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Compile Data Set for Download or QSAR

Found 66 hits Enz. Inhib. hit(s) with all data for entry = 50049290   
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
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM194638
PNG
(US9206139, 1)
Show SMILES C[C@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
Show InChI InChI=1/C18H20F3N3O3/c1-10(8-11-2-4-13(5-3-11)18(19,20)21)14(25)22-9-17(12-6-7-12)15(26)23-16(27)24-17/h2-5,10,12H,6-9H2,1H3,(H,22,25)(H2,23,24,26,27)/t10-,17+/s2
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Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50168737
PNG
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
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Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50168737
PNG
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
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Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM194638
PNG
(US9206139, 1)
Show SMILES C[C@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
Show InChI InChI=1/C18H20F3N3O3/c1-10(8-11-2-4-13(5-3-11)18(19,20)21)14(25)22-9-17(12-6-7-12)15(26)23-16(27)24-17/h2-5,10,12H,6-9H2,1H3,(H,22,25)(H2,23,24,26,27)/t10-,17+/s2
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Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50168737
PNG
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
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Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase 12


(Homo sapiens (Human))
BDBM50168737
PNG
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Competitive inhibition against rat cytoplasmic thymidine kinase


J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM194644
PNG
(US9206139, 3)
Show SMILES FC(F)(F)c1ccc(C[C@@H](C2CC2)C(=O)NC[C@]2(NC(=O)NC2=O)C2CC2)cc1 |r|
Show InChI InChI=1/C20H22F3N3O3/c21-20(22,23)14-5-1-11(2-6-14)9-15(12-3-4-12)16(27)24-10-19(13-7-8-13)17(28)25-18(29)26-19/h1-2,5-6,12-13,15H,3-4,7-10H2,(H,24,27)(H2,25,26,28,29)/t15-,19-/s2
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Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM194639
PNG
(US9206139, 2)
Show SMILES CC[C@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
Show InChI InChI=1/C19H22F3N3O3/c1-2-12(9-11-3-5-14(6-4-11)19(20,21)22)15(26)23-10-18(13-7-8-13)16(27)24-17(28)25-18/h3-6,12-13H,2,7-10H2,1H3,(H,23,26)(H2,24,25,27,28)/t12-,18+/s2
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Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM194644
PNG
(US9206139, 3)
Show SMILES FC(F)(F)c1ccc(C[C@@H](C2CC2)C(=O)NC[C@]2(NC(=O)NC2=O)C2CC2)cc1 |r|
Show InChI InChI=1/C20H22F3N3O3/c21-20(22,23)14-5-1-11(2-6-14)9-15(12-3-4-12)16(27)24-10-19(13-7-8-13)17(28)25-18(29)26-19/h1-2,5-6,12-13,15H,3-4,7-10H2,(H,24,27)(H2,25,26,28,29)/t15-,19-/s2
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Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM194639
PNG
(US9206139, 2)
Show SMILES CC[C@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
Show InChI InChI=1/C19H22F3N3O3/c1-2-12(9-11-3-5-14(6-4-11)19(20,21)22)15(26)23-10-18(13-7-8-13)16(27)24-17(28)25-18/h3-6,12-13H,2,7-10H2,1H3,(H,23,26)(H2,24,25,27,28)/t12-,18+/s2
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Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase (2 and 3)


(Homo sapiens (Human))
BDBM50168737
PNG
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM194646
PNG
(US9206139, 5)
Show SMILES CC(C)(Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
Show InChI InChI=1/C19H22F3N3O3/c1-17(2,9-11-3-5-13(6-4-11)19(20,21)22)14(26)23-10-18(12-7-8-12)15(27)24-16(28)25-18/h3-6,12H,7-10H2,1-2H3,(H,23,26)(H2,24,25,27,28)/t18-/s2
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Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50238241
PNG
(CHEMBL4102193)
Show SMILES FC(F)(F)c1ccc(CCC(=O)NC[C@]2(NC(=O)NC2=O)C2CC2)cc1 |r|
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Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase 12


(Homo sapiens (Human))
BDBM50238241
PNG
(CHEMBL4102193)
Show SMILES FC(F)(F)c1ccc(CCC(=O)NC[C@]2(NC(=O)NC2=O)C2CC2)cc1 |r|
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Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50238241
PNG
(CHEMBL4102193)
Show SMILES FC(F)(F)c1ccc(CCC(=O)NC[C@]2(NC(=O)NC2=O)C2CC2)cc1 |r|
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Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase 2/9


(Homo sapiens (Human))
BDBM50168737
PNG
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM194646
PNG
(US9206139, 5)
Show SMILES CC(C)(Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
Show InChI InChI=1/C19H22F3N3O3/c1-17(2,9-11-3-5-13(6-4-11)19(20,21)22)14(26)23-10-18(12-7-8-12)15(27)24-16(28)25-18/h3-6,12H,7-10H2,1-2H3,(H,23,26)(H2,24,25,27,28)/t18-/s2
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Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase 12


(Homo sapiens (Human))
BDBM50238242
PNG
(CHEMBL4094455)
Show SMILES C[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Affinity towards cytoplasmic Thymidine kinase relative ot TdR; expressed as KM (TdR)/Ki


J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM194645
PNG
(US9206139, 4)
Show SMILES CC(C)[C@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
Show InChI InChI=1/C20H24F3N3O3/c1-11(2)15(9-12-3-5-14(6-4-12)20(21,22)23)16(27)24-10-19(13-7-8-13)17(28)25-18(29)26-19/h3-6,11,13,15H,7-10H2,1-2H3,(H,24,27)(H2,25,26,28,29)/t15-,19-/s2
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Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase 12


(Homo sapiens (Human))
BDBM50238243
PNG
(CHEMBL4097165)
Show SMILES FC(F)(F)c1ccc2oc(cc2c1)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
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n/an/a 9n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase 12


(Homo sapiens (Human))
BDBM194638
PNG
(US9206139, 1)
Show SMILES C[C@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
Show InChI InChI=1/C18H20F3N3O3/c1-10(8-11-2-4-13(5-3-11)18(19,20)21)14(25)22-9-17(12-6-7-12)15(26)23-16(27)24-17/h2-5,10,12H,6-9H2,1H3,(H,22,25)(H2,23,24,26,27)/t10-,17+/s2
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Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50238242
PNG
(CHEMBL4094455)
Show SMILES C[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
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n/an/a 12n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50238242
PNG
(CHEMBL4094455)
Show SMILES C[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
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n/an/a 13n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Competitive-noncompetitive inhibition against rat mitochondrial thymidine kinase


J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM194645
PNG
(US9206139, 4)
Show SMILES CC(C)[C@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
Show InChI InChI=1/C20H24F3N3O3/c1-11(2)15(9-12-3-5-14(6-4-12)20(21,22)23)16(27)24-10-19(13-7-8-13)17(28)25-18(29)26-19/h3-6,11,13,15H,7-10H2,1-2H3,(H,24,27)(H2,25,26,28,29)/t15-,19-/s2
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n/an/a 14n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM194638
PNG
(US9206139, 1)
Show SMILES C[C@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
Show InChI InChI=1/C18H20F3N3O3/c1-10(8-11-2-4-13(5-3-11)18(19,20)21)14(25)22-9-17(12-6-7-12)15(26)23-16(27)24-17/h2-5,10,12H,6-9H2,1H3,(H,22,25)(H2,23,24,26,27)/t10-,17+/s2
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n/an/a 15n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM194644
PNG
(US9206139, 3)
Show SMILES FC(F)(F)c1ccc(C[C@@H](C2CC2)C(=O)NC[C@]2(NC(=O)NC2=O)C2CC2)cc1 |r|
Show InChI InChI=1/C20H22F3N3O3/c21-20(22,23)14-5-1-11(2-6-14)9-15(12-3-4-12)16(27)24-10-19(13-7-8-13)17(28)25-18(29)26-19/h1-2,5-6,12-13,15H,3-4,7-10H2,(H,24,27)(H2,25,26,28,29)/t15-,19-/s2
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n/an/a 18n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against S-adenosyl-L-methionine decarboxylase using liver from rat in presence of 1 mM putrescine


J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50168737
PNG
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM194639
PNG
(US9206139, 2)
Show SMILES CC[C@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
Show InChI InChI=1/C19H22F3N3O3/c1-2-12(9-11-3-5-14(6-4-11)19(20,21)22)15(26)23-10-18(13-7-8-13)16(27)24-17(28)25-18/h3-6,12-13H,2,7-10H2,1H3,(H,23,26)(H2,24,25,27,28)/t12-,18+/s2
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n/an/a 20n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase 12


(Homo sapiens (Human))
BDBM194639
PNG
(US9206139, 2)
Show SMILES CC[C@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
Show InChI InChI=1/C19H22F3N3O3/c1-2-12(9-11-3-5-14(6-4-11)19(20,21)22)15(26)23-10-18(13-7-8-13)16(27)24-17(28)25-18/h3-6,12-13H,2,7-10H2,1H3,(H,23,26)(H2,24,25,27,28)/t12-,18+/s2
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n/an/a 26n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Competitive inhibition against rat cytoplasmic Thymidine kinase


J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50238241
PNG
(CHEMBL4102193)
Show SMILES FC(F)(F)c1ccc(CCC(=O)NC[C@]2(NC(=O)NC2=O)C2CC2)cc1 |r|
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n/an/a 52n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM194646
PNG
(US9206139, 5)
Show SMILES CC(C)(Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
Show InChI InChI=1/C19H22F3N3O3/c1-17(2,9-11-3-5-13(6-4-11)19(20,21)22)14(26)23-10-18(12-7-8-12)15(27)24-16(28)25-18/h3-6,12H,7-10H2,1-2H3,(H,23,26)(H2,24,25,27,28)/t18-/s2
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n/an/a 64n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase 12


(Homo sapiens (Human))
BDBM50033809
PNG
(CHEMBL3358151)
Show SMILES C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O |r|
Show InChI InChI=1/C13H14ClN3O4/c1-13(11(19)16-12(20)17-13)7-15-10(18)6-21-9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3,(H,15,18)(H2,16,17,19,20)/t13-/s2
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n/an/a 70n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase 12


(Homo sapiens (Human))
BDBM194646
PNG
(US9206139, 5)
Show SMILES CC(C)(Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
Show InChI InChI=1/C19H22F3N3O3/c1-17(2,9-11-3-5-13(6-4-11)19(20,21)22)14(26)23-10-18(12-7-8-12)15(27)24-16(28)25-18/h3-6,12H,7-10H2,1-2H3,(H,23,26)(H2,24,25,27,28)/t18-/s2
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n/an/a 71n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Competitive inhibition against rat cytoplasmic Thymidine kinase


J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50238242
PNG
(CHEMBL4094455)
Show SMILES C[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
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n/an/a 140n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM194645
PNG
(US9206139, 4)
Show SMILES CC(C)[C@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
Show InChI InChI=1/C20H24F3N3O3/c1-11(2)15(9-12-3-5-14(6-4-12)20(21,22)23)16(27)24-10-19(13-7-8-13)17(28)25-18(29)26-19/h3-6,11,13,15H,7-10H2,1-2H3,(H,24,27)(H2,25,26,28,29)/t15-,19-/s2
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n/an/a 150n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase 14


(Homo sapiens (Human))
BDBM50168737
PNG
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against S-adenosyl-L-methionine decarboxylase using liver from rat in presence of 1 mM putrescine


J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase 12


(Homo sapiens (Human))
BDBM194644
PNG
(US9206139, 3)
Show SMILES FC(F)(F)c1ccc(C[C@@H](C2CC2)C(=O)NC[C@]2(NC(=O)NC2=O)C2CC2)cc1 |r|
Show InChI InChI=1/C20H22F3N3O3/c21-20(22,23)14-5-1-11(2-6-14)9-15(12-3-4-12)16(27)24-10-19(13-7-8-13)17(28)25-18(29)26-19/h1-2,5-6,12-13,15H,3-4,7-10H2,(H,24,27)(H2,25,26,28,29)/t15-,19-/s2
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n/an/a 270n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase 2/9


(Homo sapiens (Human))
BDBM50238242
PNG
(CHEMBL4094455)
Show SMILES C[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
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n/an/a 280n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase 2/9


(Homo sapiens (Human))
BDBM50238241
PNG
(CHEMBL4102193)
Show SMILES FC(F)(F)c1ccc(CCC(=O)NC[C@]2(NC(=O)NC2=O)C2CC2)cc1 |r|
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n/an/a 310n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50238241
PNG
(CHEMBL4102193)
Show SMILES FC(F)(F)c1ccc(CCC(=O)NC[C@]2(NC(=O)NC2=O)C2CC2)cc1 |r|
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n/an/a 320n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM50238242
PNG
(CHEMBL4094455)
Show SMILES C[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
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n/an/a 340n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase (2 and 3)


(Homo sapiens (Human))
BDBM50238241
PNG
(CHEMBL4102193)
Show SMILES FC(F)(F)c1ccc(CCC(=O)NC[C@]2(NC(=O)NC2=O)C2CC2)cc1 |r|
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n/an/a 660n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase (1 and 13)


(Homo sapiens (Human))
BDBM194638
PNG
(US9206139, 1)
Show SMILES C[C@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
Show InChI InChI=1/C18H20F3N3O3/c1-10(8-11-2-4-13(5-3-11)18(19,20)21)14(25)22-9-17(12-6-7-12)15(26)23-16(27)24-17/h2-5,10,12H,6-9H2,1H3,(H,22,25)(H2,23,24,26,27)/t10-,17+/s2
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n/an/a 1.10E+3n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase 14


(Homo sapiens (Human))
BDBM50238242
PNG
(CHEMBL4094455)
Show SMILES C[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
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n/an/a 1.60E+3n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase 2/9


(Homo sapiens (Human))
BDBM194638
PNG
(US9206139, 1)
Show SMILES C[C@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
Show InChI InChI=1/C18H20F3N3O3/c1-10(8-11-2-4-13(5-3-11)18(19,20)21)14(25)22-9-17(12-6-7-12)15(26)23-16(27)24-17/h2-5,10,12H,6-9H2,1H3,(H,22,25)(H2,23,24,26,27)/t10-,17+/s2
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n/an/a 1.80E+3n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase (2 and 3)


(Homo sapiens (Human))
BDBM50238242
PNG
(CHEMBL4094455)
Show SMILES C[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
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n/an/a 2.00E+3n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase (2 and 3)


(Homo sapiens (Human))
BDBM194638
PNG
(US9206139, 1)
Show SMILES C[C@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
Show InChI InChI=1/C18H20F3N3O3/c1-10(8-11-2-4-13(5-3-11)18(19,20)21)14(25)22-9-17(12-6-7-12)15(26)23-16(27)24-17/h2-5,10,12H,6-9H2,1H3,(H,22,25)(H2,23,24,26,27)/t10-,17+/s2
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n/an/a 2.80E+3n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase 2/9


(Homo sapiens (Human))
BDBM194639
PNG
(US9206139, 2)
Show SMILES CC[C@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
Show InChI InChI=1/C19H22F3N3O3/c1-2-12(9-11-3-5-14(6-4-11)19(20,21)22)15(26)23-10-18(13-7-8-13)16(27)24-17(28)25-18/h3-6,12-13H,2,7-10H2,1H3,(H,23,26)(H2,24,25,27,28)/t12-,18+/s2
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n/an/a 3.00E+3n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Non competitive binding inhibition constant(Ki) of rat adenylate kinase (AK III) isozymes was determined


J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase 14


(Homo sapiens (Human))
BDBM50238241
PNG
(CHEMBL4102193)
Show SMILES FC(F)(F)c1ccc(CCC(=O)NC[C@]2(NC(=O)NC2=O)C2CC2)cc1 |r|
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n/an/a 3.40E+3n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
Matrix metalloproteinase 12


(Homo sapiens (Human))
BDBM194645
PNG
(US9206139, 4)
Show SMILES CC(C)[C@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1 |r|
Show InChI InChI=1/C20H24F3N3O3/c1-11(2)15(9-12-3-5-14(6-4-12)20(21,22)23)16(27)24-10-19(13-7-8-13)17(28)25-18(29)26-19/h3-6,11,13,15H,7-10H2,1-2H3,(H,24,27)(H2,25,26,28,29)/t15-,19-/s2
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n/an/a 3.40E+3n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 60: 5933-5939 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00650
More data for this
Ligand-Target Pair
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