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Compile Data Set for Download or QSAR

Found 99 hits with Last Name = 'acharya' and Initial = 'ra'   
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
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 0.900n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of MMP-13 using 5-FAM-TPGPLGL[Dap- (DNP)]ARRK(5-TAMRA)-amide as substrate after 45 mins


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
ADAM17


(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 1.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using Mca-PLAQAV-Dpa-RSSSR-NH2 as substrate preincubated 15 mins measured every 30 sec for 30 mins


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM36462
PNG
(3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC(C)C(C)(C)C)n2)c1
Show InChI InChI=1S/C26H42N8O2/c1-16-10-11-20(22(35)34-36-6)13-21(16)30-25-32-23(28-15-19-9-7-8-18(12-19)14-27)31-24(33-25)29-17(2)26(3,4)5/h10-11,13,17-19H,7-9,12,14-15,27H2,1-6H3,(H,34,35)(H3,28,29,30,31,32,33)
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n/an/a<2n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM36463
PNG
(3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC3CCCCC3)n2)c1
Show InChI InChI=1S/C26H40N8O2/c1-17-11-12-20(23(35)34-36-2)14-22(17)30-26-32-24(28-16-19-8-6-7-18(13-19)15-27)31-25(33-26)29-21-9-4-3-5-10-21/h11-12,14,18-19,21H,3-10,13,15-16,27H2,1-2H3,(H,34,35)(H3,28,29,30,31,32,33)
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n/an/a<2n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
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 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
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 6.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM36464
PNG
(3-(4-(3,3-Dimethylbutan-2-ylamino)-6-(3-methylbenz...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCc3cccc(C)c3)nc(NC(C)C(C)(C)C)n2)c1
Show InChI InChI=1S/C26H35N7O2/c1-16-9-8-10-19(13-16)15-27-23-30-24(28-18(3)26(4,5)6)32-25(31-23)29-21-14-20(12-11-17(21)2)22(34)33-35-7/h8-14,18H,15H2,1-7H3,(H,33,34)(H3,27,28,29,30,31,32)
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n/an/a 15n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50156750
PNG
(CHEMBL376506 | DEL-A, 5 | N-methoxy-4-methyl-3-(4-...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(nc(n2)N2CCNCC2)N(C)CC(C)(C)C)c1
Show InChI InChI=1S/C22H34N8O2/c1-15-7-8-16(18(31)28-32-6)13-17(15)24-19-25-20(29(5)14-22(2,3)4)27-21(26-19)30-11-9-23-10-12-30/h7-8,13,23H,9-12,14H2,1-6H3,(H,28,31)(H,24,25,26,27)
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n/an/a 18n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395679
PNG
(CHEMBL2164121)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCCC=C)nc(NCc2csc(n2)-c2cccs2)n1
Show InChI InChI=1S/C29H36N8O2S3/c1-3-5-15-30-27-34-28(31-18-22-20-41-26(33-22)25-10-7-17-40-25)36-29(35-27)37-16-6-9-23(37)19-32-42(38,39)24-13-11-21(8-4-2)12-14-24/h3,7,10-14,17,20,23,32H,1,4-6,8-9,15-16,18-19H2,2H3,(H2,30,31,34,35,36)/t23-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395675
PNG
(CHEMBL2164094)
Show SMILES CCCNc1nc(NCc2cn(C)cn2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(CCC)cc1
Show InChI InChI=1S/C25H37N9O2S/c1-4-7-19-9-11-22(12-10-19)37(35,36)29-16-21-8-6-14-34(21)25-31-23(26-13-5-2)30-24(32-25)27-15-20-17-33(3)18-28-20/h9-12,17-18,21,29H,4-8,13-16H2,1-3H3,(H2,26,27,30,31,32)/t21-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395678
PNG
(CHEMBL2164122)
Show SMILES C=CCCNc1nc(NCc2csc(n2)-c2cccs2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C30H32N8O2S3/c1-2-3-14-31-28-35-29(32-18-23-20-42-27(34-23)26-11-7-16-41-26)37-30(36-28)38-15-6-10-24(38)19-33-43(39,40)25-13-12-21-8-4-5-9-22(21)17-25/h2,4-5,7-9,11-13,16-17,20,24,33H,1,3,6,10,14-15,18-19H2,(H2,31,32,35,36,37)/t24-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395693
PNG
(CHEMBL2163735)
Show SMILES COc1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCCC=C)nc(NCc2csc(n2)-c2ccccc2)n1
Show InChI InChI=1S/C29H34N8O3S2/c1-3-4-16-30-27-34-28(31-18-22-20-41-26(33-22)21-9-6-5-7-10-21)36-29(35-27)37-17-8-11-23(37)19-32-42(38,39)25-14-12-24(40-2)13-15-25/h3,5-7,9-10,12-15,20,23,32H,1,4,8,11,16-19H2,2H3,(H2,30,31,34,35,36)/t23-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395720
PNG
(CHEMBL2164107)
Show SMILES CCCNc1nc(NCc2csc(n2)-c2ccccc2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(CCC)cc1
Show InChI InChI=1S/C30H38N8O2S2/c1-3-9-22-13-15-26(16-14-22)42(39,40)33-20-25-12-8-18-38(25)30-36-28(31-17-4-2)35-29(37-30)32-19-24-21-41-27(34-24)23-10-6-5-7-11-23/h5-7,10-11,13-16,21,25,33H,3-4,8-9,12,17-20H2,1-2H3,(H2,31,32,35,36,37)/t25-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395680
PNG
(CHEMBL2164120)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCCC=C)nc(NCc2csc(n2)-c2cccs2)n1
Show InChI InChI=1S/C27H29F3N8O2S3/c1-2-3-12-31-24-35-25(32-15-19-17-42-23(34-19)22-7-5-14-41-22)37-26(36-24)38-13-4-6-20(38)16-33-43(39,40)21-10-8-18(9-11-21)27(28,29)30/h2,5,7-11,14,17,20,33H,1,3-4,6,12-13,15-16H2,(H2,31,32,35,36,37)/t20-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395712
PNG
(CHEMBL2164117)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCCC=C)nc(NCc2csc(n2)-c2ccccc2)n1
Show InChI InChI=1S/C29H31F3N8O2S2/c1-2-3-15-33-26-37-27(34-17-22-19-43-25(36-22)20-8-5-4-6-9-20)39-28(38-26)40-16-7-10-23(40)18-35-44(41,42)24-13-11-21(12-14-24)29(30,31)32/h2,4-6,8-9,11-14,19,23,35H,1,3,7,10,15-18H2,(H2,33,34,37,38,39)/t23-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395677
PNG
(CHEMBL2164111)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCc2csc(n2)-c2ccccc2)nc(NC2CC2)n1
Show InChI InChI=1S/C30H36N8O2S2/c1-2-7-21-11-15-26(16-12-21)42(39,40)32-19-25-10-6-17-38(25)30-36-28(35-29(37-30)34-23-13-14-23)31-18-24-20-41-27(33-24)22-8-4-3-5-9-22/h3-5,8-9,11-12,15-16,20,23,25,32H,2,6-7,10,13-14,17-19H2,1H3,(H2,31,34,35,36,37)/t25-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
ADAMTS1


(Homo sapiens)
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 79n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-1 using FAM (5-carbosyfluorescein)-AE*LQGRPISIAK substrate after 2 hrs


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395676
PNG
(CHEMBL2164113)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCCC#N)nc(NCc2csc(n2)-c2ccccc2)n1
Show InChI InChI=1S/C30H35N9O2S2/c1-2-8-22-12-14-26(15-13-22)43(40,41)34-20-25-11-6-18-39(25)30-37-28(32-17-7-16-31)36-29(38-30)33-19-24-21-42-27(35-24)23-9-4-3-5-10-23/h3-5,9-10,12-15,21,25,34H,2,6-8,11,17-20H2,1H3,(H2,32,33,36,37,38)/t25-/m1/s1
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n/an/a 90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395724
PNG
(CHEMBL2164103)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCC2CC2)nc(NCc2csc(n2)-c2cccs2)n1
Show InChI InChI=1S/C27H29F3N8O2S3/c28-27(29,30)18-7-9-21(10-8-18)43(39,40)33-15-20-3-1-11-38(20)26-36-24(31-13-17-5-6-17)35-25(37-26)32-14-19-16-42-23(34-19)22-4-2-12-41-22/h2,4,7-10,12,16-17,20,33H,1,3,5-6,11,13-15H2,(H2,31,32,35,36,37)/t20-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395718
PNG
(CHEMBL2164109)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCC(C)C)nc(NCc2csc(n2)-c2ccccc2)n1
Show InChI InChI=1S/C31H40N8O2S2/c1-4-9-23-13-15-27(16-14-23)43(40,41)34-20-26-12-8-17-39(26)31-37-29(32-18-22(2)3)36-30(38-31)33-19-25-21-42-28(35-25)24-10-6-5-7-11-24/h5-7,10-11,13-16,21-22,26,34H,4,8-9,12,17-20H2,1-3H3,(H2,32,33,36,37,38)/t26-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395714
PNG
(CHEMBL2164115)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCCOC)nc(NCc2csc(n2)-c2ccccc2)n1
Show InChI InChI=1S/C30H38N8O3S2/c1-3-8-22-12-14-26(15-13-22)43(39,40)33-20-25-11-7-17-38(25)30-36-28(31-16-18-41-2)35-29(37-30)32-19-24-21-42-27(34-24)23-9-5-4-6-10-23/h4-6,9-10,12-15,21,25,33H,3,7-8,11,16-20H2,1-2H3,(H2,31,32,35,36,37)/t25-/m1/s1
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n/an/a 210n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395692
PNG
(CHEMBL2163736)
Show SMILES C=CCCNc1nc(NCc2csc(n2)-c2ccccc2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H32N8O2S2/c1-2-3-16-29-26-33-27(30-18-22-20-39-25(32-22)21-11-6-4-7-12-21)35-28(34-26)36-17-10-13-23(36)19-31-40(37,38)24-14-8-5-9-15-24/h2,4-9,11-12,14-15,20,23,31H,1,3,10,13,16-19H2,(H2,29,30,33,34,35)/t23-/m1/s1
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n/an/a 230n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395725
PNG
(CHEMBL2164449)
Show SMILES CCCCNc1nc(NCc2csc(n2)-c2cccs2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H31F3N8O2S3/c1-2-3-12-31-24-35-25(32-15-19-17-42-23(34-19)22-7-5-14-41-22)37-26(36-24)38-13-4-6-20(38)16-33-43(39,40)21-10-8-18(9-11-21)27(28,29)30/h5,7-11,14,17,20,33H,2-4,6,12-13,15-16H2,1H3,(H2,31,32,35,36,37)/t20-/m1/s1
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n/an/a 240n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395715
PNG
(CHEMBL2164114)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCCO)nc(NCc2csc(n2)-c2ccccc2)n1
Show InChI InChI=1S/C29H36N8O3S2/c1-2-7-21-11-13-25(14-12-21)42(39,40)32-19-24-10-6-16-37(24)29-35-27(30-15-17-38)34-28(36-29)31-18-23-20-41-26(33-23)22-8-4-3-5-9-22/h3-5,8-9,11-14,20,24,32,38H,2,6-7,10,15-19H2,1H3,(H2,30,31,34,35,36)/t24-/m1/s1
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n/an/a 260n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM36470
PNG
(2-(4-(3,4-Dimethoxyphenylamino)-6-(quinolin-6-ylam...)
Show SMILES COc1ccc(Nc2nc(NC(Cc3c[nH]c4ncccc34)C(N)=O)nc(Nc3ccc4ncccc4c3)n2)cc1OC
Show InChI InChI=1S/C30H28N10O3/c1-42-24-10-8-20(15-25(24)43-2)36-29-38-28(35-19-7-9-22-17(13-19)5-3-11-32-22)39-30(40-29)37-23(26(31)41)14-18-16-34-27-21(18)6-4-12-33-27/h3-13,15-16,23H,14H2,1-2H3,(H2,31,41)(H,33,34)(H3,35,36,37,38,39,40)
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n/an/a 270n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs) which are covalent attachment of encoding double stranded DNA to small-molecule created using a combination...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(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 310n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of MMP-1


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395723
PNG
(CHEMBL2164104)
Show SMILES CNc1nc(NCc2csc(n2)-c2cccs2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C24H25F3N8O2S3/c1-28-21-32-22(29-12-16-14-39-20(31-16)19-5-3-11-38-19)34-23(33-21)35-10-2-4-17(35)13-30-40(36,37)18-8-6-15(7-9-18)24(25,26)27/h3,5-9,11,14,17,30H,2,4,10,12-13H2,1H3,(H2,28,29,32,33,34)/t17-/m1/s1
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n/an/a 390n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395704
PNG
(CHEMBL2164092)
Show SMILES CCCCNc1nc(NCc2cccc(C)n2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(CCC)cc1
Show InChI InChI=1S/C28H40N8O2S/c1-4-6-17-29-26-33-27(30-19-23-11-7-10-21(3)32-23)35-28(34-26)36-18-8-12-24(36)20-31-39(37,38)25-15-13-22(9-5-2)14-16-25/h7,10-11,13-16,24,31H,4-6,8-9,12,17-20H2,1-3H3,(H2,29,30,33,34,35)/t24-/m1/s1
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n/an/a 410n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395709
PNG
(CHEMBL2164087)
Show SMILES Cc1nc(CNc2nc(NCCC=C)nc(n2)N2CCC[C@@H]2CNS(=O)(=O)c2ccc(cc2)C(F)(F)F)cs1
Show InChI InChI=1S/C24H29F3N8O2S2/c1-3-4-11-28-21-32-22(29-13-18-15-38-16(2)31-18)34-23(33-21)35-12-5-6-19(35)14-30-39(36,37)20-9-7-17(8-10-20)24(25,26)27/h3,7-10,15,19,30H,1,4-6,11-14H2,2H3,(H2,28,29,32,33,34)/t19-/m1/s1
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n/an/a 430n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395690
PNG
(CHEMBL2163738)
Show SMILES CCCCNc1nc(NCc2csc(n2)-c2cccs2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H31ClN8O2S3/c1-2-3-12-28-24-32-25(29-15-19-17-39-23(31-19)22-7-5-14-38-22)34-26(33-24)35-13-4-6-20(35)16-30-40(36,37)21-10-8-18(27)9-11-21/h5,7-11,14,17,20,30H,2-4,6,12-13,15-16H2,1H3,(H2,28,29,32,33,34)/t20-/m1/s1
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n/an/a 460n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395689
PNG
(CHEMBL2164078)
Show SMILES CCCCNc1nc(NCc2csc(n2)-c2cccs2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C26H31ClN8O2S3/c1-2-3-11-28-24-32-25(29-15-19-17-39-23(31-19)22-10-6-13-38-22)34-26(33-24)35-12-5-8-20(35)16-30-40(36,37)21-9-4-7-18(27)14-21/h4,6-7,9-10,13-14,17,20,30H,2-3,5,8,11-12,15-16H2,1H3,(H2,28,29,32,33,34)/t20-/m1/s1
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n/an/a 700n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395688
PNG
(CHEMBL2164079)
Show SMILES CCCCNc1nc(NCc2csc(n2)-c2cccs2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(C)c(C)c1
Show InChI InChI=1S/C28H36N8O2S3/c1-4-5-12-29-26-33-27(30-16-21-18-40-25(32-21)24-9-7-14-39-24)35-28(34-26)36-13-6-8-22(36)17-31-41(37,38)23-11-10-19(2)20(3)15-23/h7,9-11,14-15,18,22,31H,4-6,8,12-13,16-17H2,1-3H3,(H2,29,30,33,34,35)/t22-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395708
PNG
(CHEMBL2164088)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCCC=C)nc(NCc2ccccc2)n1
Show InChI InChI=1S/C26H30F3N7O2S/c1-2-3-15-30-23-33-24(31-17-19-8-5-4-6-9-19)35-25(34-23)36-16-7-10-21(36)18-32-39(37,38)22-13-11-20(12-14-22)26(27,28)29/h2,4-6,8-9,11-14,21,32H,1,3,7,10,15-18H2,(H2,30,31,33,34,35)/t21-/m1/s1
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n/an/a 870n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395707
PNG
(CHEMBL2164089)
Show SMILES CCCCNc1nc(NCc2ccsc2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(CCC)cc1
Show InChI InChI=1S/C26H37N7O2S2/c1-3-5-14-27-24-30-25(28-17-21-13-16-36-19-21)32-26(31-24)33-15-6-8-22(33)18-29-37(34,35)23-11-9-20(7-4-2)10-12-23/h9-13,16,19,22,29H,3-8,14-15,17-18H2,1-2H3,(H2,27,28,30,31,32)/t22-/m1/s1
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n/an/a 1.17E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM36466
PNG
(DEL-A, 7 | N2-(2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)et...)
Show SMILES CCCCN(C)c1nc(NCCc2c[nH]c3ncccc23)nc(NCCc2ccccc2OC)n1
Show InChI InChI=1S/C26H34N8O/c1-4-5-17-34(2)26-32-24(28-15-12-19-9-6-7-11-22(19)35-3)31-25(33-26)29-16-13-20-18-30-23-21(20)10-8-14-27-23/h6-11,14,18H,4-5,12-13,15-17H2,1-3H3,(H,27,30)(H2,28,29,31,32,33)
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n/an/a 1.20E+3n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs) which are covalent attachment of encoding double stranded DNA to small-molecule created using a combination...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50395676
PNG
(CHEMBL2164113)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCCC#N)nc(NCc2csc(n2)-c2ccccc2)n1
Show InChI InChI=1S/C30H35N9O2S2/c1-2-8-22-12-14-26(15-13-22)43(40,41)34-20-25-11-6-18-39(25)30-37-28(32-17-7-16-31)36-29(38-30)33-19-24-21-42-27(35-24)23-9-4-3-5-10-23/h3-5,9-10,12-15,21,25,34H,2,6-8,11,17-20H2,1H3,(H2,32,33,36,37,38)/t25-/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395687
PNG
(CHEMBL2164080)
Show SMILES CCCCNc1nc(NCc2csc(n2)-c2cccs2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C32H36N8O2S3/c1-2-3-17-33-30-37-31(34-20-25-22-44-29(36-25)28-12-8-19-43-28)39-32(38-30)40-18-7-11-26(40)21-35-45(41,42)27-15-13-24(14-16-27)23-9-5-4-6-10-23/h4-6,8-10,12-16,19,22,26,35H,2-3,7,11,17-18,20-21H2,1H3,(H2,33,34,37,38,39)/t26-/m1/s1
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n/an/a 1.25E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50395675
PNG
(CHEMBL2164094)
Show SMILES CCCNc1nc(NCc2cn(C)cn2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(CCC)cc1
Show InChI InChI=1S/C25H37N9O2S/c1-4-7-19-9-11-22(12-10-19)37(35,36)29-16-21-8-6-14-34(21)25-31-23(26-13-5-2)30-24(32-25)27-15-20-17-33(3)18-28-20/h9-12,17-18,21,29H,4-8,13-16H2,1-3H3,(H2,26,27,30,31,32)/t21-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50395679
PNG
(CHEMBL2164121)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCCC=C)nc(NCc2csc(n2)-c2cccs2)n1
Show InChI InChI=1S/C29H36N8O2S3/c1-3-5-15-30-27-34-28(31-18-22-20-41-26(33-22)25-10-7-17-40-25)36-29(35-27)37-16-6-9-23(37)19-32-42(38,39)24-13-11-21(8-4-2)12-14-24/h3,7,10-14,17,20,23,32H,1,4-6,8-9,15-16,18-19H2,2H3,(H2,30,31,34,35,36)/t23-/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395683
PNG
(CHEMBL2164084)
Show SMILES CCCCNc1nc(NCc2csc(n2)-c2cccs2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C26H31FN8O2S3/c1-2-3-12-28-24-32-25(29-15-19-17-39-23(31-19)22-7-5-14-38-22)34-26(33-24)35-13-4-6-20(35)16-30-40(36,37)21-10-8-18(27)9-11-21/h5,7-11,14,17,20,30H,2-4,6,12-13,15-16H2,1H3,(H2,28,29,32,33,34)/t20-/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395698
PNG
(CHEMBL2164099)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)NC[C@@H]1CCCN1c1nc(NCCC=C)nc(NCc2csc(n2)-c2ccccc2)n1
Show InChI InChI=1S/C29H31F3N8O2S2/c1-2-3-15-33-26-37-27(34-17-22-19-43-25(36-22)20-8-5-4-6-9-20)39-28(38-26)40-16-7-10-23(40)18-35-44(41,42)24-13-11-21(12-14-24)29(30,31)32/h2,4-6,8-9,11-14,19,23,35H,1,3,7,10,15-18H2,(H2,33,34,37,38,39)/t23-/m0/s1
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n/an/a 1.56E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395682
PNG
(CHEMBL2164085)
Show SMILES CCCCNc1nc(NCc2csc(n2)-c2cccs2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1cccc(O)c1
Show InChI InChI=1S/C26H32N8O3S3/c1-2-3-11-27-24-31-25(28-15-18-17-39-23(30-18)22-10-6-13-38-22)33-26(32-24)34-12-5-7-19(34)16-29-40(36,37)21-9-4-8-20(35)14-21/h4,6,8-10,13-14,17,19,29,35H,2-3,5,7,11-12,15-16H2,1H3,(H2,27,28,31,32,33)/t19-/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395716
PNG
(CHEMBL2164112)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCc2csc(n2)-c2ccccc2)nc(NC2CCCC2)n1
Show InChI InChI=1S/C32H40N8O2S2/c1-2-9-23-15-17-28(18-16-23)44(41,42)34-21-27-14-8-19-40(27)32-38-30(37-31(39-32)36-25-12-6-7-13-25)33-20-26-22-43-29(35-26)24-10-4-3-5-11-24/h3-5,10-11,15-18,22,25,27,34H,2,6-9,12-14,19-21H2,1H3,(H2,33,36,37,38,39)/t27-/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395685
PNG
(CHEMBL2164082)
Show SMILES CCCCNc1nc(NCc2csc(n2)-c2cccs2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C27H31N9O2S3/c1-2-3-12-29-25-33-26(30-16-20-18-40-24(32-20)23-7-5-14-39-23)35-27(34-25)36-13-4-6-21(36)17-31-41(37,38)22-10-8-19(15-28)9-11-22/h5,7-11,14,18,21,31H,2-4,6,12-13,16-17H2,1H3,(H2,29,30,33,34,35)/t21-/m1/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50395680
PNG
(CHEMBL2164120)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCCC=C)nc(NCc2csc(n2)-c2cccs2)n1
Show InChI InChI=1S/C27H29F3N8O2S3/c1-2-3-12-31-24-35-25(32-15-19-17-42-23(34-19)22-7-5-14-41-22)37-26(36-24)38-13-4-6-20(38)16-33-43(39,40)21-10-8-18(9-11-21)27(28,29)30/h2,5,7-11,14,17,20,33H,1,3-4,6,12-13,15-16H2,(H2,31,32,35,36,37)/t20-/m1/s1
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n/an/a 1.87E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM36469
PNG
(DEL-A, 10 | N2-(3,4-Dimethoxyphenyl)-N4-(2-fluorop...)
Show SMILES COc1cc(Nc2nc(NCCc3ccccc3F)nc(Nc3ccc4ncccc4c3)n2)ccc1C
Show InChI InChI=1S/C28H26FN7O/c1-18-9-10-22(17-25(18)37-2)33-28-35-26(31-15-13-19-6-3-4-8-23(19)29)34-27(36-28)32-21-11-12-24-20(16-21)7-5-14-30-24/h3-12,14,16-17H,13,15H2,1-2H3,(H3,31,32,33,34,35,36)
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n/an/a 2.10E+3n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs) which are covalent attachment of encoding double stranded DNA to small-molecule created using a combination...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395713
PNG
(CHEMBL2164116)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCC2CCOCC2)nc(NCc2csc(n2)-c2ccccc2)n1
Show InChI InChI=1S/C33H42N8O3S2/c1-2-7-24-11-13-29(14-12-24)46(42,43)36-22-28-10-6-17-41(28)33-39-31(34-20-25-15-18-44-19-16-25)38-32(40-33)35-21-27-23-45-30(37-27)26-8-4-3-5-9-26/h3-5,8-9,11-14,23,25,28,36H,2,6-7,10,15-22H2,1H3,(H2,34,35,38,39,40)/t28-/m1/s1
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n/an/a 2.14E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395681
PNG
(CHEMBL2164086)
Show SMILES CCCCNc1nc(NCc2csc(n2)-c2cccs2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(O)cc1
Show InChI InChI=1S/C26H32N8O3S3/c1-2-3-12-27-24-31-25(28-15-18-17-39-23(30-18)22-7-5-14-38-22)33-26(32-24)34-13-4-6-19(34)16-29-40(36,37)21-10-8-20(35)9-11-21/h5,7-11,14,17,19,29,35H,2-4,6,12-13,15-16H2,1H3,(H2,27,28,31,32,33)/t19-/m1/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50395721
PNG
(CHEMBL2164106)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1ncnc(NCc2csc(n2)-c2cccs2)n1
Show InChI InChI=1S/C23H22F3N7O2S3/c24-23(25,26)15-5-7-18(8-6-15)38(34,35)30-12-17-3-1-9-33(17)22-29-14-28-21(32-22)27-11-16-13-37-20(31-16)19-4-2-10-36-19/h2,4-8,10,13-14,17,30H,1,3,9,11-12H2,(H,27,28,29,32)/t17-/m1/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM36468
PNG
(2-(4-(2-Methoxyphenethylamino)-6-(quinolin-6-ylami...)
Show SMILES COc1ccccc1CCNc1nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)nc(Nc2ccc3ncccc3c2)n1
Show InChI InChI=1S/C31H30N10O2/c1-43-26-9-3-2-6-19(26)12-15-35-29-39-30(37-22-10-11-24-20(16-22)7-4-13-33-24)41-31(40-29)38-25(27(32)42)17-21-18-36-28-23(21)8-5-14-34-28/h2-11,13-14,16,18,25H,12,15,17H2,1H3,(H2,32,42)(H,34,36)(H3,35,37,38,39,40,41)
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n/an/a 3.70E+3n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs) which are covalent attachment of encoding double stranded DNA to small-molecule created using a combination...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
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