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Compile Data Set for Download or QSAR

Found 273 hits with Last Name = 'geschwindner' and Initial = 's'   
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
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens (Human))		BDBM50250606
PNG
(CHEMBL4077342)
Show SMILES OP(O)(=O)C(F)(c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Cl)c1F)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C24H21Cl3F2NO6PS/c25-20-14-22(27)21(26)13-17(20)12-16-2-1-3-19(23(16)28)15-4-6-18(7-5-15)24(29,37(31,32)33)38(34,35)30-8-10-36-11-9-30/h1-7,13-14H,8-12H2,(H2,31,32,33)
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 110n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens (Human))		BDBM50250610
PNG
(CHEMBL4076072)
Show SMILES OP(O)(=O)C(c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Cl)c1F)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C24H22Cl3FNO6PS/c25-20-14-22(27)21(26)13-18(20)12-17-2-1-3-19(23(17)28)15-4-6-16(7-5-15)24(36(30,31)32)37(33,34)29-8-10-35-11-9-29/h1-7,13-14,24H,8-12H2,(H2,30,31,32)
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 430n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens (Human))		BDBM50250608
PNG
(CHEMBL4092589)
Show SMILES OP(O)(=O)C(F)(C(=O)c1ccccc1)c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Cl)c1F
Show InChI InChI=1S/C27H18Cl3F2O4P/c28-22-15-24(30)23(29)14-19(22)13-18-7-4-8-21(25(18)31)16-9-11-20(12-10-16)27(32,37(34,35)36)26(33)17-5-2-1-3-6-17/h1-12,14-15H,13H2,(H2,34,35,36)
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 540n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens (Human))		BDBM50250601
PNG
(CHEMBL4070970)
Show SMILES OP(O)(=O)C(F)(C(=O)C1CCCCC1)c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Cl)c1F
Show InChI InChI=1S/C27H24Cl3F2O4P/c28-22-15-24(30)23(29)14-19(22)13-18-7-4-8-21(25(18)31)16-9-11-20(12-10-16)27(32,37(34,35)36)26(33)17-5-2-1-3-6-17/h4,7-12,14-15,17H,1-3,5-6,13H2,(H2,34,35,36)
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 1.00E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens (Human))		BDBM50250600
PNG
(CHEMBL4103050)
Show SMILES OP(O)(=O)C(F)c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Cl)c1F
Show InChI InChI=1S/C20H14Cl3F2O3P/c21-16-10-18(23)17(22)9-14(16)8-13-2-1-3-15(19(13)24)11-4-6-12(7-5-11)20(25)29(26,27)28/h1-7,9-10,20H,8H2,(H2,26,27,28)
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 1.50E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase F (LAR)


(Homo sapiens (Human))		BDBM50250606
PNG
(CHEMBL4077342)
Show SMILES OP(O)(=O)C(F)(c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Cl)c1F)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C24H21Cl3F2NO6PS/c25-20-14-22(27)21(26)13-17(20)12-16-2-1-3-19(23(16)28)15-4-6-18(7-5-15)24(29,37(31,32)33)38(34,35)30-8-10-36-11-9-30/h1-7,13-14H,8-12H2,(H2,31,32,33)
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 1.60E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of LAR (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophot...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens (Human))		BDBM50250603
PNG
(CHEMBL4102693)
Show SMILES OP(O)(=O)C(C(=O)N1CCOCC1)c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Cl)c1F
Show InChI InChI=1S/C25H22Cl3FNO5P/c26-20-14-22(28)21(27)13-18(20)12-17-2-1-3-19(23(17)29)15-4-6-16(7-5-15)24(36(32,33)34)25(31)30-8-10-35-11-9-30/h1-7,13-14,24H,8-12H2,(H2,32,33,34)
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 1.70E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens (Human))		BDBM50250607
PNG
(CHEMBL4069436)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Cl)c1F
Show InChI InChI=1S/C20H13Cl3F3O3P/c21-16-10-18(23)17(22)9-13(16)8-12-2-1-3-15(19(12)24)11-4-6-14(7-5-11)20(25,26)30(27,28)29/h1-7,9-10H,8H2,(H2,27,28,29)
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 2.40E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens (Human))		BDBM50250604
PNG
(CHEMBL4084768)
Show SMILES CN(C)C(=O)C(c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Cl)c1F)P(O)(O)=O
Show InChI InChI=1S/C23H20Cl3FNO4P/c1-28(2)23(29)22(33(30,31)32)14-8-6-13(7-9-14)17-5-3-4-15(21(17)27)10-16-11-19(25)20(26)12-18(16)24/h3-9,11-12,22H,10H2,1-2H3,(H2,30,31,32)
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 2.40E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens (Human))		BDBM50250599
PNG
(CHEMBL4088863)
Show SMILES O[C@H](c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Cl)c1F)P(O)(O)=O
Show InChI InChI=1S/C20H15Cl3FO4P/c21-16-10-18(23)17(22)9-14(16)8-13-2-1-3-15(19(13)24)11-4-6-12(7-5-11)20(25)29(26,27)28/h1-7,9-10,20,25H,8H2,(H2,26,27,28)/t20-/m0/s1
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 2.60E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens (Human))		BDBM50250609
PNG
(CHEMBL4105477)
Show SMILES OP(O)(=O)C(C(=O)N1CCCCC1)c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Cl)c1F
Show InChI InChI=1S/C26H24Cl3FNO4P/c27-21-15-23(29)22(28)14-19(21)13-18-5-4-6-20(24(18)30)16-7-9-17(10-8-16)25(36(33,34)35)26(32)31-11-2-1-3-12-31/h4-10,14-15,25H,1-3,11-13H2,(H2,33,34,35)
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 2.70E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens (Human))		BDBM50250602
PNG
(CHEMBL4087599)
Show SMILES OP(O)(=O)C(F)(C(=O)N1CCCCC1)c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Cl)c1F
Show InChI InChI=1S/C26H23Cl3F2NO4P/c27-21-15-23(29)22(28)14-18(21)13-17-5-4-6-20(24(17)30)16-7-9-19(10-8-16)26(31,37(34,35)36)25(33)32-11-2-1-3-12-32/h4-10,14-15H,1-3,11-13H2,(H2,34,35,36)
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 3.00E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens (Human))		BDBM50250597
PNG
(CHEMBL4096664)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Br)c1
Show InChI InChI=1S/C20H14BrCl2F2O3P/c21-17-11-19(23)18(22)10-15(17)9-12-2-1-3-14(8-12)13-4-6-16(7-5-13)20(24,25)29(26,27)28/h1-8,10-11H,9H2,(H2,26,27,28)
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 3.70E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 5


(Homo sapiens (Human))		BDBM50250606
PNG
(CHEMBL4077342)
Show SMILES OP(O)(=O)C(F)(c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Cl)c1F)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C24H21Cl3F2NO6PS/c25-20-14-22(27)21(26)13-17(20)12-16-2-1-3-19(23(16)28)15-4-6-18(7-5-15)24(29,37(31,32)33)38(34,35)30-8-10-36-11-9-30/h1-7,13-14H,8-12H2,(H2,31,32,33)
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 3.90E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens (Human))		BDBM50250596
PNG
(CHEMBL4073186)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Cl)c1
Show InChI InChI=1S/C20H14Cl3F2O3P/c21-17-11-19(23)18(22)10-15(17)9-12-2-1-3-14(8-12)13-4-6-16(7-5-13)20(24,25)29(26,27)28/h1-8,10-11H,9H2,(H2,26,27,28)
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 4.70E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))		BDBM50250606
PNG
(CHEMBL4077342)
Show SMILES OP(O)(=O)C(F)(c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Cl)c1F)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C24H21Cl3F2NO6PS/c25-20-14-22(27)21(26)13-17(20)12-16-2-1-3-19(23(16)28)15-4-6-18(7-5-15)24(29,37(31,32)33)38(34,35)30-8-10-36-11-9-30/h1-7,13-14H,8-12H2,(H2,31,32,33)
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 4.80E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of TC-PTP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrop...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens (Human))		BDBM50250595
PNG
(CHEMBL4100037)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2F)c1
Show InChI InChI=1S/C20H14Cl2F3O3P/c21-17-10-15(19(23)11-18(17)22)9-12-2-1-3-14(8-12)13-4-6-16(7-5-13)20(24,25)29(26,27)28/h1-8,10-11H,9H2,(H2,26,27,28)
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 5.60E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))		BDBM50250606
PNG
(CHEMBL4077342)
Show SMILES OP(O)(=O)C(F)(c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Cl)c1F)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C24H21Cl3F2NO6PS/c25-20-14-22(27)21(26)13-17(20)12-16-2-1-3-19(23(16)28)15-4-6-18(7-5-15)24(29,37(31,32)33)38(34,35)30-8-10-36-11-9-30/h1-7,13-14H,8-12H2,(H2,31,32,33)
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 5.90E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectroph...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
Low molecular weight phosphotyrosine protein phosphatase (LMWPTP)


(Homo sapiens (Human))		BDBM50250606
PNG
(CHEMBL4077342)
Show SMILES OP(O)(=O)C(F)(c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Cl)c1F)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C24H21Cl3F2NO6PS/c25-20-14-22(27)21(26)13-17(20)12-16-2-1-3-19(23(16)28)15-4-6-18(7-5-15)24(29,37(31,32)33)38(34,35)30-8-10-36-11-9-30/h1-7,13-14H,8-12H2,(H2,31,32,33)
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 6.20E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of LMW-PTP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectro...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens (Human))		BDBM50250605
PNG
(CHEMBL4075995)
Show SMILES CNC(=O)C(c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Cl)c1F)P(O)(O)=O
Show InChI InChI=1S/C22H18Cl3FNO4P/c1-27-22(28)21(32(29,30)31)13-7-5-12(6-8-13)16-4-2-3-14(20(16)26)9-15-10-18(24)19(25)11-17(15)23/h2-8,10-11,21H,9H2,1H3,(H,27,28)(H2,29,30,31)
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 6.80E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase phosphatase 5 (MKP5)


(Homo sapiens (Human))		BDBM50250606
PNG
(CHEMBL4077342)
Show SMILES OP(O)(=O)C(F)(c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Cl)c1F)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C24H21Cl3F2NO6PS/c25-20-14-22(27)21(26)13-17(20)12-16-2-1-3-19(23(16)28)15-4-6-18(7-5-15)24(29,37(31,32)33)38(34,35)30-8-10-36-11-9-30/h1-7,13-14H,8-12H2,(H2,31,32,33)
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 6.90E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of MKP5 (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens (Human))		BDBM50441304
PNG
(CHEMBL2431686)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(cc1)-c1cccc(Cc2ccc(Cl)c(Cl)c2)c1
Show InChI InChI=1S/C20H15Cl2F2O3P/c21-18-9-4-14(12-19(18)22)10-13-2-1-3-16(11-13)15-5-7-17(8-6-15)20(23,24)28(25,26)27/h1-9,11-12H,10H2,(H2,25,26,27)
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 9.60E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens (Human))		BDBM50250594
PNG
(CHEMBL4092285)
Show SMILES OC(c1cccc(c1)-c1ccc(cc1)C(F)(F)P(O)(O)=O)c1cc(Cl)c(Cl)cc1Cl
Show InChI InChI=1S/C20H14Cl3F2O4P/c21-16-10-18(23)17(22)9-15(16)19(26)13-3-1-2-12(8-13)11-4-6-14(7-5-11)20(24,25)30(27,28)29/h1-10,19,26H,(H2,27,28,29)
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 1.00E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens (Human))		BDBM50250593
PNG
(CHEMBL4091376)
Show SMILES OC(c1cccc(c1)-c1ccc(cc1)C(F)(F)P(O)(O)=O)c1cc(Cl)c(Cl)cc1F
Show InChI InChI=1S/C20H14Cl2F3O4P/c21-16-9-15(18(23)10-17(16)22)19(26)13-3-1-2-12(8-13)11-4-6-14(7-5-11)20(24,25)30(27,28)29/h1-10,19,26H,(H2,27,28,29)
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 1.40E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens (Human))		BDBM50250598
PNG
(CHEMBL4066498)
Show SMILES O[C@@H](c1ccc(cc1)-c1cccc(Cc2cc(Cl)c(Cl)cc2Cl)c1F)P(O)(O)=O
Show InChI InChI=1S/C20H15Cl3FO4P/c21-16-10-18(23)17(22)9-14(16)8-13-2-1-3-15(19(13)24)11-4-6-12(7-5-11)20(25)29(26,27)28/h1-7,9-10,20,25H,8H2,(H2,26,27,28)/t20-/m1/s1
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 1.50E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens (Human))		BDBM50441303
PNG
(CHEMBL2431687)
Show SMILES OC(c1cccc(c1)-c1ccc(cc1)C(F)(F)P(O)(O)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H15Cl2F2O4P/c21-17-9-6-15(11-18(17)22)19(25)14-3-1-2-13(10-14)12-4-7-16(8-5-12)20(23,24)29(26,27)28/h1-11,19,25H,(H2,26,27,28)
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 1.60E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectropho...

J Med Chem 60: 9299-9319 (2017)


BindingDB Entry DOI: 10.7270/Q2NZ8B27
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50203422
PNG
(CHEMBL3937635)
Show SMILES COc1ccc(cn1)[C@@H](Oc1ccc2n(ncc2c1)-c1ccc(F)cc1)[C@H](C)NC(=O)C1CC1
Show InChI InChI=1S/C26H25FN4O3/c1-16(30-26(32)17-3-4-17)25(18-5-12-24(33-2)28-14-18)34-22-10-11-23-19(13-22)15-29-31(23)21-8-6-20(27)7-9-21/h5-17,25H,3-4H2,1-2H3,(H,30,32)/t16-,25-/m0/s1
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n/an/a 0.240n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene e...

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50457410
PNG
(CHEMBL4213191)
Show SMILES CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(F)cc1)c1ccccc1
Show InChI InChI=1S/C27H26F3N3O2/c1-17(2)24(32-26(34)27(3,29)30)25(18-7-5-4-6-8-18)35-22-13-14-23-19(15-22)16-31-33(23)21-11-9-20(28)10-12-21/h4-17,24-25H,1-3H3,(H,32,34)/t24-,25+/m0/s1
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n/an/a<0.340n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene e...

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50457406
PNG
(CHEMBL4208262)
Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(F)cc1)c1ccccc1
Show InChI InChI=1S/C26H23F4N3O2/c1-16(2)23(32-25(34)26(28,29)30)24(17-6-4-3-5-7-17)35-21-12-13-22-18(14-21)15-31-33(22)20-10-8-19(27)9-11-20/h3-16,23-24H,1-2H3,(H,32,34)/t23-,24+/m0/s1
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n/an/a<0.420n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene e...

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50457403
PNG
(CHEMBL4208798)
Show SMILES COc1ccc(cn1)[C@@H](Oc1ccc2n(ncc2c1)-c1ccc(F)cc1)[C@@H](NC(=O)C(C)(F)F)C(C)C
Show InChI InChI=1S/C27H27F3N4O3/c1-16(2)24(33-26(35)27(3,29)30)25(17-5-12-23(36-4)31-14-17)37-21-10-11-22-18(13-21)15-32-34(22)20-8-6-19(28)7-9-20/h5-16,24-25H,1-4H3,(H,33,35)/t24-,25+/m0/s1
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n/an/a 0.570n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene e...

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM140009
PNG
(US8901310, Example 1 )
Show SMILES Cc1ncccc1NC(=O)c1ccc2c(CC[C@@H]3C[C@](O)(CC[C@@]23Cc2ccccc2)C(F)(F)F)c1
Show InChI InChI=1S/C29H29F3N2O2/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(36,29(30,31)32)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23,36H,9,11,13-14,17-18H2,1H3,(H,34,35)/t23-,27+,28-/m1/s1
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n/an/a 0.690n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene e...

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50457428
PNG
(CHEMBL4213734)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc(cc1Br)C#N)c1cnc(nc1)C1CC1
Show InChI InChI=1S/C20H19BrF2N4O2/c1-11(27-19(28)20(2,22)23)17(14-9-25-18(26-10-14)13-4-5-13)29-16-6-3-12(8-24)7-15(16)21/h3,6-7,9-11,13,17H,4-5H2,1-2H3,(H,27,28)/t11-,17-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene e...

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50457407
PNG
(CHEMBL4210441)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(=O)n(C)c1)c1ccccc1
Show InChI InChI=1S/C25H24F2N4O3/c1-16(29-24(33)25(2,26)27)23(17-7-5-4-6-8-17)34-20-10-11-21-18(13-20)14-28-31(21)19-9-12-22(32)30(3)15-19/h4-16,23H,1-3H3,(H,29,33)/t16-,23-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene e...

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50457421
PNG
(CHEMBL4214847)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(=O)n(c1)C1CC1)c1ccccc1
Show InChI InChI=1S/C27H26F2N4O3/c1-17(31-26(35)27(2,28)29)25(18-6-4-3-5-7-18)36-22-11-12-23-19(14-22)15-30-33(23)21-10-13-24(34)32(16-21)20-8-9-20/h3-7,10-17,20,25H,8-9H2,1-2H3,(H,31,35)/t17-,25-/m0/s1
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n/an/a<1.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50457404
PNG
(CHEMBL4217597)
Show SMILES C[C@H](O)[C@H](NC(=O)c1nnc(C)o1)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(F)cc1)c1cc(F)cc(F)c1
Show InChI InChI=1S/C27H22F3N5O4/c1-14(36)24(32-26(37)27-34-33-15(2)38-27)25(16-9-19(29)12-20(30)10-16)39-22-7-8-23-17(11-22)13-31-35(23)21-5-3-18(28)4-6-21/h3-14,24-25,36H,1-2H3,(H,32,37)/t14-,24-,25+/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene e...

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50430824
PNG
(CHEMBL2335121)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(C(O)=O)c1C
Show InChI InChI=1S/C25H20FNO3/c1-3-30-22-7-5-4-6-19(22)16-8-10-17(11-9-16)24-15(2)23(25(28)29)20-14-18(26)12-13-21(20)27-24/h4-14H,3H2,1-2H3,(H,28,29)
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n/an/a 1.70n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) by enzyme inhibition assay

J Med Chem 56: 3228-34 (2013)


Article DOI: 10.1021/jm301665y
BindingDB Entry DOI: 10.7270/Q2G1625N
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM332677
PNG
(US10196374, Example 5)
Show SMILES CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(=O)n(C)c1)c1cccc(Cl)c1
Show InChI InChI=1S/C27H27ClF2N4O3/c1-16(2)24(32-26(36)27(3,29)30)25(17-6-5-7-19(28)12-17)37-21-9-10-22-18(13-21)14-31-34(22)20-8-11-23(35)33(4)15-20/h5-16,24-25H,1-4H3,(H,32,36)/t24-,25+/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene e...

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50457408
PNG
(CHEMBL4211936)
Show SMILES COc1ccc(cn1)[C@@H](Oc1ccc2n(ncc2c1)-c1ccc(F)cc1)[C@H](Cc1ccccc1)NC(=O)C(C)(F)F
Show InChI InChI=1S/C31H27F3N4O3/c1-31(33,34)30(39)37-26(16-20-6-4-3-5-7-20)29(21-8-15-28(40-2)35-18-21)41-25-13-14-27-22(17-25)19-36-38(27)24-11-9-23(32)10-12-24/h3-15,17-19,26,29H,16H2,1-2H3,(H,37,39)/t26-,29+/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene e...

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM332669
PNG
(US10196374, Example 3)
Show SMILES CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(=O)n(C)c1)c1cc(F)cc(F)c1
Show InChI InChI=1S/C27H26F4N4O3/c1-15(2)24(33-26(37)27(3,30)31)25(16-9-18(28)12-19(29)10-16)38-21-6-7-22-17(11-21)13-32-35(22)20-5-8-23(36)34(4)14-20/h5-15,24-25H,1-4H3,(H,33,37)/t24-,25+/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene e...

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50457419
PNG
(CHEMBL4204466)
Show SMILES C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc(cc1Br)C#N)c1cnc(nc1)C1CC1
Show InChI InChI=1S/C19H16BrF3N4O2/c1-10(27-18(28)19(21,22)23)16(13-8-25-17(26-9-13)12-3-4-12)29-15-5-2-11(7-24)6-14(15)20/h2,5-6,8-10,12,16H,3-4H2,1H3,(H,27,28)/t10-,16-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50457428
PNG
(CHEMBL4213734)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc(cc1Br)C#N)c1cnc(nc1)C1CC1
Show InChI InChI=1S/C20H19BrF2N4O2/c1-11(27-19(28)20(2,22)23)17(14-9-25-18(26-10-14)13-4-5-13)29-16-6-3-12(8-24)7-15(16)21/h3,6-7,9-11,13,17H,4-5H2,1-2H3,(H,27,28)/t11-,17-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50457414
PNG
(CHEMBL4215390)
Show SMILES CCn1cc(ccc1=O)-n1ncc2cc(O[C@@H]([C@H](C)NC(=O)C(C)(F)F)c3ccccc3)ccc12
Show InChI InChI=1S/C26H26F2N4O3/c1-4-31-16-20(10-13-23(31)33)32-22-12-11-21(14-19(22)15-29-32)35-24(18-8-6-5-7-9-18)17(2)30-25(34)26(3,27)28/h5-17,24H,4H2,1-3H3,(H,30,34)/t17-,24-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50457419
PNG
(CHEMBL4204466)
Show SMILES C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc(cc1Br)C#N)c1cnc(nc1)C1CC1
Show InChI InChI=1S/C19H16BrF3N4O2/c1-10(27-18(28)19(21,22)23)16(13-8-25-17(26-9-13)12-3-4-12)29-15-5-2-11(7-24)6-14(15)20/h2,5-6,8-10,12,16H,3-4H2,1H3,(H,27,28)/t10-,16-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene e...

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM332677
PNG
(US10196374, Example 5)
Show SMILES CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(=O)n(C)c1)c1cccc(Cl)c1
Show InChI InChI=1S/C27H27ClF2N4O3/c1-16(2)24(32-26(36)27(3,29)30)25(17-6-5-7-19(28)12-17)37-21-9-10-22-18(13-21)14-31-34(22)20-8-11-23(35)33(4)15-20/h5-16,24-25H,1-4H3,(H,32,36)/t24-,25+/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM332678
PNG
(US10196374, Example 6)
Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(=O)n(C)c1)c1cccc(Cl)c1
Show InChI InChI=1S/C26H24ClF3N4O3/c1-15(2)23(32-25(36)26(28,29)30)24(16-5-4-6-18(27)11-16)37-20-8-9-21-17(12-20)13-31-34(21)19-7-10-22(35)33(3)14-19/h4-15,23-24H,1-3H3,(H,32,36)/t23-,24+/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene e...

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM332678
PNG
(US10196374, Example 6)
Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(=O)n(C)c1)c1cccc(Cl)c1
Show InChI InChI=1S/C26H24ClF3N4O3/c1-15(2)23(32-25(36)26(28,29)30)24(16-5-4-6-18(27)11-16)37-20-8-9-21-17(12-20)13-31-34(21)19-7-10-22(35)33(3)14-19/h4-15,23-24H,1-3H3,(H,32,36)/t23-,24+/m0/s1
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n/an/a<3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50457412
PNG
(CHEMBL4209216)
Show SMILES CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cc(F)c(=O)n(C)c1)c1ccccc1
Show InChI InChI=1S/C27H27F3N4O3/c1-16(2)23(32-26(36)27(3,29)30)24(17-8-6-5-7-9-17)37-20-10-11-22-18(12-20)14-31-34(22)19-13-21(28)25(35)33(4)15-19/h5-16,23-24H,1-4H3,(H,32,36)/t23-,24+/m0/s1
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n/an/a<3.20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50457402
PNG
(CHEMBL4212650)
Show SMILES CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cscn1)c1ccccc1
Show InChI InChI=1S/C24H24F2N4O2S/c1-15(2)21(29-23(31)24(3,25)26)22(16-7-5-4-6-8-16)32-18-9-10-19-17(11-18)12-28-30(19)20-13-33-14-27-20/h4-15,21-22H,1-3H3,(H,29,31)/t21-,22+/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene e...

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM332659
PNG
(US10196374, Example 1)
Show SMILES CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(=O)n(C)c1)c1ccccc1
Show InChI InChI=1S/C27H28F2N4O3/c1-17(2)24(31-26(35)27(3,28)29)25(18-8-6-5-7-9-18)36-21-11-12-22-19(14-21)15-30-33(22)20-10-13-23(34)32(4)16-20/h5-17,24-25H,1-4H3,(H,31,35)/t24-,25+/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50457421
PNG
(CHEMBL4214847)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(=O)n(c1)C1CC1)c1ccccc1
Show InChI InChI=1S/C27H26F2N4O3/c1-17(31-26(35)27(2,28)29)25(18-6-4-3-5-7-18)36-22-11-12-23-19(14-22)15-30-33(23)21-10-13-24(34)32(16-21)20-8-9-20/h3-7,10-17,20,25H,8-9H2,1-2H3,(H,31,35)/t17-,25-/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene e...

J Med Chem 61: 1785-1799 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J5R
More data for this
Ligand-Target Pair
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