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Compile Data Set for Download or QSAR

Found 592 hits with Last Name = 'walker' and Initial = 'e'   
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
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50234380
PNG
(CHEMBL245876 | quinolin-8-yl 4-methyl-3-(piperidin...)
Show SMILES Cc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)Oc1cccc2cccnc12
Show InChI InChI=1S/C22H22N2O4S/c1-16-10-11-18(15-20(16)29(26,27)24-13-3-2-4-14-24)22(25)28-19-9-5-7-17-8-6-12-23-21(17)19/h5-12,15H,2-4,13-14H2,1H3
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3n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK cells


Bioorg Med Chem Lett 18: 1725-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.042
BindingDB Entry DOI: 10.7270/Q2X92B1F
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50234380
PNG
(CHEMBL245876 | quinolin-8-yl 4-methyl-3-(piperidin...)
Show SMILES Cc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)Oc1cccc2cccnc12
Show InChI InChI=1S/C22H22N2O4S/c1-16-10-11-18(15-20(16)29(26,27)24-13-3-2-4-14-24)22(25)28-19-9-5-7-17-8-6-12-23-21(17)19/h5-12,15H,2-4,13-14H2,1H3
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4n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK cells


Bioorg Med Chem Lett 18: 1725-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.042
BindingDB Entry DOI: 10.7270/Q2X92B1F
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50432188
PNG
(CHEMBL2346976)
Show SMILES CC(=O)N1CCN(CCOc2ccc(cc2)C2CCN(CC2)C2=Nn3c(CC2)nnc3C(F)(F)F)CC1 |t:24|
Show InChI InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3
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2.20E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from full length androgen receptor in human LNCAP cells


Bioorg Med Chem Lett 23: 1945-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.056
BindingDB Entry DOI: 10.7270/Q21J9C5N
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50432188
PNG
(CHEMBL2346976)
Show SMILES CC(=O)N1CCN(CCOc2ccc(cc2)C2CCN(CC2)C2=Nn3c(CC2)nnc3C(F)(F)F)CC1 |t:24|
Show InChI InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3
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5.00E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to rat androgen receptor ligand binding domain by fluorescence polarization assay


Bioorg Med Chem Lett 23: 1945-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.056
BindingDB Entry DOI: 10.7270/Q21J9C5N
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50169743
PNG
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r|
Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
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n/an/a 0.0631n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha receptor in human MCF7 cells


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144516
PNG
(US8969568, 69)
Show SMILES COc1ccc(cc1OC)-c1cc2ncccc2c(OC([C@H]2CNC(=O)C2)C(F)(F)F)n1 |r|
Show InChI InChI=1/C22H20F3N3O4/c1-30-17-6-5-12(8-18(17)31-2)15-10-16-14(4-3-7-26-16)21(28-15)32-20(22(23,24)25)13-9-19(29)27-11-13/h3-8,10,13,20H,9,11H2,1-2H3,(H,27,29)/t13-,20?/s2
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144512
PNG
(US8969568, 65)
Show SMILES CC[C@@H](Oc1nc(cc2ncccc12)-c1ccc(OC2CCOCC2)c(OC)c1)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1/C27H31N3O5/c1-3-23(18-14-26(31)29-16-18)35-27-20-5-4-10-28-22(20)15-21(30-27)17-6-7-24(25(13-17)32-2)34-19-8-11-33-12-9-19/h4-7,10,13,15,18-19,23H,3,8-9,11-12,14,16H2,1-2H3,(H,29,31)/t18-,23-/s2
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144510
PNG
(US8969568, 63)
Show SMILES COc1cc(ccc1OC1CCOCC1)-c1cc2ncccc2c(O[C@H](C)[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C26H29N3O5/c1-16(18-13-25(30)28-15-18)33-26-20-4-3-9-27-22(20)14-21(29-26)17-5-6-23(24(12-17)31-2)34-19-7-10-32-11-8-19/h3-6,9,12,14,16,18-19H,7-8,10-11,13,15H2,1-2H3,(H,28,30)/t16-,18-/s2
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n/an/a<0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144559
PNG
(US8969568, 112)
Show SMILES COc1cc(ccc1OC(C)C)-c1cc2ncccc2c(O[C@H](C)[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C24H27N3O4/c1-14(2)30-21-8-7-16(10-22(21)29-4)19-12-20-18(6-5-9-25-20)24(27-19)31-15(3)17-11-23(28)26-13-17/h5-10,12,14-15,17H,11,13H2,1-4H3,(H,26,28)/t15-,17-/s2
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144555
PNG
(US8969568, 108)
Show SMILES COc1cc(cc(C)c1OC)-c1cc2ncccc2c(O[C@H](C)[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C23H25N3O4/c1-13-8-15(9-20(28-3)22(13)29-4)18-11-19-17(6-5-7-24-19)23(26-18)30-14(2)16-10-21(27)25-12-16/h5-9,11,14,16H,10,12H2,1-4H3,(H,25,27)/t14-,16-/s2
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144560
PNG
(US8969568, 113)
Show SMILES CC[C@@H](Oc1nc(cc2ncccc12)-c1ccc(OC(C)C)c(OC)c1)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1/C25H29N3O4/c1-5-21(17-12-24(29)27-14-17)32-25-18-7-6-10-26-20(18)13-19(28-25)16-8-9-22(31-15(2)3)23(11-16)30-4/h6-11,13,15,17,21H,5,12,14H2,1-4H3,(H,27,29)/t17-,21-/s2
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144532
PNG
(US8969568, 85)
Show SMILES COc1ccc(cc1OC)-c1cc2ncccc2c(O[C@H](C)[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C22H23N3O4/c1-13(15-10-21(26)24-12-15)29-22-16-5-4-8-23-18(16)11-17(25-22)14-6-7-19(27-2)20(9-14)28-3/h4-9,11,13,15H,10,12H2,1-3H3,(H,24,26)/t13-,15-/s2
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144541
PNG
(US8969568, 94)
Show SMILES CC[C@@H](Oc1nc(cc2ncccc12)-c1ccc(OC)c(OC)c1)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1/C23H25N3O4/c1-4-19(15-11-22(27)25-13-15)30-23-16-6-5-9-24-18(16)12-17(26-23)14-7-8-20(28-2)21(10-14)29-3/h5-10,12,15,19H,4,11,13H2,1-3H3,(H,25,27)/t15-,19-/s2
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144493
PNG
(US8969568, 45)
Show SMILES C[C@@H](Oc1nc(cc2ncccc12)-c1ccc(nc1)N1CCOCC1)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1/C23H25N5O3/c1-15(17-11-22(29)26-14-17)31-23-18-3-2-6-24-20(18)12-19(27-23)16-4-5-21(25-13-16)28-7-9-30-10-8-28/h2-6,12-13,15,17H,7-11,14H2,1H3,(H,26,29)/t15-,17-/s2
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50125052
PNG
(CHEMBL3623004 | US10130617, Example 1)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/s2
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n/an/a 0.138n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha receptor in human MCF7 cells


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50084948
PNG
(CHEMBL195515 | GW7604)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(\C=C\C(O)=O)cc1)c1ccccc1
Show InChI InChI=1S/C25H22O3/c1-2-23(19-6-4-3-5-7-19)25(21-13-15-22(26)16-14-21)20-11-8-18(9-12-20)10-17-24(27)28/h3-17,26H,2H2,1H3,(H,27,28)/b17-10+,25-23+
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n/an/a 0.145n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha receptor (unknown origin)


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144518
PNG
(US8969568, 71)
Show SMILES COc1ccc(cc1OC)-c1cc2ncccc2c(O[C@@H]([C@H]2CNC(=O)C2)C(F)(F)F)n1 |r|
Show InChI InChI=1/C22H20F3N3O4/c1-30-17-6-5-12(8-18(17)31-2)15-10-16-14(4-3-7-26-16)21(28-15)32-20(22(23,24)25)13-9-19(29)27-11-13/h3-8,10,13,20H,9,11H2,1-2H3,(H,27,29)/t13-,20+/s2
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144529
PNG
(US8969568, 82)
Show SMILES COCC[C@@H](Oc1nc(cc2ncccc12)-c1ccc(OC)c(OC)c1)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1/C24H27N3O5/c1-29-10-8-20(16-12-23(28)26-14-16)32-24-17-5-4-9-25-19(17)13-18(27-24)15-6-7-21(30-2)22(11-15)31-3/h4-7,9,11,13,16,20H,8,10,12,14H2,1-3H3,(H,26,28)/t16-,20-/s2
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Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144483
PNG
(US8969568, 35)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc2ncccc2c(O[C@H](C)[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C23H25N3O5/c1-13(15-10-21(27)25-12-15)31-23-16-6-5-7-24-18(16)11-17(26-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-9,11,13,15H,10,12H2,1-4H3,(H,25,27)/t13-,15-/s2
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Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144573
PNG
(US8969568, 126)
Show SMILES C[C@@H](Oc1nc(cc2ncccc12)-c1ccccc1)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1/C20H19N3O2/c1-13(15-10-19(24)22-12-15)25-20-16-8-5-9-21-18(16)11-17(23-20)14-6-3-2-4-7-14/h2-9,11,13,15H,10,12H2,1H3,(H,22,24)/t13-,15-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50125052
PNG
(CHEMBL3623004 | US10130617, Example 1)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/s2
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n/an/a 0.209n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha receptor in human MCF7 cells in presence of 0.25 uM tamoxifen


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM50169743
PNG
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r|
Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50125052
PNG
(CHEMBL3623004 | US10130617, Example 1)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144539
PNG
(US8969568, 92)
Show SMILES CCC(Oc1nc(cc2ncccc12)-c1ccc(OC)c(OC)c1)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1/C23H25N3O4/c1-4-19(15-11-22(27)25-13-15)30-23-16-6-5-9-24-18(16)12-17(26-23)14-7-8-20(28-2)21(10-14)29-3/h5-10,12,15,19H,4,11,13H2,1-3H3,(H,25,27)/t15-,19?/s2
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Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144519
PNG
(US8969568, 72)
Show SMILES COc1ccc(cc1OC)-c1cc2ncccc2c(OC[C@H]2CNC(=O)O2)n1 |r|
Show InChI InChI=1/C20H19N3O5/c1-25-17-6-5-12(8-18(17)26-2)15-9-16-14(4-3-7-21-16)19(23-15)27-11-13-10-22-20(24)28-13/h3-9,13H,10-11H2,1-2H3,(H,22,24)/t13-/s2
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n/an/a 0.300n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144530
PNG
(US8969568, 83)
Show SMILES COc1ccc(cc1OC)-c1cc2ncccc2c(O[C@@H](C)C2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C22H23N3O4/c1-13(15-10-21(26)24-12-15)29-22-16-5-4-8-23-18(16)11-17(25-22)14-6-7-19(27-2)20(9-14)28-3/h4-9,11,13,15H,10,12H2,1-3H3,(H,24,26)/t13-,15?/s2
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Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144489
PNG
(US8969568, 41)
Show SMILES CC[C@@H](Oc1nc(cc2ncccc12)-c1cc(OC)c(OC)c(OC)c1)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1/C24H27N3O5/c1-5-19(15-11-22(28)26-13-15)32-24-16-7-6-8-25-18(16)12-17(27-24)14-9-20(29-2)23(31-4)21(10-14)30-3/h6-10,12,15,19H,5,11,13H2,1-4H3,(H,26,28)/t15-,19-/s2
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n/an/a 0.300n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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n/an/a 0.309n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha receptor (unknown origin)


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144494
PNG
(US8969568, 46)
Show SMILES COc1ccc(cn1)-c1cc2ncccc2c(O[C@H](C)[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C20H20N4O3/c1-12(14-8-18(25)22-11-14)27-20-15-4-3-7-21-17(15)9-16(24-20)13-5-6-19(26-2)23-10-13/h3-7,9-10,12,14H,8,11H2,1-2H3,(H,22,25)/t12-,14-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144514
PNG
(US8969568, 67)
Show SMILES COc1ccc(cc1OC)-c1cc2ncccc2c(NCc2n[nH]c(=O)o2)n1
Show InChI InChI=1S/C19H17N5O4/c1-26-15-6-5-11(8-16(15)27-2)13-9-14-12(4-3-7-20-14)18(22-13)21-10-17-23-24-19(25)28-17/h3-9H,10H2,1-2H3,(H,21,22)(H,24,25)
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144568
PNG
(US8969568, 121)
Show SMILES C[C@@H](Oc1nc(cc2ncccc12)-c1ccc(cc1)C#N)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1/C21H18N4O2/c1-13(16-9-20(26)24-12-16)27-21-17-3-2-8-23-19(17)10-18(25-21)15-6-4-14(11-22)5-7-15/h2-8,10,13,16H,9,12H2,1H3,(H,24,26)/t13-,16-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50125055
PNG
(CHEMBL3623002)
Show SMILES CC(C)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1/C25H26F2N2O2/c1-14(2)13-29-15(3)10-18-17-6-4-5-7-21(17)28-24(18)25(29)23-19(26)11-16(12-20(23)27)8-9-22(30)31/h4-9,11-12,14-15,25,28H,10,13H2,1-3H3,(H,30,31)/b9-8+/t15-,25-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha receptor in human MCF7 cells


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144456
PNG
(US8969568, 7)
Show SMILES COc1cc(cc(Cl)c1OC)-c1cc2ncccc2c(O[C@H](C)[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C22H22ClN3O4/c1-12(14-9-20(27)25-11-14)30-22-15-5-4-6-24-18(15)10-17(26-22)13-7-16(23)21(29-3)19(8-13)28-2/h4-8,10,12,14H,9,11H2,1-3H3,(H,25,27)/t12-,14-/s2
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Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144507
PNG
(US8969568, 60)
Show SMILES COc1cc(ccc1OC1CCOCC1)-c1cc2ncccc2c(OC[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C25H27N3O5/c1-30-23-12-17(4-5-22(23)33-18-6-9-31-10-7-18)20-13-21-19(3-2-8-26-21)25(28-20)32-15-16-11-24(29)27-14-16/h2-5,8,12-13,16,18H,6-7,9-11,14-15H2,1H3,(H,27,29)/t16-/s2
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Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144534
PNG
(US8969568, 87)
Show SMILES COc1cc(OC)cc(c1)-c1cc2ncccc2c(O[C@H](C)[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C22H23N3O4/c1-13(15-9-21(26)24-12-15)29-22-18-5-4-6-23-20(18)11-19(25-22)14-7-16(27-2)10-17(8-14)28-3/h4-8,10-11,13,15H,9,12H2,1-3H3,(H,24,26)/t13-,15-/s2
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Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50125052
PNG
(CHEMBL3623004 | US10130617, Example 1)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha receptor (unknown origin)


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144515
PNG
(US8969568, 68)
Show SMILES COc1ccc(cc1OC)-c1cc2ncccc2c(NCc2n[nH]c(=O)[nH]2)n1
Show InChI InChI=1S/C19H18N6O3/c1-27-15-6-5-11(8-16(15)28-2)13-9-14-12(4-3-7-20-14)18(22-13)21-10-17-23-19(26)25-24-17/h3-9H,10H2,1-2H3,(H,21,22)(H2,23,24,25,26)
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Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144508
PNG
(US8969568, 61)
Show SMILES COc1cc(ccc1O[C@@H]1CCCOC1)-c1cc2ncccc2c(OC[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C25H27N3O5/c1-30-23-11-17(6-7-22(23)33-18-4-3-9-31-15-18)20-12-21-19(5-2-8-26-21)25(28-20)32-14-16-10-24(29)27-13-16/h2,5-8,11-12,16,18H,3-4,9-10,13-15H2,1H3,(H,27,29)/t16-,18-/s2
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n/an/a 0.700n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144558
PNG
(US8969568, 111)
Show SMILES COc1cc(ccc1OC(C)C)-c1cc2ncccc2c(OC[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C23H25N3O4/c1-14(2)30-20-7-6-16(10-21(20)28-3)18-11-19-17(5-4-8-24-19)23(26-18)29-13-15-9-22(27)25-12-15/h4-8,10-11,14-15H,9,12-13H2,1-3H3,(H,25,27)/t15-/s2
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n/an/a 0.700n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144503
PNG
(US8969568, 56)
Show SMILES CCOc1cc(cc(OCC)c1OCC)-c1cc2ncccc2c(O[C@H](C)[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C26H31N3O5/c1-5-31-22-11-17(12-23(32-6-2)25(22)33-7-3)20-14-21-19(9-8-10-27-21)26(29-20)34-16(4)18-13-24(30)28-15-18/h8-12,14,16,18H,5-7,13,15H2,1-4H3,(H,28,30)/t16-,18-/s2
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n/an/a 0.700n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144470
PNG
(US8969568, 21)
Show SMILES COc1cc(cc2OCOc12)-c1cc2ncccc2c(O[C@H](C)[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C22H21N3O5/c1-12(14-8-20(26)24-10-14)30-22-15-4-3-5-23-17(15)9-16(25-22)13-6-18(27-2)21-19(7-13)28-11-29-21/h3-7,9,12,14H,8,10-11H2,1-2H3,(H,24,26)/t12-,14-/s2
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n/an/a 0.700n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144469
PNG
(US8969568, 20)
Show SMILES CC[C@@H](Oc1nc(cc2ncccc12)-c1cc(OC)c(OCCN2CCOCC2)c(OC)c1)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1/C29H36N4O6/c1-4-24(20-16-27(34)31-18-20)39-29-21-6-5-7-30-23(21)17-22(32-29)19-14-25(35-2)28(26(15-19)36-3)38-13-10-33-8-11-37-12-9-33/h5-7,14-15,17,20,24H,4,8-13,16,18H2,1-3H3,(H,31,34)/t20-,24-/s2
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n/an/a 0.700n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144463
PNG
(US8969568, 14)
Show SMILES COc1c(F)cc(cc1F)-c1cc2ncccc2c(O[C@H](C)[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C21H19F2N3O3/c1-11(13-8-19(27)25-10-13)29-21-14-4-3-5-24-18(14)9-17(26-21)12-6-15(22)20(28-2)16(23)7-12/h3-7,9,11,13H,8,10H2,1-2H3,(H,25,27)/t11-,13-/s2
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n/an/a 0.700n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50125055
PNG
(CHEMBL3623002)
Show SMILES CC(C)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1/C25H26F2N2O2/c1-14(2)13-29-15(3)10-18-17-6-4-5-7-21(17)28-24(18)25(29)23-19(26)11-16(12-20(23)27)8-9-22(30)31/h4-9,11-12,14-15,25,28H,10,13H2,1-3H3,(H,30,31)/b9-8+/t15-,25-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha receptor (unknown origin)


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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n/an/a 0.794n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144468
PNG
(US8969568, 19)
Show SMILES COc1cc(cc(OC)c1OCCN1CCOCC1)-c1cc2ncccc2c(O[C@H](C)[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1/C28H34N4O6/c1-18(20-15-26(33)30-17-20)38-28-21-5-4-6-29-23(21)16-22(31-28)19-13-24(34-2)27(25(14-19)35-3)37-12-9-32-7-10-36-11-8-32/h4-6,13-14,16,18,20H,7-12,15,17H2,1-3H3,(H,30,33)/t18-,20-/s2
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Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50125052
PNG
(CHEMBL3623004 | US10130617, Example 1)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha receptor (unknown origin)


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50169743
PNG
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r|
Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
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n/an/a 0.813n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha receptor (unknown origin)


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50125055
PNG
(CHEMBL3623002)
Show SMILES CC(C)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1/C25H26F2N2O2/c1-14(2)13-29-15(3)10-18-17-6-4-5-7-21(17)28-24(18)25(29)23-19(26)11-16(12-20(23)27)8-9-22(30)31/h4-9,11-12,14-15,25,28H,10,13H2,1-3H3,(H,30,31)/b9-8+/t15-,25-/s2
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n/an/a 0.832n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50125054
PNG
(CHEMBL3623003 | US10130617, Example 2)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1ccc(\C=C\C(O)=O)cc1 |r|
Show InChI InChI=1/C25H27FN2O2/c1-16-14-20-19-6-4-5-7-21(19)27-23(20)24(28(16)15-25(2,3)26)18-11-8-17(9-12-18)10-13-22(29)30/h4-13,16,24,27H,14-15H2,1-3H3,(H,29,30)/b13-10+/t16-,24-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha receptor in human MCF7 cells


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
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