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Compile Data Set for Download or QSAR

Found 431 hits with Last Name = 'smith' and Initial = 'pd'   
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50337733
PNG
(CHEMBL1683444 | N-((2S,4S)-1-(4-(2,4-dichlorobenzy...)
Show SMILES C[C@@H](C[C@@H](CS(=O)(=O)N1CCC(CC1)OCc1ccc(Cl)cc1Cl)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C22H27Cl2FN4O5S/c1-15(22-26-10-18(25)11-27-22)8-19(29(31)14-30)13-35(32,33)28-6-4-20(5-7-28)34-12-16-2-3-17(23)9-21(16)24/h2-3,9-11,14-15,19-20,31H,4-8,12-13H2,1H3/t15-,19-/m0/s1
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n/an/a<0.100n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337721
PNG
(CHEMBL1683454 | N-((2S,4S)-1-(4-(4-fluoro-2-methyl...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(F)cc2C)CC1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C25H34F2N4O4S/c1-18-12-22(26)7-6-21(18)5-4-20-8-10-30(11-9-20)36(34,35)16-25(3,31(33)17-32)13-19(2)24-28-14-23(27)15-29-24/h6-7,12,14-15,17,19-20,33H,4-5,8-11,13,16H2,1-3H3/t19-,25-/m0/s1
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n/an/a 0.180n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153694
PNG
(CHEMBL3774584)
Show SMILES C[C@@H]1Cc2cc(O)ccc2[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1/C23H24F3NO3/c1-13-8-15-11-16(28)5-6-17(15)22(27(13)12-23(2,3)26)21-18(24)9-14(10-19(21)25)4-7-20(29)30/h4-7,9-11,13,22,28H,8,12H2,1-3H3,(H,29,30)/b7-4+/t13-,22+/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay


ACS Med Chem Lett 7: 94-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337722
PNG
(CHEMBL1683460 | N-((2S,4S)-1-(4-(2-(3,5-dimethylis...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2c(C)nsc2C)CC1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C23H34FN5O4S2/c1-16(22-25-12-20(24)13-26-22)11-23(4,29(31)15-30)14-35(32,33)28-9-7-19(8-10-28)5-6-21-17(2)27-34-18(21)3/h12-13,15-16,19,31H,5-11,14H2,1-4H3/t16-,23-/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337723
PNG
(CHEMBL1683450 | N-((2S,4S)-1-(4-(4-chloro-2-methyl...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(Cl)cc2C)CC1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C25H34ClFN4O4S/c1-18-12-22(26)7-6-21(18)5-4-20-8-10-30(11-9-20)36(34,35)16-25(3,31(33)17-32)13-19(2)24-28-14-23(27)15-29-24/h6-7,12,14-15,17,19-20,33H,4-5,8-11,13,16H2,1-3H3/t19-,25-/m0/s1
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n/an/a 0.360n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153695
PNG
(CHEMBL3775908)
Show SMILES C[C@H](CF)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1/C23H24F3NO3/c1-13(11-24)12-27-14(2)7-16-10-17(28)4-5-18(16)23(27)22-19(25)8-15(9-20(22)26)3-6-21(29)30/h3-6,8-10,13-14,23,28H,7,11-12H2,1-2H3,(H,29,30)/b6-3+/t13-,14-,23+/s2
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n/an/a 0.370n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay


ACS Med Chem Lett 7: 94-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153696
PNG
(CHEMBL3774690)
Show SMILES C[C@H](CF)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1ccc(\C=C\C(O)=O)cc1 |r|
Show InChI InChI=1/C23H26FNO3/c1-15(13-24)14-25-16(2)11-19-12-20(26)8-9-21(19)23(25)18-6-3-17(4-7-18)5-10-22(27)28/h3-10,12,15-16,23,26H,11,13-14H2,1-2H3,(H,27,28)/b10-5+/t15-,16-,23-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay


ACS Med Chem Lett 7: 94-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337724
PNG
(CHEMBL1683458 | N-((2S,4S)-1-(4-(2-(2,5-dimethylpy...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2cc(C)ncc2C)CC1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C25H36FN5O4S/c1-18(24-28-14-23(26)15-29-24)12-25(4,31(33)17-32)16-36(34,35)30-9-7-21(8-10-30)5-6-22-11-20(3)27-13-19(22)2/h11,13-15,17-18,21,33H,5-10,12,16H2,1-4H3/t18-,25-/m0/s1
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n/an/a 0.430n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337725
PNG
(CHEMBL1683449 | N-((2S,4S)-1-(4-(2-chloro-4-(trifl...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(cc2Cl)C(F)(F)F)CC1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C25H31ClF4N4O4S/c1-17(23-31-13-21(27)14-32-23)12-24(2,34(36)16-35)15-39(37,38)33-9-7-18(8-10-33)3-4-19-5-6-20(11-22(19)26)25(28,29)30/h5-6,11,13-14,16-18,36H,3-4,7-10,12,15H2,1-2H3/t17-,24-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337727
PNG
(CHEMBL1683457 | N-((2S,4S)-1-(4-(2,5-dimethylphene...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2cc(C)ccc2C)CC1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C26H37FN4O4S/c1-19-5-6-20(2)23(13-19)8-7-22-9-11-30(12-10-22)36(34,35)17-26(4,31(33)18-32)14-21(3)25-28-15-24(27)16-29-25/h5-6,13,15-16,18,21-22,33H,7-12,14,17H2,1-4H3/t21-,26-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337726
PNG
(CHEMBL1683451 | N-((2S,4S)-1-(4-(2-bromo-4-fluorop...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(F)cc2Br)CC1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C24H31BrF2N4O4S/c1-17(23-28-13-21(27)14-29-23)12-24(2,31(33)16-32)15-36(34,35)30-9-7-18(8-10-30)3-4-19-5-6-20(26)11-22(19)25/h5-6,11,13-14,16-18,33H,3-4,7-10,12,15H2,1-2H3/t17-,24-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337736
PNG
(CHEMBL1683455 | N-((2S,4S)-4-(5-fluoropyrimidin-2-...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(cc2C)C(F)(F)F)CC1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C26H34F4N4O4S/c1-18-12-22(26(28,29)30)7-6-21(18)5-4-20-8-10-33(11-9-20)39(37,38)16-25(3,34(36)17-35)13-19(2)24-31-14-23(27)15-32-24/h6-7,12,14-15,17,19-20,36H,4-5,8-11,13,16H2,1-3H3/t19-,25-/m0/s1
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n/an/a 0.490n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337731
PNG
(CHEMBL1683453 | N-((2S,4S)-1-(4-(4-fluoro-2-(trifl...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(F)cc2C(F)(F)F)CC1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C25H31F5N4O4S/c1-17(23-31-13-21(27)14-32-23)12-24(2,34(36)16-35)15-39(37,38)33-9-7-18(8-10-33)3-4-19-5-6-20(26)11-22(19)25(28,29)30/h5-6,11,13-14,16-18,36H,3-4,7-10,12,15H2,1-2H3/t17-,24-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337734
PNG
(CHEMBL1683464 | N-((2S,4S)-1-(4-(2-chloro-4-(methy...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(cc2Cl)S(C)(=O)=O)CC1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C25H34ClFN4O6S2/c1-18(24-28-14-21(27)15-29-24)13-25(2,31(33)17-32)16-39(36,37)30-10-8-19(9-11-30)4-5-20-6-7-22(12-23(20)26)38(3,34)35/h6-7,12,14-15,17-19,33H,4-5,8-11,13,16H2,1-3H3/t18-,25-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337739
PNG
(CHEMBL1683461 | N-((2S,4S)-1-(4-(2-(4,6-dimethylpy...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2cnc(C)cc2C)CC1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C25H36FN5O4S/c1-18-11-20(3)27-13-22(18)6-5-21-7-9-30(10-8-21)36(34,35)16-25(4,31(33)17-32)12-19(2)24-28-14-23(26)15-29-24/h11,13-15,17,19,21,33H,5-10,12,16H2,1-4H3/t19-,25-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153661
PNG
(CHEMBL3774510)
Show SMILES C[C@H](CF)CN1[C@@H](c2ccc(O)cc2CC1(C)C)c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1/C24H26F3NO3/c1-14(12-25)13-28-23(18-6-5-17(29)10-16(18)11-24(28,2)3)22-19(26)8-15(9-20(22)27)4-7-21(30)31/h4-10,14,23,29H,11-13H2,1-3H3,(H,30,31)/b7-4+/t14-,23+/s2
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n/an/a 0.690n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay


ACS Med Chem Lett 7: 94-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337735
PNG
(CHEMBL1615187 | N-[(2S,4S)-1-({4-[2-(3,5-dimethyl-...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2c(C)noc2C)CC1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C23H34FN5O5S/c1-16(22-25-12-20(24)13-26-22)11-23(4,29(31)15-30)14-35(32,33)28-9-7-19(8-10-28)5-6-21-17(2)27-34-18(21)3/h12-13,15-16,19,31H,5-11,14H2,1-4H3/t16-,23-/m0/s1
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n/an/a 0.690n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337743
PNG
(CHEMBL1683456 | N-((2S,4S)-1-(4-(2-cyclopropyl-4-(...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(cc2C2CC2)C(F)(F)F)CC1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C28H36F4N4O4S/c1-19(26-33-15-24(29)16-34-26)14-27(2,36(38)18-37)17-41(39,40)35-11-9-20(10-12-35)3-4-21-7-8-23(28(30,31)32)13-25(21)22-5-6-22/h7-8,13,15-16,18-20,22,38H,3-6,9-12,14,17H2,1-2H3/t19-,27-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153708
PNG
(CHEMBL3774777)
Show SMILES OC(=O)\C=C\c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1/C25H20F3NO4/c26-25(27,28)33-21-9-6-19(7-10-21)29-14-13-18-15-20(30)8-11-22(18)24(29)17-4-1-16(2-5-17)3-12-23(31)32/h1-12,15,24,30H,13-14H2,(H,31,32)/b12-3+
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay


ACS Med Chem Lett 7: 94-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153694
PNG
(CHEMBL3774584)
Show SMILES C[C@@H]1Cc2cc(O)ccc2[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1/C23H24F3NO3/c1-13-8-15-11-16(28)5-6-17(15)22(27(13)12-23(2,3)26)21-18(24)9-14(10-19(21)25)4-7-20(29)30/h4-7,9-11,13,22,28H,8,12H2,1-3H3,(H,29,30)/b7-4+/t13-,22+/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay


ACS Med Chem Lett 7: 94-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337733
PNG
(CHEMBL1683444 | N-((2S,4S)-1-(4-(2,4-dichlorobenzy...)
Show SMILES C[C@@H](C[C@@H](CS(=O)(=O)N1CCC(CC1)OCc1ccc(Cl)cc1Cl)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C22H27Cl2FN4O5S/c1-15(22-26-10-18(25)11-27-22)8-19(29(31)14-30)13-35(32,33)28-6-4-20(5-7-28)34-12-16-2-3-17(23)9-21(16)24/h2-3,9-11,14-15,19-20,31H,4-8,12-13H2,1H3/t15-,19-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337744
PNG
(CHEMBL1683447 | N-((2S,4S)-1-(4-(2,4-dichlorophene...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C24H31Cl2FN4O4S/c1-17(23-28-13-21(27)14-29-23)12-24(2,31(33)16-32)15-36(34,35)30-9-7-18(8-10-30)3-4-19-5-6-20(25)11-22(19)26/h5-6,11,13-14,16-18,33H,3-4,7-10,12,15H2,1-2H3/t17-,24-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50345537
PNG
(CHEMBL1784369 | N-(4-((4-(4-chloro-2-methylpheneth...)
Show SMILES Cc1cc(Cl)ccc1CCC1CCN(CC1)S(=O)(=O)CC1(CCN(CC1)C(=O)C1CCC1)N(O)C=O
Show InChI InChI=1S/C26H38ClN3O5S/c1-20-17-24(27)8-7-22(20)6-5-21-9-13-29(14-10-21)36(34,35)18-26(30(33)19-31)11-15-28(16-12-26)25(32)23-3-2-4-23/h7-8,17,19,21,23,33H,2-6,9-16,18H2,1H3
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3301-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.028
BindingDB Entry DOI: 10.7270/Q2P55NVH
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153697
PNG
(CHEMBL3774737)
Show SMILES COC[C@H](C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1/C24H27F2NO4/c1-14(13-31-3)12-27-15(2)8-17-11-18(28)5-6-19(17)24(27)23-20(25)9-16(10-21(23)26)4-7-22(29)30/h4-7,9-11,14-15,24,28H,8,12-13H2,1-3H3,(H,29,30)/b7-4+/t14-,15-,24+/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay


ACS Med Chem Lett 7: 94-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50345535
PNG
(CHEMBL1784371 | N-(1-(cyclobutanecarbonyl)-4-((4-(...)
Show SMILES Cc1cc(ccc1CCC1CCN(CC1)S(=O)(=O)CC1(CCN(CC1)C(=O)C1CCC1)N(O)C=O)C(F)(F)F
Show InChI InChI=1S/C27H38F3N3O5S/c1-20-17-24(27(28,29)30)8-7-22(20)6-5-21-9-13-32(14-10-21)39(37,38)18-26(33(36)19-34)11-15-31(16-12-26)25(35)23-3-2-4-23/h7-8,17,19,21,23,36H,2-6,9-16,18H2,1H3
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3301-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.028
BindingDB Entry DOI: 10.7270/Q2P55NVH
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153695
PNG
(CHEMBL3775908)
Show SMILES C[C@H](CF)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1/C23H24F3NO3/c1-13(11-24)12-27-14(2)7-16-10-17(28)4-5-18(16)23(27)22-19(25)8-15(9-20(22)26)3-6-21(29)30/h3-6,8-10,13-14,23,28H,7,11-12H2,1-2H3,(H,29,30)/b6-3+/t13-,14-,23+/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay


ACS Med Chem Lett 7: 94-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153662
PNG
(CHEMBL3775833)
Show SMILES C[C@H](CF)CN1[C@H](c2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2CC1(C)C |r|
Show InChI InChI=1/C24H28FNO3/c1-16(14-25)15-26-23(18-7-4-17(5-8-18)6-11-22(28)29)21-10-9-20(27)12-19(21)13-24(26,2)3/h4-12,16,23,27H,13-15H2,1-3H3,(H,28,29)/b11-6+/t16-,23-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay


ACS Med Chem Lett 7: 94-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153658
PNG
(CHEMBL3775378)
Show SMILES CC(C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1ccc(\C=C\C(O)=O)cc1 |r|
Show InChI InChI=1/C23H27NO3/c1-15(2)14-24-16(3)12-19-13-20(25)9-10-21(19)23(24)18-7-4-17(5-8-18)6-11-22(26)27/h4-11,13,15-16,23,25H,12,14H2,1-3H3,(H,26,27)/b11-6+/t16-,23-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay


ACS Med Chem Lett 7: 94-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337730
PNG
(CHEMBL1683443 | N-((2S,4S)-1-(4-(4-fluorophenyl)pi...)
Show SMILES C[C@@H](C[C@@H](CS(=O)(=O)N1CCN(CC1)c1ccc(F)cc1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C20H25F2N5O4S/c1-15(20-23-11-17(22)12-24-20)10-19(27(29)14-28)13-32(30,31)26-8-6-25(7-9-26)18-4-2-16(21)3-5-18/h2-5,11-12,14-15,19,29H,6-10,13H2,1H3/t15-,19-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50345534
PNG
(CHEMBL1784359 | N-(4-((4-(2-cyclopropyl-4-(methyls...)
Show SMILES CS(=O)(=O)c1ccc(CCC2CCN(CC2)S(=O)(=O)CC2(CCOCC2)N(O)C=O)c(c1)C1CC1
Show InChI InChI=1S/C24H36N2O7S2/c1-34(29,30)22-7-6-20(23(16-22)21-4-5-21)3-2-19-8-12-25(13-9-19)35(31,32)17-24(26(28)18-27)10-14-33-15-11-24/h6-7,16,18-19,21,28H,2-5,8-15,17H2,1H3
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3301-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.028
BindingDB Entry DOI: 10.7270/Q2P55NVH
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50337730
PNG
(CHEMBL1683443 | N-((2S,4S)-1-(4-(4-fluorophenyl)pi...)
Show SMILES C[C@@H](C[C@@H](CS(=O)(=O)N1CCN(CC1)c1ccc(F)cc1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C20H25F2N5O4S/c1-15(20-23-11-17(22)12-24-20)10-19(27(29)14-28)13-32(30,31)26-8-6-25(7-9-26)18-4-2-16(21)3-5-18/h2-5,11-12,14-15,19,29H,6-10,13H2,1H3/t15-,19-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153692
PNG
(CHEMBL3775766)
Show SMILES CC(C)CN1[C@@H](c2ccc(O)cc2CC1(C)C)c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1/C24H27F2NO3/c1-14(2)13-27-23(18-7-6-17(28)11-16(18)12-24(27,3)4)22-19(25)9-15(10-20(22)26)5-8-21(29)30/h5-11,14,23,28H,12-13H2,1-4H3,(H,29,30)/b8-5+/t23-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay


ACS Med Chem Lett 7: 94-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153661
PNG
(CHEMBL3774510)
Show SMILES C[C@H](CF)CN1[C@@H](c2ccc(O)cc2CC1(C)C)c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1/C24H26F3NO3/c1-14(12-25)13-28-23(18-6-5-17(29)10-16(18)11-24(28,2)3)22-19(26)8-15(9-20(22)27)4-7-21(30)31/h4-10,14,23,29H,11-13H2,1-3H3,(H,30,31)/b7-4+/t14-,23+/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay


ACS Med Chem Lett 7: 94-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153693
PNG
(CHEMBL3775795)
Show SMILES C[C@@H]1Cc2cc(O)ccc2[C@H](N1c1ccc(OC(F)(F)F)cc1)c1ccc(\C=C\C(O)=O)cc1 |r|
Show InChI InChI=1/C26H22F3NO4/c1-16-14-19-15-21(31)9-12-23(19)25(18-5-2-17(3-6-18)4-13-24(32)33)30(16)20-7-10-22(11-8-20)34-26(27,28)29/h2-13,15-16,25,31H,14H2,1H3,(H,32,33)/b13-4+/t16-,25-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay


ACS Med Chem Lett 7: 94-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153692
PNG
(CHEMBL3775766)
Show SMILES CC(C)CN1[C@@H](c2ccc(O)cc2CC1(C)C)c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1/C24H27F2NO3/c1-14(2)13-27-23(18-7-6-17(28)11-16(18)12-24(27,3)4)22-19(25)9-15(10-20(22)26)5-8-21(29)30/h5-11,14,23,28H,12-13H2,1-4H3,(H,29,30)/b8-5+/t23-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay


ACS Med Chem Lett 7: 94-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337737
PNG
(CHEMBL1683459 | N-((2S,4S)-1-(4-(2-(2,5-dimethylpy...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2cc(C)cnc2C)CC1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C25H36FN5O4S/c1-18-11-22(20(3)27-13-18)6-5-21-7-9-30(10-8-21)36(34,35)16-25(4,31(33)17-32)12-19(2)24-28-14-23(26)15-29-24/h11,13-15,17,19,21,33H,5-10,12,16H2,1-4H3/t19-,25-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50345539
PNG
(CHEMBL1784336 | N-(1-(cyclobutanecarbonyl)-4-((4-(...)
Show SMILES Cc1cc(F)ccc1CCC1CCN(CC1)S(=O)(=O)CC1(CCN(CC1)C(=O)C1CCC1)N(O)C=O
Show InChI InChI=1S/C26H38FN3O5S/c1-20-17-24(27)8-7-22(20)6-5-21-9-13-29(14-10-21)36(34,35)18-26(30(33)19-31)11-15-28(16-12-26)25(32)23-3-2-4-23/h7-8,17,19,21,23,33H,2-6,9-16,18H2,1H3
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3301-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.028
BindingDB Entry DOI: 10.7270/Q2P55NVH
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337740
PNG
(CHEMBL1683463 | N-((2S,4S)-4-(5-fluoropyrimidin-2-...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ncc(cc2C)C(F)(F)F)CC1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C25H33F4N5O4S/c1-17-10-20(25(27,28)29)12-30-22(17)5-4-19-6-8-33(9-7-19)39(37,38)15-24(3,34(36)16-35)11-18(2)23-31-13-21(26)14-32-23/h10,12-14,16,18-19,36H,4-9,11,15H2,1-3H3/t18-,24-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153660
PNG
(CHEMBL3774447)
Show SMILES CC(C)(F)CN1[C@H](c2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2CC1(C)C |r|
Show InChI InChI=1/C24H28FNO3/c1-23(2,25)15-26-22(17-8-5-16(6-9-17)7-12-21(28)29)20-11-10-19(27)13-18(20)14-24(26,3)4/h5-13,22,27H,14-15H2,1-4H3,(H,28,29)/b12-7+/t22-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay


ACS Med Chem Lett 7: 94-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50345533
PNG
(CHEMBL1784358 | N-(4-((4-(4-chloro-2-methylpheneth...)
Show SMILES Cc1cc(Cl)ccc1CCC1CCN(CC1)S(=O)(=O)CC1(CCOCC1)N(O)C=O
Show InChI InChI=1S/C21H31ClN2O5S/c1-17-14-20(22)5-4-19(17)3-2-18-6-10-23(11-7-18)30(27,28)15-21(24(26)16-25)8-12-29-13-9-21/h4-5,14,16,18,26H,2-3,6-13,15H2,1H3
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3301-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.028
BindingDB Entry DOI: 10.7270/Q2P55NVH
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153697
PNG
(CHEMBL3774737)
Show SMILES COC[C@H](C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1/C24H27F2NO4/c1-14(13-31-3)12-27-15(2)8-17-11-18(28)5-6-19(17)24(27)23-20(25)9-16(10-21(23)26)4-7-22(29)30/h4-7,9-11,14-15,24,28H,8,12-13H2,1-3H3,(H,29,30)/b7-4+/t14-,15-,24+/s2
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n/an/a 2.80n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay


ACS Med Chem Lett 7: 94-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337732
PNG
(CHEMBL1683452 | N-((2S,4S)-1-(4-(2-chloro-5-fluoro...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2cc(F)ccc2Cl)CC1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C24H31ClF2N4O4S/c1-17(23-28-13-21(27)14-29-23)12-24(2,31(33)16-32)15-36(34,35)30-9-7-18(8-10-30)3-4-19-11-20(26)5-6-22(19)25/h5-6,11,13-14,16-18,33H,3-4,7-10,12,15H2,1-2H3/t17-,24-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337729
PNG
(CHEMBL1615186 | N-((2S,4S)-1-(4-(2,4-dichlorobenzy...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CC1)OCc1ccc(Cl)cc1Cl)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C23H29Cl2FN4O5S/c1-16(22-27-11-19(26)12-28-22)10-23(2,30(32)15-31)14-36(33,34)29-7-5-20(6-8-29)35-13-17-3-4-18(24)9-21(17)25/h3-4,9,11-12,15-16,20,32H,5-8,10,13-14H2,1-2H3/t16-,23-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337745
PNG
(CHEMBL1683446 | N-((2S,4S)-1-(4-(2,4-dichlorophene...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCN(CCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C23H30Cl2FN5O4S/c1-17(22-27-13-20(26)14-28-22)12-23(2,31(33)16-32)15-36(34,35)30-9-7-29(8-10-30)6-5-18-3-4-19(24)11-21(18)25/h3-4,11,13-14,16-17,33H,5-10,12,15H2,1-2H3/t17-,23-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50345538
PNG
(CHEMBL1784337 | N-(1-(cyclobutanecarbonyl)-4-((4-(...)
Show SMILES Cc1ccccc1CCC1CCN(CC1)S(=O)(=O)CC1(CCN(CC1)C(=O)C1CCC1)N(O)C=O
Show InChI InChI=1S/C26H39N3O5S/c1-21-5-2-3-6-23(21)10-9-22-11-15-28(16-12-22)35(33,34)19-26(29(32)20-30)13-17-27(18-14-26)25(31)24-7-4-8-24/h2-3,5-6,20,22,24,32H,4,7-19H2,1H3
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3301-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.028
BindingDB Entry DOI: 10.7270/Q2P55NVH
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337741
PNG
(CHEMBL1683462 | N-((2S,4S)-1-(4-(2-(3-chloro-5-(tr...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ncc(cc2Cl)C(F)(F)F)CC1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C24H30ClF4N5O4S/c1-16(22-31-12-19(26)13-32-22)10-23(2,34(36)15-35)14-39(37,38)33-7-5-17(6-8-33)3-4-21-20(25)9-18(11-30-21)24(27,28)29/h9,11-13,15-17,36H,3-8,10,14H2,1-2H3/t16-,23-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153707
PNG
(CHEMBL3775824)
Show SMILES CC(C)CN1CCc2cc(O)ccc2[C@H]1c1ccc(\C=C\C(O)=O)cc1 |r|
Show InChI InChI=1/C22H25NO3/c1-15(2)14-23-12-11-18-13-19(24)8-9-20(18)22(23)17-6-3-16(4-7-17)5-10-21(25)26/h3-10,13,15,22,24H,11-12,14H2,1-2H3,(H,25,26)/b10-5+/t22-/s2
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n/an/a 4.40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay


ACS Med Chem Lett 7: 94-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50345514
PNG
(CHEMBL1784339 | N-(4-((4-(4-fluoro-2-methylpheneth...)
Show SMILES Cc1cc(F)ccc1CCC1CCN(CC1)S(=O)(=O)CC1(CCOCC1)N(O)C=O
Show InChI InChI=1S/C21H31FN2O5S/c1-17-14-20(22)5-4-19(17)3-2-18-6-10-23(11-7-18)30(27,28)15-21(24(26)16-25)8-12-29-13-9-21/h4-5,14,16,18,26H,2-3,6-13,15H2,1H3
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n/an/a 4.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3301-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.028
BindingDB Entry DOI: 10.7270/Q2P55NVH
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153716
PNG
(CHEMBL3775344)
Show SMILES OC(=O)\C=C\c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1ccccc1
Show InChI InChI=1/C24H21NO3/c26-21-11-12-22-19(16-21)14-15-25(20-4-2-1-3-5-20)24(22)18-9-6-17(7-10-18)8-13-23(27)28/h1-13,16,24,26H,14-15H2,(H,27,28)/b13-8+
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n/an/a 4.70n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay


ACS Med Chem Lett 7: 94-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337742
PNG
(CHEMBL1683465 | N-((2S,4S)-1-(4-(2-(1,3-dimethyl-1...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2cc(C)nn2C)CC1)N(O)C=O)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C23H35FN6O4S/c1-17(22-25-13-20(24)14-26-22)12-23(3,30(32)16-31)15-35(33,34)29-9-7-19(8-10-29)5-6-21-11-18(2)27-28(21)4/h11,13-14,16-17,19,32H,5-10,12,15H2,1-4H3/t17-,23-/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
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