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PubMed code 19095454

Compile data set for download or QSAR
Found 63 hits of Enzyme Inhibition Constant Data   
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
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50131385
PNG
((2R,3R,4R,5S)-3,4,5-Trihydroxy-1-(4-phenoxy-benzen...)
Show SMILES ONC(=O)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C18H20N2O8S/c21-14-10-20(15(18(24)19-25)17(23)16(14)22)29(26,27)13-8-6-12(7-9-13)28-11-4-2-1-3-5-11/h1-9,14-17,21-23,25H,10H2,(H,19,24)/t14-,15+,16+,17+/m0/s1
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PubMed
0.0610n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP9


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50131385
PNG
((2R,3R,4R,5S)-3,4,5-Trihydroxy-1-(4-phenoxy-benzen...)
Show SMILES ONC(=O)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C18H20N2O8S/c21-14-10-20(15(18(24)19-25)17(23)16(14)22)29(26,27)13-8-6-12(7-9-13)28-11-4-2-1-3-5-11/h1-9,14-17,21-23,25H,10H2,(H,19,24)/t14-,15+,16+,17+/m0/s1
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2.30n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM11548
PNG
(CHEMBL100570 | N-hydroxy-2-[(4-methoxy-1,1-bipheny...)
Show SMILES COc1ccc(cc1)-c1ccc(CN2C(CCS2(=O)=O)C(=O)NO)cc1
Show InChI InChI=1S/C18H20N2O5S/c1-25-16-8-6-15(7-9-16)14-4-2-13(3-5-14)12-20-17(18(21)19-22)10-11-26(20,23)24/h2-9,17,22H,10-12H2,1H3,(H,19,21)
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3.80n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Sus scrofa (pig))
BDBM50247674
PNG
(2-[7-(3,5-Dimethoxy-benzyloxy)-1,1-dioxo-1,3,4,5-t...)
Show SMILES COc1cc(COc2ccc3c(NCCN(C(CCCCNS(C)(=O)=O)C(=O)NO)S3(=O)=O)c2)cc(OC)c1
Show InChI InChI=1S/C24H34N4O9S2/c1-35-19-12-17(13-20(14-19)36-2)16-37-18-7-8-23-21(15-18)25-10-11-28(39(23,33)34)22(24(29)27-30)6-4-5-9-26-38(3,31)32/h7-8,12-15,22,25-26,30H,4-6,9-11,16H2,1-3H3,(H,27,29)
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5n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM11548
PNG
(CHEMBL100570 | N-hydroxy-2-[(4-methoxy-1,1-bipheny...)
Show SMILES COc1ccc(cc1)-c1ccc(CN2C(CCS2(=O)=O)C(=O)NO)cc1
Show InChI InChI=1S/C18H20N2O5S/c1-25-16-8-6-15(7-9-16)14-4-2-13(3-5-14)12-20-17(18(21)19-22)10-11-26(20,23)24/h2-9,17,22H,10-12H2,1H3,(H,19,21)
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46.7n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP9


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM11548
PNG
(CHEMBL100570 | N-hydroxy-2-[(4-methoxy-1,1-bipheny...)
Show SMILES COc1ccc(cc1)-c1ccc(CN2C(CCS2(=O)=O)C(=O)NO)cc1
Show InChI InChI=1S/C18H20N2O5S/c1-25-16-8-6-15(7-9-16)14-4-2-13(3-5-14)12-20-17(18(21)19-22)10-11-26(20,23)24/h2-9,17,22H,10-12H2,1H3,(H,19,21)
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55n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50195927
PNG
(CHEMBL391851 | N-(5-methyl-2,4,6-trioxo-hexahydrop...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)NC2(C)C(=O)NC(=O)NC2=O)c2ccccc2n1
Show InChI InChI=1S/C23H20N4O5/c1-13-11-15(17-5-3-4-6-18(17)24-13)12-32-16-9-7-14(8-10-16)19(28)27-23(2)20(29)25-22(31)26-21(23)30/h3-11H,12H2,1-2H3,(H,27,28)(H2,25,26,29,30,31)
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n/an/a 0.0260n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50247788
PNG
((2R,3S)-N1-((S)-3-(4-guanidinophenyl)-1-(methylami...)
Show SMILES [#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(cc1)\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#6@H](-[#6]-[#6]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#8] |r|
Show InChI InChI=1S/C28H40N6O4/c1-18(2)16-23(22(26(36)34-38)11-7-10-19-8-5-4-6-9-19)25(35)33-24(27(37)31-3)17-20-12-14-21(15-13-20)32-28(29)30/h4-6,8-9,12-15,18,22-24,38H,7,10-11,16-17H2,1-3H3,(H,31,37)(H,33,35)(H,34,36)(H4,29,30,32)/t22-,23+,24-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50229322
PNG
((3S,4S)-N-hydroxy-4-(4-((2-methylquinolin-4-yl)met...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2CN(CC#C)C[C@@H]2C(=O)NO)c2ccccc2n1 |r|
Show InChI InChI=1S/C26H26N4O4/c1-3-12-30-14-22(26(32)29-33)24(15-30)28-25(31)18-8-10-20(11-9-18)34-16-19-13-17(2)27-23-7-5-4-6-21(19)23/h1,4-11,13,22,24,33H,12,14-16H2,2H3,(H,28,31)(H,29,32)/t22-,24+/m0/s1
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n/an/a 0.140n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50247606
PNG
((R)-2-((R)-3-amino-3-(4-((2-methylquinolin-4-yl)me...)
Show SMILES CC(C)C[C@@H](N1CC[C@](N)(C1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO |r|
Show InChI InChI=1S/C27H32N4O4/c1-17(2)14-24(25(32)30-34)31-13-12-27(28,26(31)33)20-8-10-21(11-9-20)35-16-19-15-18(3)29-23-7-5-4-6-22(19)23/h4-11,15,17,24,34H,12-14,16,28H2,1-3H3,(H,30,32)/t24-,27-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50247605
PNG
((R)-N-hydroxy-2-(3-methyl-1-(4-((2-methylquinolin-...)
Show SMILES Cc1cc(COc2ccc(cc2)N2CC[C@](C)(CC(=O)NO)C2=O)c2ccccc2n1 |r|
Show InChI InChI=1S/C24H25N3O4/c1-16-13-17(20-5-3-4-6-21(20)25-16)15-31-19-9-7-18(8-10-19)27-12-11-24(2,23(27)29)14-22(28)26-30/h3-10,13,30H,11-12,14-15H2,1-2H3,(H,26,28)/t24-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50167485
PNG
(5-Methyl-5-[4-(2-methyl-quinolin-4-ylmethoxy)-phen...)
Show SMILES Cc1cc(COc2ccc(cc2)C2(C)C(=O)NC(=O)NC2=O)c2ccccc2n1
Show InChI InChI=1S/C22H19N3O4/c1-13-11-14(17-5-3-4-6-18(17)23-13)12-29-16-9-7-15(8-10-16)22(2)19(26)24-21(28)25-20(22)27/h3-11H,12H2,1-2H3,(H2,24,25,26,27,28)
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n/an/a 1n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Sus scrofa (pig))
BDBM50247718
PNG
(CHEMBL461801 | N-(3-(hydroxyamino)-3-oxopropyl)-4-...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)NCCC(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C21H21N3O4/c1-14-12-16(18-4-2-3-5-19(18)23-14)13-28-17-8-6-15(7-9-17)21(26)22-11-10-20(25)24-27/h2-9,12,27H,10-11,13H2,1H3,(H,22,26)(H,24,25)
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n/an/a 1n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50152901
PNG
(1-Methyl-2-[4-(2-methyl-quinolin-4-ylmethoxy)-benz...)
Show SMILES CN1CCC(C1CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO
Show InChI InChI=1S/C24H27N3O5S/c1-16-13-17(20-5-3-4-6-22(20)25-16)14-32-18-7-9-19(10-8-18)33(30,31)15-23-21(24(28)26-29)11-12-27(23)2/h3-10,13,21,23,29H,11-12,14-15H2,1-2H3,(H,26,28)
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n/an/a 1n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM26526
PNG
((2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylqui...)
Show SMILES C[C@@H](N1CC[C@](C)(C1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO |r|
Show InChI InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Disintegrin and metalloproteinase domain-containing protein 17


(Sus scrofa (pig))
BDBM50183725
PNG
(CHEMBL206254 | N-(4-(2-(hydroxyamino)-2-oxoethyl)-...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)NC2(CC(=O)NO)CCN(CC2)S(C)(=O)=O)c2ccccc2n1
Show InChI InChI=1S/C26H30N4O6S/c1-18-15-20(22-5-3-4-6-23(22)27-18)17-36-21-9-7-19(8-10-21)25(32)28-26(16-24(31)29-33)11-13-30(14-12-26)37(2,34)35/h3-10,15,33H,11-14,16-17H2,1-2H3,(H,28,32)(H,29,31)
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n/an/a 1n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50247896
PNG
((2S,3R)-4-acetyl-N-(allyloxy)-3-methyl-1-(4-(4-met...)
Show SMILES C[C@@H]1[C@H](N(CCN1C(C)=O)S(=O)(=O)c1ccc(OCc2ccc(C)cc2)cc1)C(=O)NOCC=C |r|
Show InChI InChI=1S/C25H31N3O6S/c1-5-16-34-26-25(30)24-19(3)27(20(4)29)14-15-28(24)35(31,32)23-12-10-22(11-13-23)33-17-21-8-6-18(2)7-9-21/h5-13,19,24H,1,14-17H2,2-4H3,(H,26,30)/t19-,24+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM23500
PNG
(4-({[4-(but-2-yn-1-yloxy)benzene]sulfonyl}methyl)-...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)S(=O)(=O)C(C)C)C(=O)NO
Show InChI InChI=1S/C20H28N2O7S2/c1-4-5-14-29-17-6-8-18(9-7-17)30(25,26)15-20(19(23)21-24)10-12-22(13-11-20)31(27,28)16(2)3/h6-9,16,24H,10-15H2,1-3H3,(H,21,23)
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n/an/a 1.5n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Sus scrofa (pig))
BDBM50183739
PNG
(CHEMBL208051 | N-hydroxy-4-((4-((2-methylquinolin-...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)NCC2(CCN(CC2)S(C)(=O)=O)C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C26H30N4O6S/c1-18-15-20(22-5-3-4-6-23(22)28-18)16-36-21-9-7-19(8-10-21)24(31)27-17-26(25(32)29-33)11-13-30(14-12-26)37(2,34)35/h3-10,15,33H,11-14,16-17H2,1-2H3,(H,27,31)(H,29,32)
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n/an/a 1.90n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50120689
PNG
((R)-2-((S)-3-(4-(3,5-bis(trifluoromethyl)benzyloxy...)
Show SMILES C[C@@H](N1CC[C@](C)(C1=O)c1ccc(OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1)C(=O)NO |r|
Show InChI InChI=1S/C23H22F6N2O4/c1-13(19(32)30-34)31-8-7-21(2,20(31)33)15-3-5-18(6-4-15)35-12-14-9-16(22(24,25)26)11-17(10-14)23(27,28)29/h3-6,9-11,13,34H,7-8,12H2,1-2H3,(H,30,32)/t13-,21+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50146476
PNG
(CHEMBL99995 | N-Hydroxy-N-{1-(4-hydroxyimino-cyclo...)
Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)CC(C=C2CCC(CC2)N=O)N(O)C=O)c2ccccc2n1 |(15.21,-2.83,;13.88,-2.06,;13.87,-.52,;12.54,.23,;12.53,1.77,;13.84,2.56,;15.19,1.79,;15.19,.26,;16.53,-.5,;17.86,.27,;17.85,1.82,;16.5,2.58,;19.19,-.49,;18.44,-1.83,;19.96,.86,;20.52,-1.26,;21.87,-.52,;21.87,1,;23.18,1.81,;24.55,1.09,;25.86,1.91,;25.81,3.45,;24.44,4.17,;23.13,3.35,;27.11,4.26,;28.47,3.54,;23.19,-1.34,;24.55,-.59,;23.15,-2.87,;24.45,-3.69,;11.21,-.54,;9.87,.23,;8.55,-.54,;8.54,-2.08,;9.88,-2.85,;11.21,-2.08,;12.54,-2.85,)|
Show InChI InChI=1S/C27H29N3O6S/c1-19-14-21(26-4-2-3-5-27(26)28-19)16-36-24-10-12-25(13-11-24)37(34,35)17-23(30(33)18-31)15-20-6-8-22(29-32)9-7-20/h2-5,10-15,18,22-23,33H,6-9,16-17H2,1H3/b20-15-
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n/an/a 2n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50247896
PNG
((2S,3R)-4-acetyl-N-(allyloxy)-3-methyl-1-(4-(4-met...)
Show SMILES C[C@@H]1[C@H](N(CCN1C(C)=O)S(=O)(=O)c1ccc(OCc2ccc(C)cc2)cc1)C(=O)NOCC=C |r|
Show InChI InChI=1S/C25H31N3O6S/c1-5-16-34-26-25(30)24-19(3)27(20(4)29)14-15-28(24)35(31,32)23-12-10-22(11-13-23)33-17-21-8-6-18(2)7-9-21/h5-13,19,24H,1,14-17H2,2-4H3,(H,26,30)/t19-,24+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50247804
PNG
((2S,3R)-2-cinnamyl-N-hydroxy-3-(2-isobutyl-2-(meth...)
Show SMILES CC(C)C[C@H]([C@H](CC=Cc1ccccc1)C(=O)NO)C(=O)NN(CC(C)C)S(C)(=O)=O |r,w:7.6|
Show InChI InChI=1S/C22H35N3O5S/c1-16(2)14-20(21(26)23-25(15-17(3)4)31(5,29)30)19(22(27)24-28)13-9-12-18-10-7-6-8-11-18/h6-12,16-17,19-20,28H,13-15H2,1-5H3,(H,23,26)(H,24,27)/t19-,20+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50177315
PNG
(2-[4-(2-Methyl-quinolin-4-ylmethoxy)-phenyl]-1,1-d...)
Show SMILES Cc1cc(COc2ccc(cc2)N2C(CCCS2(=O)=O)C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C22H23N3O5S/c1-15-13-16(19-5-2-3-6-20(19)23-15)14-30-18-10-8-17(9-11-18)25-21(22(26)24-27)7-4-12-31(25,28)29/h2-3,5-6,8-11,13,21,27H,4,7,12,14H2,1H3,(H,24,26)
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n/an/a 3.70n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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n/an/a 3.80n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50156712
PNG
((S)-2-[(R)-4-but-2-ynyloxyphenylsulfinyl)octanoic ...)
Show SMILES CCCCCCC(C(=O)NO)S(=O)c1ccc(OCC#CC)cc1
Show InChI InChI=1S/C18H25NO4S/c1-3-5-7-8-9-17(18(20)19-21)24(22)16-12-10-15(11-13-16)23-14-6-4-2/h10-13,17,21H,3,5,7-9,14H2,1-2H3,(H,19,20)
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n/an/a 4n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50120696
PNG
((R)-2-((S)-3-(4-(benzyloxy)phenyl)-3-methyl-2-oxop...)
Show SMILES C[C@@H](N1CC[C@](C)(C1=O)c1ccc(OCc2ccccc2)cc1)C(=O)NO |r|
Show InChI InChI=1S/C21H24N2O4/c1-15(19(24)22-26)23-13-12-21(2,20(23)25)17-8-10-18(11-9-17)27-14-16-6-4-3-5-7-16/h3-11,15,26H,12-14H2,1-2H3,(H,22,24)/t15-,21+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50126605
PNG
(4-[(4-Methoxy-benzenesulfonyl)-pyridin-3-ylmethyl-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)c1c(cnc2c(cccc12)-c1ccccc1)C(=O)NO
Show InChI InChI=1S/C29H24N4O5S/c1-38-22-12-14-23(15-13-22)39(36,37)33(19-20-7-6-16-30-17-20)28-25-11-5-10-24(21-8-3-2-4-9-21)27(25)31-18-26(28)29(34)32-35/h2-18,35H,19H2,1H3,(H,32,34)
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n/an/a 4n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50247806
PNG
((2R,5R,6S)-6-(N-hydroxyformamido)-N-(3H-1,3-thiazo...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)C[C@@H](CCCN\C(N)=N\[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |r|
Show InChI InChI=1S/C21H36N7O6S/c1-4-6-17(27(32)13-29)16(11-14(2)3)18(30)12-15(19(31)25-21-24-9-10-35-21)7-5-8-23-20(22)26-28(33)34/h9-10,13-17,24,32H,4-8,11-12H2,1-3H3,(H,25,31)(H3,22,23,26)/t15-,16-,17+/m1/s1
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n/an/a 4.30n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE by cell free assay


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50247788
PNG
((2R,3S)-N1-((S)-3-(4-guanidinophenyl)-1-(methylami...)
Show SMILES [#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(cc1)\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#6@H](-[#6]-[#6]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#8] |r|
Show InChI InChI=1S/C28H40N6O4/c1-18(2)16-23(22(26(36)34-38)11-7-10-19-8-5-4-6-9-19)25(35)33-24(27(37)31-3)17-20-12-14-21(15-13-20)32-28(29)30/h4-6,8-9,12-15,18,22-24,38H,7,10-11,16-17H2,1-3H3,(H,31,37)(H,33,35)(H,34,36)(H4,29,30,32)/t22-,23+,24-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP1


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50247704
PNG
(3-(5-(hexa-2,4-dienylidene)-2-oxo-5,6-dihydro-2H-p...)
Show SMILES C\C=C\C=C\C=C1/COC(=O)C(CCC(=O)NO)=C1 |c:17|
Show InChI InChI=1S/C14H17NO4/c1-2-3-4-5-6-11-9-12(14(17)19-10-11)7-8-13(16)15-18/h2-6,9,18H,7-8,10H2,1H3,(H,15,16)/b3-2+,5-4+,11-6-
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n/an/a 6n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50126601
PNG
(4-(4-(but-2-ynyloxy)-N-methylphenylsulfonamido)-N-...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N(C)c1c(cnc2onc(C)c12)C(=O)NO
Show InChI InChI=1S/C19H18N4O6S/c1-4-5-10-28-13-6-8-14(9-7-13)30(26,27)23(3)17-15(18(24)21-25)11-20-19-16(17)12(2)22-29-19/h6-9,11,25H,10H2,1-3H3,(H,21,24)
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n/an/a 6n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50136259
PNG
((2S,3S)-1-Methyl-piperidine-2,3-dicarboxylic acid ...)
Show SMILES CN1CCC[C@@H]([C@H]1C(=O)Nc1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO |r|
Show InChI InChI=1S/C25H28N4O4/c1-16-14-17(20-6-3-4-8-22(20)26-16)15-33-19-11-9-18(10-12-19)27-25(31)23-21(24(30)28-32)7-5-13-29(23)2/h3-4,6,8-12,14,21,23,32H,5,7,13,15H2,1-2H3,(H,27,31)(H,28,30)/t21-,23-/m0/s1
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n/an/a 6.20n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP1


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50247607
PNG
((1S,2S)-N1-hydroxy-N2-(4-((2-methylquinolin-4-ylox...)
Show SMILES Cc1cc(OCc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 |r|
Show InChI InChI=1S/C25H27N3O4/c1-16-14-23(21-8-4-5-9-22(21)26-16)32-15-17-10-12-18(13-11-17)27-24(29)19-6-2-3-7-20(19)25(30)28-31/h4-5,8-14,19-20,31H,2-3,6-7,15H2,1H3,(H,27,29)(H,28,30)/t19-,20-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 8.40n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))
BDBM50126613
PNG
(4-[(4-Methoxy-benzenesulfonyl)-pyridin-3-ylmethyl-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)c1c(cnc2onc(C)c12)C(=O)NO
Show InChI InChI=1S/C21H19N5O6S/c1-13-18-19(17(20(27)24-28)11-23-21(18)32-25-13)26(12-14-4-3-9-22-10-14)33(29,30)16-7-5-15(31-2)6-8-16/h3-11,28H,12H2,1-2H3,(H,24,27)
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n/an/a 10n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50111695
PNG
(5-Bromo-N-hydroxy-2-[(4-methoxy-benzenesulfonyl)-m...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C)c1c(C)cc(Br)cc1C(=O)NO
Show InChI InChI=1S/C16H17BrN2O5S/c1-10-8-11(17)9-14(16(20)18-21)15(10)19(2)25(22,23)13-6-4-12(24-3)5-7-13/h4-9,21H,1-3H3,(H,18,20)
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n/an/a 11n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50150246
PNG
(1-Acetyl-4-(4-but-2-ynyloxy-benzenesulfonyl)-8-hyd...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1Cc2ccc(CO)cc2N(CC1C(=O)NO)C(C)=O
Show InChI InChI=1S/C23H25N3O7S/c1-3-4-11-33-19-7-9-20(10-8-19)34(31,32)26-13-18-6-5-17(15-27)12-21(18)25(16(2)28)14-22(26)23(29)24-30/h5-10,12,22,27,30H,11,13-15H2,1-2H3,(H,24,29)
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n/an/a 12n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50126615
PNG
(4-(4-(but-2-ynyloxy)-N-methylphenylsulfonamido)-N-...)
Show SMILES COc1cccc2c(N(C)S(=O)(=O)c3ccc(OCC#CC)cc3)c(cnc12)C(=O)NO
Show InChI InChI=1S/C22H21N3O6S/c1-4-5-13-31-15-9-11-16(12-10-15)32(28,29)25(2)21-17-7-6-8-19(30-3)20(17)23-14-18(21)22(26)24-27/h6-12,14,27H,13H2,1-3H3,(H,24,26)
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n/an/a 17n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50150246
PNG
(1-Acetyl-4-(4-but-2-ynyloxy-benzenesulfonyl)-8-hyd...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1Cc2ccc(CO)cc2N(CC1C(=O)NO)C(C)=O
Show InChI InChI=1S/C23H25N3O7S/c1-3-4-11-33-19-7-9-20(10-8-19)34(31,32)26-13-18-6-5-17(15-27)12-21(18)25(16(2)28)14-22(26)23(29)24-30/h5-10,12,22,27,30H,11,13-15H2,1-2H3,(H,24,29)
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n/an/a 20n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50247704
PNG
(3-(5-(hexa-2,4-dienylidene)-2-oxo-5,6-dihydro-2H-p...)
Show SMILES C\C=C\C=C\C=C1/COC(=O)C(CCC(=O)NO)=C1 |c:17|
Show InChI InChI=1S/C14H17NO4/c1-2-3-4-5-6-11-9-12(14(17)19-10-11)7-8-13(16)15-18/h2-6,9,18H,7-8,10H2,1H3,(H,15,16)/b3-2+,5-4+,11-6-
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n/an/a 23n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP9


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50247821
PNG
(6-bromo-2-(4-(but-2-ynyloxy)-N-methylphenylsulfona...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N(C)c1c(ccc(Br)c1C(=O)NO)N1CCN(C)CC1
Show InChI InChI=1S/C23H27BrN4O5S/c1-4-5-16-33-17-6-8-18(9-7-17)34(31,32)27(3)22-20(28-14-12-26(2)13-15-28)11-10-19(24)21(22)23(29)25-30/h6-11,30H,12-16H2,1-3H3,(H,25,29)
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n/an/a 25n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50247704
PNG
(3-(5-(hexa-2,4-dienylidene)-2-oxo-5,6-dihydro-2H-p...)
Show SMILES C\C=C\C=C\C=C1/COC(=O)C(CCC(=O)NO)=C1 |c:17|
Show InChI InChI=1S/C14H17NO4/c1-2-3-4-5-6-11-9-12(14(17)19-10-11)7-8-13(16)15-18/h2-6,9,18H,7-8,10H2,1H3,(H,15,16)/b3-2+,5-4+,11-6-
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n/an/a 28n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50111695
PNG
(5-Bromo-N-hydroxy-2-[(4-methoxy-benzenesulfonyl)-m...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C)c1c(C)cc(Br)cc1C(=O)NO
Show InChI InChI=1S/C16H17BrN2O5S/c1-10-8-11(17)9-14(16(20)18-21)15(10)19(2)25(22,23)13-6-4-12(24-3)5-7-13/h4-9,21H,1-3H3,(H,18,20)
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n/an/a 32n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50247805
PNG
((2R,3S)-3-(N-hydroxyformamido)-2-isobutyl-4-methyl...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](C(C)C)N(O)C=O)C(=O)Nc1ccccn1 |r|
Show InChI InChI=1S/C22H36N4O4/c1-7-16(6)19(22(29)24-18-10-8-9-11-23-18)25-21(28)17(12-14(2)3)20(15(4)5)26(30)13-27/h8-11,13-17,19-20,30H,7,12H2,1-6H3,(H,25,28)(H,23,24,29)/t16-,17+,19-,20-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE by cell free assay


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50183784
PNG
((2S,3R)-N1-((S)-3,3-dimethyl-1-(methylamino)-1-oxo...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@@H]([C@H](CO)C(=O)NO)c1ccc(OC)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C19H29N3O6/c1-19(2,3)15(18(26)20-4)21-17(25)14(13(10-23)16(24)22-27)11-6-8-12(28-5)9-7-11/h6-9,13-15,23,27H,10H2,1-5H3,(H,20,26)(H,21,25)(H,22,24)/t13-,14+,15+/m0/s1
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n/an/a 56n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE in human PBMC


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50129021
PNG
(CHEMBL291361 | ethyl N-(S)-1-(hydroxyamino)-4-meth...)
Show SMILES CCOP(=O)(N[C@@H](CC(C)C)C(=O)NO)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C15H25N2O5P/c1-5-22-23(20,13-8-6-12(21-4)7-9-13)17-14(10-11(2)3)15(18)16-19/h6-9,11,14,19H,5,10H2,1-4H3,(H,16,18)(H,17,20)/t14-,23?/m0/s1
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n/an/a 76n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Sus scrofa (pig))
BDBM50167486
PNG
(5-(4-Methyl-piperazin-1-yl)-5-[4-(2-methyl-quinoli...)
Show SMILES CN1CCN(CC1)C1(C(=O)NC(=O)NC1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
Show InChI InChI=1S/C26H27N5O4/c1-17-15-18(21-5-3-4-6-22(21)27-17)16-35-20-9-7-19(8-10-20)26(31-13-11-30(2)12-14-31)23(32)28-25(34)29-24(26)33/h3-10,15H,11-14,16H2,1-2H3,(H2,28,29,32,33,34)
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n/an/a 91n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50111695
PNG
(5-Bromo-N-hydroxy-2-[(4-methoxy-benzenesulfonyl)-m...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C)c1c(C)cc(Br)cc1C(=O)NO
Show InChI InChI=1S/C16H17BrN2O5S/c1-10-8-11(17)9-14(16(20)18-21)15(10)19(2)25(22,23)13-6-4-12(24-3)5-7-13/h4-9,21H,1-3H3,(H,18,20)
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n/an/a 114n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP1


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50126605
PNG
(4-[(4-Methoxy-benzenesulfonyl)-pyridin-3-ylmethyl-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)c1c(cnc2c(cccc12)-c1ccccc1)C(=O)NO
Show InChI InChI=1S/C29H24N4O5S/c1-38-22-12-14-23(15-13-22)39(36,37)33(19-20-7-6-16-30-17-20)28-25-11-5-10-24(21-8-3-2-4-9-21)27(25)31-18-26(28)29(34)32-35/h2-18,35H,19H2,1H3,(H,32,34)
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n/an/a 120n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50240611
PNG
((2S,3R)-N1-((S)-3,3-dimethyl-1-(methylamino)-1-oxo...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@@H]([C@H](CO)C(=O)NO)c1ccc(C)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C19H29N3O5/c1-11-6-8-12(9-7-11)14(13(10-23)16(24)22-27)17(25)21-15(18(26)20-5)19(2,3)4/h6-9,13-15,23,27H,10H2,1-5H3,(H,20,26)(H,21,25)(H,22,24)/t13-,14+,15+/m0/s1
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n/an/a 141n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE in human PBMC


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50126613
PNG
(4-[(4-Methoxy-benzenesulfonyl)-pyridin-3-ylmethyl-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)c1c(cnc2onc(C)c12)C(=O)NO
Show InChI InChI=1S/C21H19N5O6S/c1-13-18-19(17(20(27)24-28)11-23-21(18)32-25-13)26(12-14-4-3-9-22-10-14)33(29,30)16-7-5-15(31-2)6-8-16/h3-11,28H,12H2,1-2H3,(H,24,27)
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n/an/a 147n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50120691
PNG
((R)-N-hydroxy-2-((S)-3-methyl-2-oxo-3-(4-phenoxyph...)
Show SMILES C[C@@H](N1CC[C@](C)(C1=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO |r|
Show InChI InChI=1S/C20H22N2O4/c1-14(18(23)21-25)22-13-12-20(2,19(22)24)15-8-10-17(11-9-15)26-16-6-4-3-5-7-16/h3-11,14,25H,12-13H2,1-2H3,(H,21,23)/t14-,20+/m1/s1
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n/an/a 185n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50181008
PNG
((S)-N-hydroxy-4-(4-(4-hydroxybut-2-ynyloxy)phenyls...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCC#CCO)cc1 |r|
Show InChI InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1
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n/an/a 440n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50120686
PNG
((R)-N-hydroxy-2-((S)-3-(4-isobutylphenyl)-3-methyl...)
Show SMILES CC(C)Cc1ccc(cc1)[C@]1(C)CCN([C@H](C)C(=O)NO)C1=O |r|
Show InChI InChI=1S/C18H26N2O3/c1-12(2)11-14-5-7-15(8-6-14)18(4)9-10-20(17(18)22)13(3)16(21)19-23/h5-8,12-13,23H,9-11H2,1-4H3,(H,19,21)/t13-,18+/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM11548
PNG
(CHEMBL100570 | N-hydroxy-2-[(4-methoxy-1,1-bipheny...)
Show SMILES COc1ccc(cc1)-c1ccc(CN2C(CCS2(=O)=O)C(=O)NO)cc1
Show InChI InChI=1S/C18H20N2O5S/c1-25-16-8-6-15(7-9-16)14-4-2-13(3-5-14)12-20-17(18(21)19-22)10-11-26(20,23)24/h2-9,17,22H,10-12H2,1H3,(H,19,21)
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n/an/a>1.00E+3n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50247896
PNG
((2S,3R)-4-acetyl-N-(allyloxy)-3-methyl-1-(4-(4-met...)
Show SMILES C[C@@H]1[C@H](N(CCN1C(C)=O)S(=O)(=O)c1ccc(OCc2ccc(C)cc2)cc1)C(=O)NOCC=C |r|
Show InChI InChI=1S/C25H31N3O6S/c1-5-16-34-26-25(30)24-19(3)27(20(4)29)14-15-28(24)35(31,32)23-12-10-22(11-13-23)33-17-21-8-6-18(2)7-9-21/h5-13,19,24H,1,14-17H2,2-4H3,(H,26,30)/t19-,24+/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP1


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50247572
PNG
((R)-2-((S)-3-(biphenyl-4-yl)-3-methyl-2-oxopyrroli...)
Show SMILES C[C@@H](N1CC[C@](C)(C1=O)c1ccc(cc1)-c1ccccc1)C(=O)NO |r|
Show InChI InChI=1S/C20H22N2O3/c1-14(18(23)21-25)22-13-12-20(2,19(22)24)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,14,25H,12-13H2,1-2H3,(H,21,23)/t14-,20+/m1/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50247895
PNG
((2S,5S)-N,5-dihydroxy-1-(4-(2-iodobenzyloxy)phenyl...)
Show SMILES ONC(=O)[C@@H]1CC[C@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2I)cc1 |r|
Show InChI InChI=1S/C19H21IN2O6S/c20-17-4-2-1-3-13(17)12-28-15-6-8-16(9-7-15)29(26,27)22-11-14(23)5-10-18(22)19(24)21-25/h1-4,6-9,14,18,23,25H,5,10-12H2,(H,21,24)/t14-,18-/m0/s1
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n/an/a 1.10E+5n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%