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Compile Data Set for Download or QSAR

Found 1659 hits with Last Name = 'gong' and Initial = 'h'   
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
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM25391
PNG
(CHEMBL200622 | SB-590885 | SB590885 | [2-(4-{4-[(1...)
Show SMILES CN(C)CCOc1ccc(cc1)-c1nc(c([nH]1)-c1ccc2C(CCc2c1)N=O)-c1ccncc1
Show InChI InChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,24H,6,10,15-16H2,1-2H3,(H,29,30)
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0.160n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of BRAF


Bioorg Med Chem 20: 3746-55 (2012)


Article DOI: 10.1016/j.bmc.2012.04.047
BindingDB Entry DOI: 10.7270/Q2QF8TXP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 |r|
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0.25n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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


(Homo sapiens (Human))
BDBM50348414
PNG
(CHEMBL1800984)
Show SMILES CC(C)([C@H]1c2ccccc2Oc2cc(O)ccc12)C(=O)Nc1nccs1 |r|
Show InChI InChI=1S/C20H18N2O3S/c1-20(2,18(24)22-19-21-9-10-26-19)17-13-5-3-4-6-15(13)25-16-11-12(23)7-8-14(16)17/h3-11,17,23H,1-2H3,(H,21,22,24)/t17-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
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 |r|
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0.320n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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


(Homo sapiens (Human))
BDBM50348407
PNG
(CHEMBL1801006)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc(O)c(Br)c1)C(=O)Nc1nccs1 |r|
Show InChI InChI=1S/C20H19BrN2O2S/c1-20(2,18(25)23-19-22-10-11-26-19)17(13-6-4-3-5-7-13)14-8-9-16(24)15(21)12-14/h3-12,17,24H,1-2H3,(H,22,23,25)/t17-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
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 |r|
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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


(Homo sapiens (Human))
BDBM50348412
PNG
(CHEMBL1800982)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc(O)c(Br)c1)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C19H18BrN3O2S/c1-19(2,17(25)22-18-23-21-11-26-18)16(12-6-4-3-5-7-12)13-8-9-15(24)14(20)10-13/h3-11,16,24H,1-2H3,(H,22,23,25)/t16-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
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 |r|
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0.430n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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 |r|
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0.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


BindingDB Entry DOI: 10.7270/Q2833V3Z
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 |r|
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0.580n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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 |r|
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0.590n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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


(Homo sapiens (Human))
BDBM50348404
PNG
(CHEMBL1801009)
Show SMILES CC(C)(C(c1ccccc1)c1ccc(O)c(F)c1)C(=O)Nc1nccs1
Show InChI InChI=1S/C20H19FN2O2S/c1-20(2,18(25)23-19-22-10-11-26-19)17(13-6-4-3-5-7-13)14-8-9-16(24)15(21)12-14/h3-12,17,24H,1-2H3,(H,22,23,25)
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
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 |r|
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0.630n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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


(Homo sapiens (Human))
BDBM50355742
PNG
(CHEMBL1911273)
Show SMILES CCN(C)C(=O)c1ccc(cc1)-c1ccc2[C@@H](c3ccccc3Oc2n1)C(C)(C)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/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-/m1/s1
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0.670n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay


J Med Chem 54: 7318-33 (2011)


Article DOI: 10.1021/jm200879j
BindingDB Entry DOI: 10.7270/Q2W0969M
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348405
PNG
(CHEMBL1801008)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc(O)c(F)c1)C(=O)Nc1nccs1 |r|
Show InChI InChI=1S/C20H19FN2O2S/c1-20(2,18(25)23-19-22-10-11-26-19)17(13-6-4-3-5-7-13)14-8-9-16(24)15(21)12-14/h3-12,17,24H,1-2H3,(H,22,23,25)/t17-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
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 |r|
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 |r|
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))
BDBM50348411
PNG
(CHEMBL1800981)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc(O)c(F)c1)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C19H18FN3O2S/c1-19(2,17(25)22-18-23-21-11-26-18)16(12-6-4-3-5-7-12)13-8-9-15(24)14(20)10-13/h3-11,16,24H,1-2H3,(H,22,23,25)/t16-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
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 |r|
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




US Patent US9593113 (2017)


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


(Homo sapiens (Human))
BDBM50348415
PNG
(CHEMBL1800985)
Show SMILES CC(C)([C@H]1c2ccccc2Oc2cc(O)ccc12)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C19H17N3O3S/c1-19(2,17(24)21-18-22-20-10-26-18)16-12-5-3-4-6-14(12)25-15-9-11(23)7-8-13(15)16/h3-10,16,23H,1-2H3,(H,21,22,24)/t16-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348415
PNG
(CHEMBL1800985)
Show SMILES CC(C)([C@H]1c2ccccc2Oc2cc(O)ccc12)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C19H17N3O3S/c1-19(2,17(24)21-18-22-20-10-26-18)16-12-5-3-4-6-14(12)25-15-9-11(23)7-8-13(15)16/h3-10,16,23H,1-2H3,(H,21,22,24)/t16-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay


J Med Chem 54: 7318-33 (2011)


Article DOI: 10.1021/jm200879j
BindingDB Entry DOI: 10.7270/Q2W0969M
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 |r|
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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


BindingDB Entry DOI: 10.7270/Q2833V3Z
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 |r|
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0.820n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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 |r|
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0.840n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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


(Homo sapiens (Human))
BDBM50348408
PNG
(CHEMBL1801005)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc(O)c(c1)C#N)C(=O)Nc1nccs1 |r|
Show InChI InChI=1S/C21H19N3O2S/c1-21(2,19(26)24-20-23-10-11-27-20)18(14-6-4-3-5-7-14)15-8-9-17(25)16(12-15)13-22/h3-12,18,25H,1-2H3,(H,23,24,26)/t18-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
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 |r|
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0.910n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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 |r|
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0.920n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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 |r|
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0.930n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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 |r|
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0.930n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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


(Homo sapiens (Human))
BDBM50355749
PNG
(CHEMBL1911150)
Show SMILES CCc1ccc(cc1)-c1ccc2[C@@H](c3ccccc3Oc2n1)C(C)(C)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C26H24N4O2S/c1-4-16-9-11-17(12-10-16)20-14-13-19-22(18-7-5-6-8-21(18)32-23(19)28-20)26(2,3)24(31)29-25-30-27-15-33-25/h5-15,22H,4H2,1-3H3,(H,29,30,31)/t22-/m1/s1
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay


J Med Chem 54: 7318-33 (2011)


Article DOI: 10.1021/jm200879j
BindingDB Entry DOI: 10.7270/Q2W0969M
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50249150
PNG
(8,15-dimethyl-N-(1,3-thiazol-2-yl)tetracyclo[6.6.2...)
Show SMILES CC1(CC2(C)c3ccccc3C1c1ccccc21)C(=O)Nc1nccs1 |TLB:0:1:5.10:12.17,9:10:2.1:12.17,13:12:5.10:2.1,THB:18:1:5.10:12.17,(17.67,-16.57,;19.01,-17.35,;19.52,-18.11,;19.53,-20.31,;19.51,-21.84,;17.66,-20.83,;16.31,-21.6,;14.98,-20.83,;14.98,-19.28,;16.31,-18.51,;17.62,-19.43,;19.01,-18.76,;20.55,-19.66,;21.82,-18.92,;23.1,-19.65,;23.11,-21.14,;21.82,-21.88,;20.54,-21.14,;19.77,-16,;18.98,-14.68,;21.31,-15.99,;22.07,-14.64,;23.61,-14.46,;23.91,-12.95,;22.57,-12.19,;21.43,-13.24,)|
Show InChI InChI=1S/C22H20N2OS/c1-21-13-22(2,19(25)24-20-23-11-12-26-20)18(14-7-3-5-9-16(14)21)15-8-4-6-10-17(15)21/h3-12,18H,13H2,1-2H3,(H,23,24,25)
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay


J Med Chem 54: 7318-33 (2011)


Article DOI: 10.1021/jm200879j
BindingDB Entry DOI: 10.7270/Q2W0969M
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 |r|
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1.09n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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 [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
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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1.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 |r|
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1.11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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 |r|
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1.11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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 |r|
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1.13n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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 |r|
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1.15n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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 |r|
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1.19n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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 |r|
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))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
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))
BDBM50348401
PNG
(CHEMBL1801012)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc(O)cc1)C(=O)Nc1nccs1 |r|
Show InChI InChI=1S/C20H20N2O2S/c1-20(2,18(24)22-19-21-12-13-25-19)17(14-6-4-3-5-7-14)15-8-10-16(23)11-9-15/h3-13,17,23H,1-2H3,(H,21,22,24)/t17-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay


J Med Chem 54: 7318-33 (2011)


Article DOI: 10.1021/jm200879j
BindingDB Entry DOI: 10.7270/Q2W0969M
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50355746
PNG
(CHEMBL1911149)
Show SMILES COc1ccc(cc1)-c1ccc2[C@H](c3ccccc3Oc2n1)C(C)(C)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C25H22N4O3S/c1-25(2,23(30)28-24-29-26-14-33-24)21-17-6-4-5-7-20(17)32-22-18(21)12-13-19(27-22)15-8-10-16(31-3)11-9-15/h4-14,21H,1-3H3,(H,28,29,30)/t21-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay


J Med Chem 54: 7318-33 (2011)


Article DOI: 10.1021/jm200879j
BindingDB Entry DOI: 10.7270/Q2W0969M
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348410
PNG
(CHEMBL1801004)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc(O)cc1)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C19H19N3O2S/c1-19(2,17(24)21-18-22-20-12-25-18)16(13-6-4-3-5-7-13)14-8-10-15(23)11-9-14/h3-12,16,23H,1-2H3,(H,21,22,24)/t16-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348401
PNG
(CHEMBL1801012)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc(O)cc1)C(=O)Nc1nccs1 |r|
Show InChI InChI=1S/C20H20N2O2S/c1-20(2,18(24)22-19-21-12-13-25-19)17(14-6-4-3-5-7-14)15-8-10-16(23)11-9-15/h3-13,17,23H,1-2H3,(H,21,22,24)/t17-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
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 |r|
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1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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


(Homo sapiens (Human))
BDBM50355716
PNG
(CHEMBL1911276)
Show SMILES CC(C)([C@H]1c2ccccc2Oc2nc(ccc12)-c1ccc(cc1)C(=O)N1CCCCC1)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C30H29N5O3S/c1-30(2,28(37)33-29-34-31-18-39-29)25-21-8-4-5-9-24(21)38-26-22(25)14-15-23(32-26)19-10-12-20(13-11-19)27(36)35-16-6-3-7-17-35/h4-5,8-15,18,25H,3,6-7,16-17H2,1-2H3,(H,33,34,37)/t25-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay


J Med Chem 54: 7318-33 (2011)


Article DOI: 10.1021/jm200879j
BindingDB Entry DOI: 10.7270/Q2W0969M
More data for this
Ligand-Target Pair
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 |r|
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1.34n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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 |r|
PDB

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1.42n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


BindingDB Entry DOI: 10.7270/Q2833V3Z
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 |r|
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1.42n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US9593113 (2017)


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


(Homo sapiens (Human))
BDBM19190
PNG
((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
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Purchase

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Article
PubMed
1.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
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