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Compile Data Set for Download or QSAR

Found 166 hits with Last Name = 'carpenter' and Initial = 'ty'   
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
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
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 |r|
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))
BDBM50395679
PNG
(CHEMBL2164121)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCCC=C)nc(NCc2csc(n2)-c2cccs2)n1 |r|
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))
BDBM50395678
PNG
(CHEMBL2164122)
Show SMILES C=CCCNc1nc(NCc2csc(n2)-c2cccs2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc2ccccc2c1 |r|
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
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50111203
PNG
(CHEMBL3604735)
Show SMILES Cc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C18H14Cl3N3O/c1-9-7-15(10-3-2-4-11(18(22)25)17(10)24-9)23-8-12-13(19)5-6-14(20)16(12)21/h2-7H,8H2,1H3,(H2,22,25)(H,23,24)
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n/an/a 46n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of mouse CD38


J Med Chem 58: 7021-56 (2015)


BindingDB Entry DOI: 10.7270/Q2542QCX
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 |r|
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 |r|
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))
BDBM50395693
PNG
(CHEMBL2163735)
Show SMILES COc1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCCC=C)nc(NCc2csc(n2)-c2ccccc2)n1 |r|
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))
BDBM50395712
PNG
(CHEMBL2164117)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCCC=C)nc(NCc2csc(n2)-c2ccccc2)n1 |r|
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 |r|
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
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50111135
PNG
(CHEMBL3604758)
Show SMILES Cc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c2cc(F)cc(C(N)=O)c2n1
Show InChI InChI=1S/C18H13Cl3FN3O/c1-8-4-15(24-7-12-13(19)2-3-14(20)16(12)21)10-5-9(22)6-11(18(23)26)17(10)25-8/h2-6H,7H2,1H3,(H2,23,26)(H,24,25)
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n/an/a 76n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay


J Med Chem 58: 7021-56 (2015)


BindingDB Entry DOI: 10.7270/Q2542QCX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ADAMTS1


(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 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 |r|
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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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 |r|
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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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
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50111218
PNG
(CHEMBL3604734)
Show SMILES Cc1cc(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C19H15F4N3O/c1-10-8-16(11-4-2-5-12(18(24)27)17(11)26-10)25-9-13-14(19(21,22)23)6-3-7-15(13)20/h2-8H,9H2,1H3,(H2,24,27)(H,25,26)
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n/an/a 115n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of mouse CD38


J Med Chem 58: 7021-56 (2015)


BindingDB Entry DOI: 10.7270/Q2542QCX
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 |r|
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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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
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50111158
PNG
(CHEMBL3604739)
Show SMILES Cc1cc(NCc2c(F)ccc(Cl)c2Cl)c2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C18H14Cl2FN3O/c1-9-7-15(10-3-2-4-11(18(22)25)17(10)24-9)23-8-12-14(21)6-5-13(19)16(12)20/h2-7H,8H2,1H3,(H2,22,25)(H,23,24)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay


J Med Chem 58: 7021-56 (2015)


BindingDB Entry DOI: 10.7270/Q2542QCX
More data for this
Ligand-Target Pair
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50111203
PNG
(CHEMBL3604735)
Show SMILES Cc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C18H14Cl3N3O/c1-9-7-15(10-3-2-4-11(18(22)25)17(10)24-9)23-8-12-13(19)5-6-14(20)16(12)21/h2-7H,8H2,1H3,(H2,22,25)(H,23,24)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay


J Med Chem 58: 7021-56 (2015)


BindingDB Entry DOI: 10.7270/Q2542QCX
More data for this
Ligand-Target Pair
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50111177
PNG
(CHEMBL3604737)
Show SMILES Cc1cc(NCc2c(F)ccc(F)c2Cl)c2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C18H14ClF2N3O/c1-9-7-15(10-3-2-4-11(18(22)25)17(10)24-9)23-8-12-13(20)5-6-14(21)16(12)19/h2-7H,8H2,1H3,(H2,22,25)(H,23,24)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay


J Med Chem 58: 7021-56 (2015)


BindingDB Entry DOI: 10.7270/Q2542QCX
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 |r|
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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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 |r|
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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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 |r|
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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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 |r|
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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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
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50111153
PNG
(CHEMBL3604740)
Show SMILES Cc1cc(NCc2c(F)ccc(C)c2Cl)c2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C19H17ClFN3O/c1-10-6-7-15(21)14(17(10)20)9-23-16-8-11(2)24-18-12(16)4-3-5-13(18)19(22)25/h3-8H,9H2,1-2H3,(H2,22,25)(H,23,24)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay


J Med Chem 58: 7021-56 (2015)


BindingDB Entry DOI: 10.7270/Q2542QCX
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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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 |r|
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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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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50111218
PNG
(CHEMBL3604734)
Show SMILES Cc1cc(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C19H15F4N3O/c1-10-8-16(11-4-2-5-12(18(24)27)17(11)26-10)25-9-13-14(19(21,22)23)6-3-7-15(13)20/h2-8H,9H2,1H3,(H2,24,27)(H,25,26)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 58: 7021-56 (2015)


BindingDB Entry DOI: 10.7270/Q2542QCX
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 |r|
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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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 |r|
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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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 |r|
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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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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50111203
PNG
(CHEMBL3604735)
Show SMILES Cc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C18H14Cl3N3O/c1-9-7-15(10-3-2-4-11(18(22)25)17(10)24-9)23-8-12-13(19)5-6-14(20)16(12)21/h2-7H,8H2,1H3,(H2,22,25)(H,23,24)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 58: 7021-56 (2015)


BindingDB Entry DOI: 10.7270/Q2542QCX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50110915
PNG
(CHEMBL3604701)
Show SMILES Cc1cc(NCc2c(C)cccc2C)c2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C20H21N3O/c1-12-6-4-7-13(2)17(12)11-22-18-10-14(3)23-19-15(18)8-5-9-16(19)20(21)24/h4-10H,11H2,1-3H3,(H2,21,24)(H,22,23)
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n/an/a 501n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 58: 7021-56 (2015)


BindingDB Entry DOI: 10.7270/Q2542QCX
More data for this
Ligand-Target Pair
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50111218
PNG
(CHEMBL3604734)
Show SMILES Cc1cc(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C19H15F4N3O/c1-10-8-16(11-4-2-5-12(18(24)27)17(11)26-10)25-9-13-14(19(21,22)23)6-3-7-15(13)20/h2-8H,9H2,1H3,(H2,24,27)(H,25,26)
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n/an/a 510n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay


J Med Chem 58: 7021-56 (2015)


BindingDB Entry DOI: 10.7270/Q2542QCX
More data for this
Ligand-Target Pair
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50111011
PNG
(CHEMBL3604717)
Show SMILES Cc1cc(NCc2cccc(Cl)c2Cl)c2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C18H15Cl2N3O/c1-10-8-15(22-9-11-4-2-7-14(19)16(11)20)12-5-3-6-13(18(21)24)17(12)23-10/h2-8H,9H2,1H3,(H2,21,24)(H,22,23)
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n/an/a 620n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay


J Med Chem 58: 7021-56 (2015)


BindingDB Entry DOI: 10.7270/Q2542QCX
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 |r|
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 |r|
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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n/an/a 720n/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
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50111263
PNG
(CHEMBL3604732)
Show SMILES Cc1cc(NCc2c(F)cccc2Cl)c2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C18H15ClFN3O/c1-10-8-16(22-9-13-14(19)6-3-7-15(13)20)11-4-2-5-12(18(21)24)17(11)23-10/h2-8H,9H2,1H3,(H2,21,24)(H,22,23)
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n/an/a 780n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay


J Med Chem 58: 7021-56 (2015)


BindingDB Entry DOI: 10.7270/Q2542QCX
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 |r|
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
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50110922
PNG
(CHEMBL3604722)
Show SMILES Cc1cc(NCc2c(Cl)cccc2Cl)c2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C18H15Cl2N3O/c1-10-8-16(22-9-13-14(19)6-3-7-15(13)20)11-4-2-5-12(18(21)24)17(11)23-10/h2-8H,9H2,1H3,(H2,21,24)(H,22,23)
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n/an/a 990n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay


J Med Chem 58: 7021-56 (2015)


BindingDB Entry DOI: 10.7270/Q2542QCX
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 |r|
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
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50111262
PNG
(CHEMBL3604733)
Show SMILES Cc1cc(NCc2c(C)cccc2Cl)c2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C19H18ClN3O/c1-11-5-3-8-16(20)15(11)10-22-17-9-12(2)23-18-13(17)6-4-7-14(18)19(21)24/h3-9H,10H2,1-2H3,(H2,21,24)(H,22,23)
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n/an/a 1.20E+3n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay


J Med Chem 58: 7021-56 (2015)


BindingDB Entry DOI: 10.7270/Q2542QCX
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 |r|
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 |r|
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 |r|
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 |r|
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 |r|
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 |r|
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
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