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Compile Data Set for Download or QSAR

Found 249 hits with Last Name = 'durham' and Initial = 'tb'   
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
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50062937
PNG
(CHEMBL3397908)
Show SMILES OC(=O)\C=C\C(O)=O.CNC(=O)c1ccc2ccn(C3CCN(CCc4c(OC)ccc5C(=O)CC(C)(C)Oc45)CC3)c2c1
Show InChI InChI=1S/C29H35N3O4/c1-29(2)18-25(33)22-7-8-26(35-4)23(27(22)36-29)12-15-31-13-10-21(11-14-31)32-16-9-19-5-6-20(17-24(19)32)28(34)30-3/h5-9,16-17,21H,10-15,18H2,1-4H3,(H,30,34)
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0.0450n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]MPPF from 5HT1A receptor in Sprague-Dawley rat hippocampal membrane fraction incubated for 60 mins by scintillation counting meth...


Bioorg Med Chem Lett 25: 998-1008 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.076
BindingDB Entry DOI: 10.7270/Q28S4RMQ
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50243396
PNG
(CHEMBL1231520)
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6n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL




J Med Chem 60: 9599-9616 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01046
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50103373
PNG
(CHEMBL3398189)
Show SMILES NCCCN(CCCCN(CCCN)C1c2ccccc2CCc2ccccc12)C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C40H50N4/c41-25-11-29-43(39-35-17-5-1-13-31(35)21-22-32-14-2-6-18-36(32)39)27-9-10-28-44(30-12-26-42)40-37-19-7-3-15-33(37)23-24-34-16-4-8-20-38(34)40/h1-8,13-20,39-40H,9-12,21-30,41-42H2
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255n/an/an/an/an/an/an/an/a



Canisius College

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically


Bioorg Med Chem 23: 996-1010 (2015)


BindingDB Entry DOI: 10.7270/Q27P9166
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50103372
PNG
(CHEMBL378650)
Show SMILES NCCCCN(CCCN)C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C22H31N3/c23-14-5-6-16-25(17-7-15-24)22-20-10-3-1-8-18(20)12-13-19-9-2-4-11-21(19)22/h1-4,8-11,22H,5-7,12-17,23-24H2
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4.00E+3n/an/an/an/an/an/an/an/a



Canisius College

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically


Bioorg Med Chem 23: 996-1010 (2015)


BindingDB Entry DOI: 10.7270/Q27P9166
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM77970
PNG
(3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11...)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12
Show InChI InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
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6.50E+3n/an/an/an/an/an/an/an/a



Canisius College

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically


Bioorg Med Chem 23: 996-1010 (2015)


BindingDB Entry DOI: 10.7270/Q27P9166
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50103371
PNG
(CHEMBL3398188)
Show SMILES NCCCN(CCCN)C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C21H29N3/c22-13-5-15-24(16-6-14-23)21-19-9-3-1-7-17(19)11-12-18-8-2-4-10-20(18)21/h1-4,7-10,21H,5-6,11-16,22-23H2
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7.62E+3n/an/an/an/an/an/an/an/a



Canisius College

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically


Bioorg Med Chem 23: 996-1010 (2015)


BindingDB Entry DOI: 10.7270/Q27P9166
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50103370
PNG
(CHEMBL3398187)
Show SMILES NCCN(CCN)C1c2ccccc2CCc2cccnc12
Show InChI InChI=1/C18H24N4/c19-9-12-22(13-10-20)18-16-6-2-1-4-14(16)7-8-15-5-3-11-21-17(15)18/h1-6,11,18H,7-10,12-13,19-20H2
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2.79E+4n/an/an/an/an/an/an/an/a



Canisius College

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically


Bioorg Med Chem 23: 996-1010 (2015)


BindingDB Entry DOI: 10.7270/Q27P9166
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50103369
PNG
(CHEMBL3398186)
Show SMILES CN(C)CCCNC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C20H26N2/c1-22(2)15-7-14-21-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11,20-21H,7,12-15H2,1-2H3
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8.16E+4n/an/an/an/an/an/an/an/a



Canisius College

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically


Bioorg Med Chem 23: 996-1010 (2015)


BindingDB Entry DOI: 10.7270/Q27P9166
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50103368
PNG
(CHEMBL332939)
Show SMILES CN(C)CCNC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H24N2/c1-21(2)14-13-20-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-10,19-20H,11-14H2,1-2H3
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1.36E+5n/an/an/an/an/an/an/an/a



Canisius College

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically


Bioorg Med Chem 23: 996-1010 (2015)


BindingDB Entry DOI: 10.7270/Q27P9166
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50062936
PNG
(CHEMBL3397907)
Show SMILES Cc1nc2ccccc2nc1-c1cc2nc(cc(N([11CH3])C3CCOCC3)n2n1)N1CC[C@@H](F)C1 |r|
Show InChI InChI=1/C25H28FN7O/c1-16-25(28-20-6-4-3-5-19(20)27-16)21-13-23-29-22(32-10-7-17(26)15-32)14-24(33(23)30-21)31(2)18-8-11-34-12-9-18/h3-6,13-14,17-18H,7-12,15H2,1-2H3/t17-/s2
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n/an/a 0.0600n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A


Bioorg Med Chem Lett 25: 998-1008 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.076
BindingDB Entry DOI: 10.7270/Q28S4RMQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50062942
PNG
(CHEMBL3397911)
Show SMILES [H][C@@]12CS[C@H](CCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)N(C)CCCOc3cccc(Nc4ncc(C)c(n4)N(C)c4cccc(NC(=O)C=C)c4)c3)[C@]1([H])NC(=O)N2 |r|
Show InChI InChI=1/C50H72N10O9S/c1-5-43(61)54-37-14-8-16-39(32-37)60(4)48-36(2)34-53-49(58-48)55-38-15-9-17-40(33-38)69-27-13-24-59(3)46(64)21-10-20-45(63)52-23-12-26-67-29-31-68-30-28-66-25-11-22-51-44(62)19-7-6-18-42-47-41(35-70-42)56-50(65)57-47/h5,8-9,14-17,32-34,41-42,47H,1,6-7,10-13,18-31,35H2,2-4H3,(H,51,62)(H,52,63)(H,54,61)(H,53,55,58)(H2,56,57,65)/t41-,42-,47-/s2
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n/an/a 0.5n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin) using ATP and Y5 Sox15 substrate mix incubated for 30 mins by fluorescence based assay


Bioorg Med Chem Lett 25: 998-1008 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.076
BindingDB Entry DOI: 10.7270/Q28S4RMQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50062940
PNG
(CHEMBL3397910)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(n2)N(C)c2cccc(NC(=O)C=C)c2)cc1
Show InChI InChI=1S/C23H24FN5O3/c1-4-21(30)26-17-6-5-7-18(14-17)29(2)22-20(24)15-25-23(28-22)27-16-8-10-19(11-9-16)32-13-12-31-3/h4-11,14-15H,1,12-13H2,2-3H3,(H,26,30)(H,25,27,28)
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n/an/a<0.5n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin) using ATP and Y5 Sox15 substrate mix incubated for 30 mins by fluorescence based assay


Bioorg Med Chem Lett 25: 998-1008 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.076
BindingDB Entry DOI: 10.7270/Q28S4RMQ
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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n/an/a 1n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay


J Med Chem 57: 10476-85 (2014)


Article DOI: 10.1021/jm501522n
BindingDB Entry DOI: 10.7270/Q2K35W85
More data for this
Ligand-Target Pair
Metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Canis lupus familiaris (Dog))
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 1n/an/an/an/a7.525



Eli Lilly and Company

US Patent


Assay Description
The compounds of the present invention can be evaluated by using an aggrecanase ADAMTS-4 and ADAMTS-5 AlphaScreen assay (Miller J. A., et al. Anal. B...


US Patent US9206139 (2015)


BindingDB Entry DOI: 10.7270/Q25X27R0
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 1n/an/an/an/a7.525



Eli Lilly and Company

US Patent


Assay Description
The compounds of the present invention can be evaluated by using an aggrecanase ADAMTS-4 and ADAMTS-5 AlphaScreen assay (Miller J. A., et al. Anal. B...


US Patent US9206139 (2015)


BindingDB Entry DOI: 10.7270/Q25X27R0
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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n/an/a 1n/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))
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<1n/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 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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n/an/a 1n/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))
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))
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
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


Assay Description
Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay


J Med Chem 57: 10476-85 (2014)


Article DOI: 10.1021/jm501522n
BindingDB Entry DOI: 10.7270/Q2K35W85
More data for this
Ligand-Target Pair
Collagenase


(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
Inhibition of human MMP13 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs


J Med Chem 57: 10476-85 (2014)


Article DOI: 10.1021/jm501522n
BindingDB Entry DOI: 10.7270/Q2K35W85
More data for this
Ligand-Target Pair
Metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Canis lupus familiaris (Dog))
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 1n/an/an/an/a7.525



Eli Lilly and Company

US Patent


Assay Description
The compounds of the present invention can be evaluated by using an aggrecanase ADAMTS-4 and ADAMTS-5 AlphaScreen assay (Miller J. A., et al. Anal. B...


US Patent US9206139 (2015)


BindingDB Entry DOI: 10.7270/Q25X27R0
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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n/an/a 2n/an/an/an/a7.525



Eli Lilly and Company

US Patent


Assay Description
The compounds of the present invention can be evaluated by using an aggrecanase ADAMTS-4 and ADAMTS-5 AlphaScreen assay (Miller J. A., et al. Anal. B...


US Patent US9206139 (2015)


BindingDB Entry DOI: 10.7270/Q25X27R0
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))
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 2n/an/an/an/a7.525



Eli Lilly and Company

US Patent


Assay Description
The compounds of the present invention can be evaluated by using an aggrecanase ADAMTS-4 and ADAMTS-5 AlphaScreen assay (Miller J. A., et al. Anal. B...


US Patent US9206139 (2015)


BindingDB Entry DOI: 10.7270/Q25X27R0
More data for this
Ligand-Target Pair
Metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Canis lupus familiaris (Dog))
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 2n/an/an/an/a7.525



Eli Lilly and Company

US Patent


Assay Description
The compounds of the present invention can be evaluated by using an aggrecanase ADAMTS-4 and ADAMTS-5 AlphaScreen assay (Miller J. A., et al. Anal. B...


US Patent US9206139 (2015)


BindingDB Entry DOI: 10.7270/Q25X27R0
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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n/an/a 2n/an/an/an/a7.525



Eli Lilly and Company

US Patent


Assay Description
The compounds of the present invention can be evaluated by using an aggrecanase ADAMTS-4 and ADAMTS-5 AlphaScreen assay (Miller J. A., et al. Anal. B...


US Patent US9206139 (2015)


BindingDB Entry DOI: 10.7270/Q25X27R0
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 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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n/an/a 2n/an/an/an/a7.525



Eli Lilly and Company

US Patent


Assay Description
The compounds of the present invention can be evaluated by using an aggrecanase ADAMTS-4 and ADAMTS-5 AlphaScreen assay (Miller J. A., et al. Anal. B...


US Patent US9206139 (2015)


BindingDB Entry DOI: 10.7270/Q25X27R0
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
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 2n/an/an/an/a7.525



Eli Lilly and Company

US Patent


Assay Description
The compounds of the present invention can be evaluated by using an aggrecanase ADAMTS-4 and ADAMTS-5 AlphaScreen assay (Miller J. A., et al. Anal. B...


US Patent US9206139 (2015)


BindingDB Entry DOI: 10.7270/Q25X27R0
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
Stromelysin-1


(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


Assay Description
Inhibition of human MMP3 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs


J Med Chem 57: 10476-85 (2014)


Article DOI: 10.1021/jm501522n
BindingDB Entry DOI: 10.7270/Q2K35W85
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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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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n/an/a 4n/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))
BDBM50033808
PNG
(CHEMBL3358158)
Show SMILES Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(ccc3o2)C(F)(F)F)NC(=O)NC1=O |r|
Show InChI InChI=1/C18H14F3N5O4/c1-26-5-4-22-14(26)17(15(28)24-16(29)25-17)8-23-13(27)12-7-9-6-10(18(19,20)21)2-3-11(9)30-12/h2-7H,8H2,1H3,(H,23,27)(H2,24,25,28,29)/t17-/s2
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n/an/a 4n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay


J Med Chem 57: 10476-85 (2014)


Article DOI: 10.1021/jm501522n
BindingDB Entry DOI: 10.7270/Q2K35W85
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50033808
PNG
(CHEMBL3358158)
Show SMILES Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(ccc3o2)C(F)(F)F)NC(=O)NC1=O |r|
Show InChI InChI=1/C18H14F3N5O4/c1-26-5-4-22-14(26)17(15(28)24-16(29)25-17)8-23-13(27)12-7-9-6-10(18(19,20)21)2-3-11(9)30-12/h2-7H,8H2,1H3,(H,23,27)(H2,24,25,28,29)/t17-/s2
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n/an/a 4n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay


J Med Chem 57: 10476-85 (2014)


Article DOI: 10.1021/jm501522n
BindingDB Entry DOI: 10.7270/Q2K35W85
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 4n/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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US Patent
n/an/a 4n/an/an/an/a7.525



Eli Lilly and Company

US Patent


Assay Description
The compounds of the present invention can be evaluated by using an aggrecanase ADAMTS-4 and ADAMTS-5 AlphaScreen assay (Miller J. A., et al. Anal. B...


US Patent US9206139 (2015)


BindingDB Entry DOI: 10.7270/Q25X27R0
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50033806
PNG
(CHEMBL3358156)
Show SMILES Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O |r|
Show InChI InChI=1/C17H14ClN5O4/c1-23-5-4-19-14(23)17(15(25)21-16(26)22-17)8-20-13(24)12-7-9-6-10(18)2-3-11(9)27-12/h2-7H,8H2,1H3,(H,20,24)(H2,21,22,25,26)/t17-/s2
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n/an/a 5n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay


J Med Chem 57: 10476-85 (2014)


Article DOI: 10.1021/jm501522n
BindingDB Entry DOI: 10.7270/Q2K35W85
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50243462
PNG
(CHEMBL4083899)
PDB
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n/an/a<5n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL




J Med Chem 60: 9599-9616 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01046
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50243461
PNG
(CHEMBL4075503)
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n/an/a<5n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL




J Med Chem 60: 9599-9616 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01046
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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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
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 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 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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50062938
PNG
(CHEMBL3397909 | N-[(3S)-1-Acryloyl-3-pyrrolidinyl]...)
Show SMILES C[C@H](NCc1cc(N[C@H]2CCN(C2)C(=O)C=C)nc(Nc2nc3cccnc3s2)c1)C(C)(C)C |r|
Show InChI InChI=1/C25H33N7OS/c1-6-22(33)32-11-9-18(15-32)28-20-12-17(14-27-16(2)25(3,4)5)13-21(30-20)31-24-29-19-8-7-10-26-23(19)34-24/h6-8,10,12-13,16,18,27H,1,9,11,14-15H2,2-5H3,(H2,28,29,30,31)/t16-,18-/s2
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n/an/a 5n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human ITK


Bioorg Med Chem Lett 25: 998-1008 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.076
BindingDB Entry DOI: 10.7270/Q28S4RMQ
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50243463
PNG
(CHEMBL4100363)
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n/an/a<5n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL




J Med Chem 60: 9599-9616 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01046
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase


(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


Assay Description
Inhibition of human MMP2 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs


J Med Chem 57: 10476-85 (2014)


Article DOI: 10.1021/jm501522n
BindingDB Entry DOI: 10.7270/Q2K35W85
More data for this
Ligand-Target Pair
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