cc1)-c1ccc2[C@H](c3cccc(F)c3Oc2n1)C(C)(C)c1nc2nccnc2[nH]1
Show InChI InChI=1/C30H28FN5O2/c1-29(2,3)38-18-11-9-17(10-12-18)22-14-13-20-23(19-7-6-8-21(31)24(19)37-27(20)34-22)30(4,5)28-35-25-26(36-28)33-16-15-32-25/h6-16,23H,1-5H3,(H,32,33,35,36)/t23-/s2
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0.820n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
In order to measure the binding of compounds on the glucocorticoid receptor a commercially available kit was used (Glucocorticoid receptor competitor...


US Patent US9796720 (2017)


Article DOI: 10.1021/jm0492094
BindingDB Entry DOI: 10.7270/Q2H41TJ4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299281
PNG
(US9593113, Example 45)
Show SMILES CC(C)([C@@H]1c2ccc(nc2Oc2c(F)cccc12)-c1ccc(cc1)-n1cnnn1)C(=O)NC(N)=O
Show InChI InChI=1/C24H20FN7O3/c1-24(2,22(33)29-23(26)34)19-15-4-3-5-17(25)20(15)35-21-16(19)10-11-18(28-21)13-6-8-14(9-7-13)32-12-27-30-31-32/h3-12,19H,1-2H3,(H3,26,29,33,34)/t19-/s2
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0.820n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299270
PNG
(US9593113, Example 35 | US9593113, Example 47)
Show SMILES CC(C)Oc1ccc(cc1F)-c1ccc2[C@H](c3cccc(F)c3Oc2n1)C(C)(C)C(=O)NC(N)=O
Show InChI InChI=1/C26H25F2N3O4/c1-13(2)34-20-11-8-14(12-18(20)28)19-10-9-16-21(26(3,4)24(32)31-25(29)33)15-6-5-7-17(27)22(15)35-23(16)30-19/h5-13,21H,1-4H3,(H3,29,31,32,33)/t21-/s2
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0.840n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
CHRM5


(RAT)
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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0.860n/an/an/an/an/an/an/an/a



DVanderbilt Program in Drug Discovery

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from rat recombinant muscarinic M5 receptor expressed in CHO cells after 2 hrs by microplate scintillation counting


Nat Chem Biol 4: 42-50 (2007)


Article DOI: 10.1038/nchembio.2007.55
BindingDB Entry DOI: 10.7270/Q2D50N55
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299279
PNG
(US9593113, Example 43)
Show SMILES CCCCc1ccc(cc1)-c1ccc2[C@H](c3cccc(F)c3Oc2n1)C(C)(C)C(=O)NC(N)=O
Show InChI InChI=1/C27H28FN3O3/c1-4-5-7-16-10-12-17(13-11-16)21-15-14-19-22(27(2,3)25(32)31-26(29)33)18-8-6-9-20(28)23(18)34-24(19)30-21/h6,8-15,22H,4-5,7H2,1-3H3,(H3,29,31,32,33)/t22-/s2
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0.910n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299278
PNG
(US9593113, Example 42)
Show SMILES CC(C)([C@@H]1c2ccc(nc2Oc2c(F)cccc12)-c1ccc(cc1)-c1ccccc1)C(=O)NC(N)=O
Show InChI InChI=1/C29H24FN3O3/c1-29(2,27(34)33-28(31)35)24-20-9-6-10-22(30)25(20)36-26-21(24)15-16-23(32-26)19-13-11-18(12-14-19)17-7-4-3-5-8-17/h3-16,24H,1-2H3,(H3,31,33,34,35)/t24-/s2
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0.920n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299320
PNG
(US9593113, Example 84)
Show SMILES CC(C)([C@@H]1c2ccc(nc2Oc2c(F)cccc12)-c1ccc(cc1)C(=O)N1CCC1)C(=O)NC(N)=O
Show InChI InChI=1/C27H25FN4O4/c1-27(2,25(34)31-26(29)35)21-17-5-3-6-19(28)22(17)36-23-18(21)11-12-20(30-23)15-7-9-16(10-8-15)24(33)32-13-4-14-32/h3,5-12,21H,4,13-14H2,1-2H3,(H3,29,31,34,35)/t21-/s2
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0.930n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299275
PNG
(US9593113, Example 39)
Show SMILES CCS(=O)(=O)c1ccc(cc1)-c1ccc2[C@H](c3ccccc3Oc2n1)C(C)(C)C(=O)NC(N)=O
Show InChI InChI=1/C25H25N3O5S/c1-4-34(31,32)16-11-9-15(10-12-16)19-14-13-18-21(25(2,3)23(29)28-24(26)30)17-7-5-6-8-20(17)33-22(18)27-19/h5-14,21H,4H2,1-3H3,(H3,26,28,29,30)/t21-/s2
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0.930n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299285
PNG
(US9593113, Example 49)
Show SMILES CC(C)([C@H]1c2ccccc2Oc2nc(ccc12)-c1ccc(C(=O)N2CCC(F)(F)C2)c(F)c1)C(=O)NC(N)=O
Show InChI InChI=1/C28H25F3N4O4/c1-27(2,25(37)34-26(32)38)22-17-5-3-4-6-21(17)39-23-18(22)9-10-20(33-23)15-7-8-16(19(29)13-15)24(36)35-12-11-28(30,31)14-35/h3-10,13,22H,11-12,14H2,1-2H3,(H3,32,34,37,38)/t22-/s2
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1.09n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299319
PNG
(Step 1 | US9593113, Example 83)
Show SMILES CC(C)([C@@H]1c2ccc(nc2Oc2c(F)cccc12)-c1ccc(cc1)C(=O)N1CCCCC1)C(N)=O
Show InChI InChI=1/C28H28FN3O3/c1-28(2,27(30)34)23-19-7-6-8-21(29)24(19)35-25-20(23)13-14-22(31-25)17-9-11-18(12-10-17)26(33)32-15-4-3-5-16-32/h6-14,23H,3-5,15-16H2,1-2H3,(H2,30,34)/t23-/s2
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1.11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299277
PNG
(US9593113, Example 41)
Show SMILES CC(C)([C@@H]1c2ccc(nc2Oc2c(F)cccc12)-c1ccc(nc1)N1CCOCC1)C(=O)NC(N)=O
Show InChI InChI=1/C26H26FN5O4/c1-26(2,24(33)31-25(28)34)21-16-4-3-5-18(27)22(16)36-23-17(21)7-8-19(30-23)15-6-9-20(29-14-15)32-10-12-35-13-11-32/h3-9,14,21H,10-13H2,1-2H3,(H3,28,31,33,34)/t21-/s2
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1.11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299296
PNG
(US9593113, Example 60)
Show SMILES CC(C)Nc1ccc(cn1)-c1ccc2[C@H](c3cccc(F)c3Oc2n1)C(C)(C)C(=O)NC(N)=O
Show InChI InChI=1/C25H26FN5O3/c1-13(2)29-19-11-8-14(12-28-19)18-10-9-16-20(25(3,4)23(32)31-24(27)33)15-6-5-7-17(26)21(15)34-22(16)30-18/h5-13,20H,1-4H3,(H,28,29)(H3,27,31,32,33)/t20-/s2
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1.13n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299298
PNG
(US9593113, Example 62)
Show SMILES CC(C)([C@@H]1c2ccc(nc2Oc2c(F)cccc12)-c1ccc(NC2CC2)nc1)C(=O)NC(N)=O
Show InChI InChI=1/C25H24FN5O3/c1-25(2,23(32)31-24(27)33)20-15-4-3-5-17(26)21(15)34-22-16(20)9-10-18(30-22)13-6-11-19(28-12-13)29-14-7-8-14/h3-6,9-12,14,20H,7-8H2,1-2H3,(H,28,29)(H3,27,31,32,33)/t20-/s2
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1.15n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299306
PNG
(US9593113, Example 70)
Show SMILES CC(C)(O)c1ccc(cc1)-c1ccc2[C@H](c3ccccc3Oc2n1)C(C)(C)C(=O)NC(N)=O
Show InChI InChI=1/C26H27N3O4/c1-25(2,23(30)29-24(27)31)21-17-7-5-6-8-20(17)33-22-18(21)13-14-19(28-22)15-9-11-16(12-10-15)26(3,4)32/h5-14,21,32H,1-4H3,(H3,27,29,30,31)/t21-/s2
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1.19n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50048344
PNG
(CHEMBL3315066)
Show SMILES CC(C)([C@@H]1c2ccc(nc2Oc2c(F)cccc12)-c1ccc(cc1)C(=O)N1CC[C@H](F)C1)C(=O)NC(N)=O
Show InChI InChI=1/C28H26F2N4O4/c1-28(2,26(36)33-27(31)37)22-18-4-3-5-20(30)23(18)38-24-19(22)10-11-21(32-24)15-6-8-16(9-7-15)25(35)34-13-12-17(29)14-34/h3-11,17,22H,12-14H2,1-2H3,(H3,31,33,36,37)/t17-,22-/s2
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1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 3268-73 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.010
BindingDB Entry DOI: 10.7270/Q21N82SN
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299321
PNG
(US9593113, Example 85)
Show SMILES CC(C)([C@@H]1c2ccc(nc2Oc2c(F)cccc12)-c1ccc(cc1)C(=O)N1CC[C@@H](F)C1)C(=O)NC(N)=O
Show InChI InChI=1/C28H26F2N4O4/c1-28(2,26(36)33-27(31)37)22-18-4-3-5-20(30)23(18)38-24-19(22)10-11-21(32-24)15-6-8-16(9-7-15)25(35)34-13-12-17(29)14-34/h3-11,17,22H,12-14H2,1-2H3,(H3,31,33,36,37)/t17-,22+/s2
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1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 3268-73 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.010
BindingDB Entry DOI: 10.7270/Q21N82SN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299287
PNG
(US9593113, Example 51)
Show SMILES CC(C)([C@H]1c2ccccc2Oc2nc(ccc12)-c1ccc(C(=O)N2CCCC2)c(F)c1)C(=O)NC(N)=O
Show InChI InChI=1/C28H27FN4O4/c1-28(2,26(35)32-27(30)36)23-18-7-3-4-8-22(18)37-24-19(23)11-12-21(31-24)16-9-10-17(20(29)15-16)25(34)33-13-5-6-14-33/h3-4,7-12,15,23H,5-6,13-14H2,1-2H3,(H3,30,32,35,36)/t23-/s2
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1.34n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM351905
PNG
((S)-5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-y...)
Show SMILES CC(C)([C@@H]1c2ccc(nc2Oc2c(F)cccc12)-c1ccccc1)c1nc2nccnc2[nH]1
Show InChI InChI=1/C26H20FN5O/c1-26(2,25-31-22-23(32-25)29-14-13-28-22)20-16-9-6-10-18(27)21(16)33-24-17(20)11-12-19(30-24)15-7-4-3-5-8-15/h3-14,20H,1-2H3,(H,28,29,31,32)/t20-/s2
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1.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
In order to measure the binding of compounds on the glucocorticoid receptor a commercially available kit was used (Glucocorticoid receptor competitor...


US Patent US9796720 (2017)


Article DOI: 10.1021/jm0492094
BindingDB Entry DOI: 10.7270/Q2H41TJ4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM351892
PNG
(4-(1-Methyl-1H-tetrazol-5-yl)phenylboronic acid | ...)
Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1ccc2[C@H](c3cccc(F)c3Oc2n1)C(C)(C)c1nc2nccnc2[nH]1
Show InChI InChI=1/C29H26FN5O3S/c1-16(2)39(36,37)18-10-8-17(9-11-18)22-13-12-20-23(19-6-5-7-21(30)24(19)38-27(20)33-22)29(3,4)28-34-25-26(35-28)32-15-14-31-25/h5-16,23H,1-4H3,(H,31,32,34,35)/t23-/s2
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1.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
In order to measure the binding of compounds on the glucocorticoid receptor a commercially available kit was used (Glucocorticoid receptor competitor...


US Patent US9796720 (2017)


Article DOI: 10.1021/jm0492094
BindingDB Entry DOI: 10.7270/Q2H41TJ4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299249
PNG
(US9593113, Example 15)
Show SMILES CNC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(nc2Oc2c(F)cccc12)-c1ccc(cc1)C(C)(C)O
Show InChI InChI=1/C27H28FN3O4/c1-26(2,24(32)31-25(33)29-5)21-17-7-6-8-19(28)22(17)35-23-18(21)13-14-20(30-23)15-9-11-16(12-10-15)27(3,4)34/h6-14,21,34H,1-5H3,(H2,29,31,32,33)/t21-/s2
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1.42n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299255
PNG
(US9593113, Example 21)
Show SMILES CC(C)([C@@H]1c2ccc(nc2Oc2c(F)cccc12)-c1ccc(cc1)C(=O)N1CCOCC1)C(=O)NC(=O)Nc1ccccc1
Show InChI InChI=1/C34H31FN4O5/c1-34(2,32(41)38-33(42)36-23-7-4-3-5-8-23)28-24-9-6-10-26(35)29(24)44-30-25(28)15-16-27(37-30)21-11-13-22(14-12-21)31(40)39-17-19-43-20-18-39/h3-16,28H,17-20H2,1-2H3,(H2,36,38,41,42)/t28-/s2
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1.42n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50048341
PNG
(CHEMBL3315063 | US9593113, Example 28)
Show SMILES CC(C)([C@H]1c2ccccc2Oc2nc(ccc12)-c1ccc(cc1)C(=O)N1CCOCC1)C(=O)NC(N)=O
Show InChI InChI=1/C28H28N4O5/c1-28(2,26(34)31-27(29)35)23-19-5-3-4-6-22(19)37-24-20(23)11-12-21(30-24)17-7-9-18(10-8-17)25(33)32-13-15-36-16-14-32/h3-12,23H,13-16H2,1-2H3,(H3,29,31,34,35)/t23-/s2
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1.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 3268-73 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.010
BindingDB Entry DOI: 10.7270/Q21N82SN
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299303
PNG
(US9593113, Example 67)
Show SMILES Cc1nnn(n1)-c1ccc(cc1)-c1ccc2[C@H](c3ccccc3Oc2n1)C(C)(C)C(=O)NC(N)=O
Show InChI InChI=1/C25H23N7O3/c1-14-29-31-32(30-14)16-10-8-15(9-11-16)19-13-12-18-21(25(2,3)23(33)28-24(26)34)17-6-4-5-7-20(17)35-22(18)27-19/h4-13,21H,1-3H3,(H3,26,28,33,34)/t21-/s2
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1.51n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50048340
PNG
(CHEMBL3315062)
Show SMILES CC(C)([C@@H]1c2ccc(nc2Oc2c(F)cccc12)-c1ccc(cc1)C(=O)N1CCOCC1)C(=O)Nc1nncs1
Show InChI InChI=1/C29H26FN5O4S/c1-29(2,27(37)33-28-34-31-16-40-28)23-19-4-3-5-21(30)24(19)39-25-20(23)10-11-22(32-25)17-6-8-18(9-7-17)26(36)35-12-14-38-15-13-35/h3-11,16,23H,12-15H2,1-2H3,(H,33,34,37)/t23-/s2
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1.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 3268-73 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.010
BindingDB Entry DOI: 10.7270/Q21N82SN
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299250
PNG
(US9593113, Example 16)
Show SMILES CNC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(nc2Oc2c(F)cccc12)-c1ccc(OC(C)C)cc1
Show InChI InChI=1/C27H28FN3O4/c1-15(2)34-17-11-9-16(10-12-17)21-14-13-19-22(27(3,4)25(32)31-26(33)29-5)18-7-6-8-20(28)23(18)35-24(19)30-21/h6-15,22H,1-5H3,(H2,29,31,32,33)/t22-/s2
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1.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50048327
PNG
(CHEMBL3315049)
Show SMILES CCN(C)C(=O)c1ccc(cc1)-c1ccc2[C@H](c3ccccc3Oc2n1)C(C)(C)C(=O)Nc1nncs1
Show InChI InChI=1/C28H27N5O3S/c1-5-33(4)25(34)18-12-10-17(11-13-18)21-15-14-20-23(19-8-6-7-9-22(19)36-24(20)30-21)28(2,3)26(35)31-27-32-29-16-37-27/h6-16,23H,5H2,1-4H3,(H,31,32,35)/t23-/s2
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1.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 3268-73 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.010
BindingDB Entry DOI: 10.7270/Q21N82SN
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299295
PNG
(US9593113, Example 59)
Show SMILES CC(C)([C@H]1c2ccccc2Oc2nc(ccc12)-c1ccc(nc1)N1CCOCC1)C(=O)NC(N)=O
Show InChI InChI=1/C26H27N5O4/c1-26(2,24(32)30-25(27)33)22-17-5-3-4-6-20(17)35-23-18(22)8-9-19(29-23)16-7-10-21(28-15-16)31-11-13-34-14-12-31/h3-10,15,22H,11-14H2,1-2H3,(H3,27,30,32,33)/t22-/s2
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1.66n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299300
PNG
(US9593113, Example 64)
Show SMILES CC(C)([C@@H]1c2ccc(nc2Oc2c(F)cccc12)-c1ccc(nc1)N1CCCCC1)C(=O)NC(N)=O
Show InChI InChI=1/C27H28FN5O3/c1-27(2,25(34)32-26(29)35)22-17-7-6-8-19(28)23(17)36-24-18(22)10-11-20(31-24)16-9-12-21(30-15-16)33-13-4-3-5-14-33/h6-12,15,22H,3-5,13-14H2,1-2H3,(H3,29,32,34,35)/t22-/s2
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1.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299317
PNG
(US9593113, Example 81)
Show SMILES CC(C)([C@H]1c2ccccc2Oc2nc(ccc12)-c1ccc(cc1)-n1cnnn1)C(=O)NN
Show InChI InChI=1/C23H21N7O2/c1-23(2,22(31)27-24)20-16-5-3-4-6-19(16)32-21-17(20)11-12-18(26-21)14-7-9-15(10-8-14)30-13-25-28-29-30/h3-13,20H,24H2,1-2H3,(H,27,31)/t20-/s2
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1.71n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299309
PNG
(US9593113, Example 73)
Show SMILES CC(C)([C@@H]1c2ccc(nc2Oc2c(F)cccc12)-c1ccncc1)C(=O)NC(N)=O
Show InChI InChI=1/C22H19FN4O3/c1-22(2,20(28)27-21(24)29)17-13-4-3-5-15(23)18(13)30-19-14(17)6-7-16(26-19)12-8-10-25-11-9-12/h3-11,17H,1-2H3,(H3,24,27,28,29)/t17-/s2
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1.72n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM299273
PNG
(US9593113, Example 38)
Show SMILES CCC(C)c1ccc(cc1)-c1ccc2[C@H](c3ccccc3Oc2n1)C(C)(C)C(=O)NC(N)=O
Show InChI InChI=1/C27H29N3O3/c1-5-16(2)17-10-12-18(13-11-17)21-15-14-20-23(27(3,4)25(31)30-26(28)32)19-8-6-7-9-22(19)33-24(20)29-21/h6-16,23H,5H2,1-4H3,(H3,28,30,31,32)/t16?,23-/s2
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1.74n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glu...


US Patent US9593113 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2833V3Z
More data for this
Ligand-Target Pair
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