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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 408.4
BDBM92446
Wt: 374.4
BDBM92447
Wt: 345.3
BDBM120167
Wt: 395.4
BDBM120194
Wt: 288.3
BDBM50037061
Wt: 288.3
BDBM50037075
Wt: 331.4
BDBM50063917
Purchase
Wt: 419.4
BDBM50204392
Wt: 399.4
BDBM50260802
Wt: 347.4
BDBM50365344
Purchase
Wt: 368.4
BDBM50078200
Wt: 356.4
BDBM50078170
Wt: 309.3
BDBM50025159
Wt: 231.1
BDBM50140176
Wt: 420.4
BDBM50204001
Displayed 1 to 15 (of 186 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 217 hits in this display   
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
ADAM17


(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
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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0.400n/an/an/an/an/an/an/an/a



Hokkaido Collaboration Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human tumor necrosis factor-alpha converting enzyme


Bioorg Med Chem Lett 13: 2741-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00531-6
BindingDB Entry DOI: 10.7270/Q2JQ10DK
More data for this
Ligand-Target Pair
ADAM17


(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
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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0.400n/an/an/an/an/an/an/an/a



Hokkaido Collaboration Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TNF-alpha converting enzyme (TACE)


Bioorg Med Chem Lett 13: 2737-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00530-4
BindingDB Entry DOI: 10.7270/Q2PC31SG
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(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
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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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-1.


J Med Chem 44: 2636-60 (2001)


Article DOI: 10.1021/jm010127e
BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Collagenase


(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
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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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-9.


J Med Chem 44: 2636-60 (2001)


Article DOI: 10.1021/jm010127e
BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(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
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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1.10n/an/an/an/an/an/an/an/a



Hokkaido Collaboration Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human matrix metalloproteinase-1


Bioorg Med Chem Lett 13: 2737-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00530-4
BindingDB Entry DOI: 10.7270/Q2PC31SG
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(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
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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1.10n/an/an/an/an/an/an/an/a



Hokkaido Collaboration Center

Curated by ChEMBL


Assay Description
Inhibition of Recombinant human matrix metalloproteinase-1


Bioorg Med Chem Lett 13: 2741-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00531-6
BindingDB Entry DOI: 10.7270/Q2JQ10DK
More data for this
Ligand-Target Pair
Stromelysin-1


(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
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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2.40n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of human MMP-3.


J Med Chem 44: 2636-60 (2001)


Article DOI: 10.1021/jm010127e
BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM92446
PNG
(Inhibitor, 16)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)-c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C22H20N2O4S/c23-21(27)18(10-11-20(25)26)24-22(28)16-8-6-15(7-9-16)19-12-17(13-29-19)14-4-2-1-3-5-14/h1-9,12-13,18H,10-11H2,(H2,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
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2.5 -49.1n/an/an/an/an/a6.825



Commissariat á l'Energie Atomique



Assay Description
Enzyme assay using human matrix metalloproteases or ADAMTS.


J Biol Chem 287: 26647-56 (2012)


Article DOI: 10.1074/jbc.M112.380782
BindingDB Entry DOI: 10.7270/Q2H993SB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM92447
PNG
(Inhibitor, 17)
Show SMILES Cc1ccc(s1)-c1ccc(CCC(=O)N[C@@H](CCC(O)=O)C(N)=O)cc1
Show InChI InChI=1S/C19H22N2O4S/c1-12-2-9-16(26-12)14-6-3-13(4-7-14)5-10-17(22)21-15(19(20)25)8-11-18(23)24/h2-4,6-7,9,15H,5,8,10-11H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/t15-/m0/s1
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3.30 -48.4n/an/an/an/an/a6.825



Commissariat á l'Energie Atomique



Assay Description
Enzyme assay using human matrix metalloproteases or ADAMTS.


J Biol Chem 287: 26647-56 (2012)


Article DOI: 10.1074/jbc.M112.380782
BindingDB Entry DOI: 10.7270/Q2H993SB
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM92447
PNG
(Inhibitor, 17)
Show SMILES Cc1ccc(s1)-c1ccc(CCC(=O)N[C@@H](CCC(O)=O)C(N)=O)cc1
Show InChI InChI=1S/C19H22N2O4S/c1-12-2-9-16(26-12)14-6-3-13(4-7-14)5-10-17(22)21-15(19(20)25)8-11-18(23)24/h2-4,6-7,9,15H,5,8,10-11H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/t15-/m0/s1
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5.30 -47.2n/an/an/an/an/a6.825



Commissariat á l'Energie Atomique



Assay Description
Enzyme assay using human matrix metalloproteases or ADAMTS.


J Biol Chem 287: 26647-56 (2012)


Article DOI: 10.1074/jbc.M112.380782
BindingDB Entry DOI: 10.7270/Q2H993SB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase


(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
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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11n/an/an/an/an/an/an/an/a



Hokkaido Collaboration Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human matrix metalloproteinase-9


Bioorg Med Chem Lett 13: 2737-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00530-4
BindingDB Entry DOI: 10.7270/Q2PC31SG
More data for this
Ligand-Target Pair
Collagenase


(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
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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11n/an/an/an/an/an/an/an/a



Hokkaido Collaboration Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human matrix metalloproteinase-9 (gelatinase B)


Bioorg Med Chem Lett 13: 2741-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00531-6
BindingDB Entry DOI: 10.7270/Q2JQ10DK
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM92447
PNG
(Inhibitor, 17)
Show SMILES Cc1ccc(s1)-c1ccc(CCC(=O)N[C@@H](CCC(O)=O)C(N)=O)cc1
Show InChI InChI=1S/C19H22N2O4S/c1-12-2-9-16(26-12)14-6-3-13(4-7-14)5-10-17(22)21-15(19(20)25)8-11-18(23)24/h2-4,6-7,9,15H,5,8,10-11H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/t15-/m0/s1
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57 -41.3n/an/an/an/an/a6.825



Commissariat á l'Energie Atomique



Assay Description
Enzyme assay using human matrix metalloproteases or ADAMTS.


J Biol Chem 287: 26647-56 (2012)


Article DOI: 10.1074/jbc.M112.380782
BindingDB Entry DOI: 10.7270/Q2H993SB
More data for this
Ligand-Target Pair
Stromelysin-1


(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
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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84n/an/an/an/an/an/an/an/a



Hokkaido Collaboration Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human matrix metalloproteinase-3


Bioorg Med Chem Lett 13: 2741-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00531-6
BindingDB Entry DOI: 10.7270/Q2JQ10DK
More data for this
Ligand-Target Pair
Stromelysin-1


(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
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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84n/an/an/an/an/an/an/an/a



Hokkaido Collaboration Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human matrix metalloproteinase-3


Bioorg Med Chem Lett 13: 2737-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00530-4
BindingDB Entry DOI: 10.7270/Q2PC31SG
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM92447
PNG
(Inhibitor, 17)
Show SMILES Cc1ccc(s1)-c1ccc(CCC(=O)N[C@@H](CCC(O)=O)C(N)=O)cc1
Show InChI InChI=1S/C19H22N2O4S/c1-12-2-9-16(26-12)14-6-3-13(4-7-14)5-10-17(22)21-15(19(20)25)8-11-18(23)24/h2-4,6-7,9,15H,5,8,10-11H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/t15-/m0/s1
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91 -40.2n/an/an/an/an/a6.825



Commissariat á l'Energie Atomique



Assay Description
Enzyme assay using human matrix metalloproteases or ADAMTS.


J Biol Chem 287: 26647-56 (2012)


Article DOI: 10.1074/jbc.M112.380782
BindingDB Entry DOI: 10.7270/Q2H993SB
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM120167
PNG
(US8691753, 15)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1cc(no1)-c1ccccc1
Show InChI InChI=1S/C17H19N3O5/c18-17(24)13(7-9-16(22)23)19-15(21)8-6-12-10-14(20-25-12)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2,(H2,18,24)(H,19,21)(H,22,23)/t13-/m0/s1
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114n/an/an/an/an/an/an/an/a



Commissariat A l'Energie Atomique et Aux Energies Alternatives

US Patent


Assay Description
The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et ...


US Patent US8691753 (2014)


BindingDB Entry DOI: 10.7270/Q28P5Z5Q
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM92446
PNG
(Inhibitor, 16)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)-c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C22H20N2O4S/c23-21(27)18(10-11-20(25)26)24-22(28)16-8-6-15(7-9-16)19-12-17(13-29-19)14-4-2-1-3-5-14/h1-9,12-13,18H,10-11H2,(H2,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
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127 -39.4n/an/an/an/an/a6.825



Commissariat á l'Energie Atomique



Assay Description
Enzyme assay using human matrix metalloproteases or ADAMTS.


J Biol Chem 287: 26647-56 (2012)


Article DOI: 10.1074/jbc.M112.380782
BindingDB Entry DOI: 10.7270/Q2H993SB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50260802
PNG
(CHEMBL496717 | N-hydroxy-2,3-bis(phenylsulfonamido...)
Show SMILES ONC(=O)C(CNS(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C15H17N3O6S2/c19-15(17-20)14(18-26(23,24)13-9-5-2-6-10-13)11-16-25(21,22)12-7-3-1-4-8-12/h1-10,14,16,18,20H,11H2,(H,17,19)
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227n/an/an/an/an/an/an/an/a



North Dakota State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP9


Bioorg Med Chem Lett 18: 3333-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.035
BindingDB Entry DOI: 10.7270/Q2SX6D1R
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C18H21NO4S/c1-18(17(20)19-21,24(2,22)23)13-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)/t18-/m1/s1
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250n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human norepinephrine transporter


J Med Chem 55: 914-23 (2012)


Article DOI: 10.1021/jm2014748
BindingDB Entry DOI: 10.7270/Q2VX0H0W
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM120194
PNG
(US8691753, 43)
Show SMILES CC[C@H](NC(=O)[C@H](CC)NC(=O)CCc1ccc(cc1)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C23H29N3O3/c1-3-19(22(24)28)26-23(29)20(4-2)25-21(27)15-12-16-10-13-18(14-11-16)17-8-6-5-7-9-17/h5-11,13-14,19-20H,3-4,12,15H2,1-2H3,(H2,24,28)(H,25,27)(H,26,29)/t19-,20-/m0/s1
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259n/an/an/an/an/an/an/an/a



Commissariat A l'Energie Atomique et Aux Energies Alternatives

US Patent


Assay Description
The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et ...


US Patent US8691753 (2014)


BindingDB Entry DOI: 10.7270/Q28P5Z5Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase 10


(Homo sapiens (Human))
BDBM92446
PNG
(Inhibitor, 16)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)-c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C22H20N2O4S/c23-21(27)18(10-11-20(25)26)24-22(28)16-8-6-15(7-9-16)19-12-17(13-29-19)14-4-2-1-3-5-14/h1-9,12-13,18H,10-11H2,(H2,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
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299 -37.2n/an/an/an/an/a6.825



Commissariat á l'Energie Atomique



Assay Description
Enzyme assay using human matrix metalloproteases or ADAMTS.


J Biol Chem 287: 26647-56 (2012)


Article DOI: 10.1074/jbc.M112.380782
BindingDB Entry DOI: 10.7270/Q2H993SB
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM120194
PNG
(US8691753, 43)
Show SMILES CC[C@H](NC(=O)[C@H](CC)NC(=O)CCc1ccc(cc1)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C23H29N3O3/c1-3-19(22(24)28)26-23(29)20(4-2)25-21(27)15-12-16-10-13-18(14-11-16)17-8-6-5-7-9-17/h5-11,13-14,19-20H,3-4,12,15H2,1-2H3,(H2,24,28)(H,25,27)(H,26,29)/t19-,20-/m0/s1
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306n/an/an/an/an/an/an/an/a



Commissariat A l'Energie Atomique et Aux Energies Alternatives

US Patent


Assay Description
The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et ...


US Patent US8691753 (2014)


BindingDB Entry DOI: 10.7270/Q28P5Z5Q
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM120194
PNG
(US8691753, 43)
Show SMILES CC[C@H](NC(=O)[C@H](CC)NC(=O)CCc1ccc(cc1)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C23H29N3O3/c1-3-19(22(24)28)26-23(29)20(4-2)25-21(27)15-12-16-10-13-18(14-11-16)17-8-6-5-7-9-17/h5-11,13-14,19-20H,3-4,12,15H2,1-2H3,(H2,24,28)(H,25,27)(H,26,29)/t19-,20-/m0/s1
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319n/an/an/an/an/an/an/an/a



Commissariat A l'Energie Atomique et Aux Energies Alternatives

US Patent


Assay Description
The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et ...


US Patent US8691753 (2014)


BindingDB Entry DOI: 10.7270/Q28P5Z5Q
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM92447
PNG
(Inhibitor, 17)
Show SMILES Cc1ccc(s1)-c1ccc(CCC(=O)N[C@@H](CCC(O)=O)C(N)=O)cc1
Show InChI InChI=1S/C19H22N2O4S/c1-12-2-9-16(26-12)14-6-3-13(4-7-14)5-10-17(22)21-15(19(20)25)8-11-18(23)24/h2-4,6-7,9,15H,5,8,10-11H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/t15-/m0/s1
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338 -36.9n/an/an/an/an/a6.825



Commissariat á l'Energie Atomique



Assay Description
Enzyme assay using human matrix metalloproteases or ADAMTS.


J Biol Chem 287: 26647-56 (2012)


Article DOI: 10.1074/jbc.M112.380782
BindingDB Entry DOI: 10.7270/Q2H993SB
More data for this
Ligand-Target Pair
Matrix metalloproteinase 10


(Homo sapiens (Human))
BDBM50260802
PNG
(CHEMBL496717 | N-hydroxy-2,3-bis(phenylsulfonamido...)
Show SMILES ONC(=O)C(CNS(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C15H17N3O6S2/c19-15(17-20)14(18-26(23,24)13-9-5-2-6-10-13)11-16-25(21,22)12-7-3-1-4-8-12/h1-10,14,16,18,20H,11H2,(H,17,19)
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356n/an/an/an/an/an/an/an/a



North Dakota State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP10


Bioorg Med Chem Lett 18: 3333-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.035
BindingDB Entry DOI: 10.7270/Q2SX6D1R
More data for this
Ligand-Target Pair
Matrix metalloproteinase 10


(Homo sapiens (Human))
BDBM92447
PNG
(Inhibitor, 17)
Show SMILES Cc1ccc(s1)-c1ccc(CCC(=O)N[C@@H](CCC(O)=O)C(N)=O)cc1
Show InChI InChI=1S/C19H22N2O4S/c1-12-2-9-16(26-12)14-6-3-13(4-7-14)5-10-17(22)21-15(19(20)25)8-11-18(23)24/h2-4,6-7,9,15H,5,8,10-11H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/t15-/m0/s1
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390 -36.6n/an/an/an/an/a6.825



Commissariat á l'Energie Atomique



Assay Description
Enzyme assay using human matrix metalloproteases or ADAMTS.


J Biol Chem 287: 26647-56 (2012)


Article DOI: 10.1074/jbc.M112.380782
BindingDB Entry DOI: 10.7270/Q2H993SB
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM120167
PNG
(US8691753, 15)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1cc(no1)-c1ccccc1
Show InChI InChI=1S/C17H19N3O5/c18-17(24)13(7-9-16(22)23)19-15(21)8-6-12-10-14(20-25-12)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2,(H2,18,24)(H,19,21)(H,22,23)/t13-/m0/s1
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398n/an/an/an/an/an/an/an/a



Commissariat A l'Energie Atomique et Aux Energies Alternatives

US Patent


Assay Description
The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et ...


US Patent US8691753 (2014)


BindingDB Entry DOI: 10.7270/Q28P5Z5Q
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM92446
PNG
(Inhibitor, 16)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)-c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C22H20N2O4S/c23-21(27)18(10-11-20(25)26)24-22(28)16-8-6-15(7-9-16)19-12-17(13-29-19)14-4-2-1-3-5-14/h1-9,12-13,18H,10-11H2,(H2,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
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501 -36.0n/an/an/an/an/a6.825



Commissariat á l'Energie Atomique



Assay Description
Enzyme assay using human matrix metalloproteases or ADAMTS.


J Biol Chem 287: 26647-56 (2012)


Article DOI: 10.1074/jbc.M112.380782
BindingDB Entry DOI: 10.7270/Q2H993SB
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM120194
PNG
(US8691753, 43)
Show SMILES CC[C@H](NC(=O)[C@H](CC)NC(=O)CCc1ccc(cc1)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C23H29N3O3/c1-3-19(22(24)28)26-23(29)20(4-2)25-21(27)15-12-16-10-13-18(14-11-16)17-8-6-5-7-9-17/h5-11,13-14,19-20H,3-4,12,15H2,1-2H3,(H2,24,28)(H,25,27)(H,26,29)/t19-,20-/m0/s1
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657n/an/an/an/an/an/an/an/a



Commissariat A l'Energie Atomique et Aux Energies Alternatives

US Patent


Assay Description
The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et ...


US Patent US8691753 (2014)


BindingDB Entry DOI: 10.7270/Q28P5Z5Q
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM92446
PNG
(Inhibitor, 16)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)-c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C22H20N2O4S/c23-21(27)18(10-11-20(25)26)24-22(28)16-8-6-15(7-9-16)19-12-17(13-29-19)14-4-2-1-3-5-14/h1-9,12-13,18H,10-11H2,(H2,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
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671 -35.2n/an/an/an/an/a6.825



Commissariat á l'Energie Atomique



Assay Description
Enzyme assay using human matrix metalloproteases or ADAMTS.


J Biol Chem 287: 26647-56 (2012)


Article DOI: 10.1074/jbc.M112.380782
BindingDB Entry DOI: 10.7270/Q2H993SB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Collagenase


(homo sapiens (human))
BDBM120167
PNG
(US8691753, 15)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1cc(no1)-c1ccccc1
Show InChI InChI=1S/C17H19N3O5/c18-17(24)13(7-9-16(22)23)19-15(21)8-6-12-10-14(20-25-12)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2,(H2,18,24)(H,19,21)(H,22,23)/t13-/m0/s1
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762n/an/an/an/an/an/an/an/a



Commissariat A l'Energie Atomique et Aux Energies Alternatives

US Patent


Assay Description
The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et ...


US Patent US8691753 (2014)


BindingDB Entry DOI: 10.7270/Q28P5Z5Q
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM92446
PNG
(Inhibitor, 16)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)-c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C22H20N2O4S/c23-21(27)18(10-11-20(25)26)24-22(28)16-8-6-15(7-9-16)19-12-17(13-29-19)14-4-2-1-3-5-14/h1-9,12-13,18H,10-11H2,(H2,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
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874 -36.0n/an/an/an/an/a6.837



Commissariat á l'Energie Atomique



Assay Description
Enzyme assay using human matrix metalloproteases or ADAMTS.


J Biol Chem 287: 26647-56 (2012)


Article DOI: 10.1074/jbc.M112.380782
BindingDB Entry DOI: 10.7270/Q2H993SB
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM92446
PNG
(Inhibitor, 16)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)-c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C22H20N2O4S/c23-21(27)18(10-11-20(25)26)24-22(28)16-8-6-15(7-9-16)19-12-17(13-29-19)14-4-2-1-3-5-14/h1-9,12-13,18H,10-11H2,(H2,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
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968 -34.3n/an/an/an/an/a6.825



Commissariat á l'Energie Atomique



Assay Description
Enzyme assay using human matrix metalloproteases or ADAMTS.


J Biol Chem 287: 26647-56 (2012)


Article DOI: 10.1074/jbc.M112.380782
BindingDB Entry DOI: 10.7270/Q2H993SB
More data for this
Ligand-Target Pair
Matrix metalloproteinase 14


(Homo sapiens (Human))
BDBM120167
PNG
(US8691753, 15)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1cc(no1)-c1ccccc1
Show InChI InChI=1S/C17H19N3O5/c18-17(24)13(7-9-16(22)23)19-15(21)8-6-12-10-14(20-25-12)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2,(H2,18,24)(H,19,21)(H,22,23)/t13-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Commissariat A l'Energie Atomique et Aux Energies Alternatives

US Patent


Assay Description
The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et ...


US Patent US8691753 (2014)


BindingDB Entry DOI: 10.7270/Q28P5Z5Q
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM120167
PNG
(US8691753, 15)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1cc(no1)-c1ccccc1
Show InChI InChI=1S/C17H19N3O5/c18-17(24)13(7-9-16(22)23)19-15(21)8-6-12-10-14(20-25-12)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2,(H2,18,24)(H,19,21)(H,22,23)/t13-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Commissariat A l'Energie Atomique et Aux Energies Alternatives

US Patent


Assay Description
The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et ...


US Patent US8691753 (2014)


BindingDB Entry DOI: 10.7270/Q28P5Z5Q
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM120194
PNG
(US8691753, 43)
Show SMILES CC[C@H](NC(=O)[C@H](CC)NC(=O)CCc1ccc(cc1)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C23H29N3O3/c1-3-19(22(24)28)26-23(29)20(4-2)25-21(27)15-12-16-10-13-18(14-11-16)17-8-6-5-7-9-17/h5-11,13-14,19-20H,3-4,12,15H2,1-2H3,(H2,24,28)(H,25,27)(H,26,29)/t19-,20-/m0/s1
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Commissariat A l'Energie Atomique et Aux Energies Alternatives

US Patent


Assay Description
The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et ...


US Patent US8691753 (2014)


BindingDB Entry DOI: 10.7270/Q28P5Z5Q
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM120194
PNG
(US8691753, 43)
Show SMILES CC[C@H](NC(=O)[C@H](CC)NC(=O)CCc1ccc(cc1)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C23H29N3O3/c1-3-19(22(24)28)26-23(29)20(4-2)25-21(27)15-12-16-10-13-18(14-11-16)17-8-6-5-7-9-17/h5-11,13-14,19-20H,3-4,12,15H2,1-2H3,(H2,24,28)(H,25,27)(H,26,29)/t19-,20-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Commissariat A l'Energie Atomique et Aux Energies Alternatives

US Patent


Assay Description
The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et ...


US Patent US8691753 (2014)


BindingDB Entry DOI: 10.7270/Q28P5Z5Q
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM120167
PNG
(US8691753, 15)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1cc(no1)-c1ccccc1
Show InChI InChI=1S/C17H19N3O5/c18-17(24)13(7-9-16(22)23)19-15(21)8-6-12-10-14(20-25-12)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2,(H2,18,24)(H,19,21)(H,22,23)/t13-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Commissariat A l'Energie Atomique et Aux Energies Alternatives

US Patent


Assay Description
The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et ...


US Patent US8691753 (2014)


BindingDB Entry DOI: 10.7270/Q28P5Z5Q
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM92446
PNG
(Inhibitor, 16)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)-c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C22H20N2O4S/c23-21(27)18(10-11-20(25)26)24-22(28)16-8-6-15(7-9-16)19-12-17(13-29-19)14-4-2-1-3-5-14/h1-9,12-13,18H,10-11H2,(H2,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
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1.26E+3 -33.7n/an/an/an/an/a6.825



Commissariat á l'Energie Atomique



Assay Description
Enzyme assay using human matrix metalloproteases or ADAMTS.


J Biol Chem 287: 26647-56 (2012)


Article DOI: 10.1074/jbc.M112.380782
BindingDB Entry DOI: 10.7270/Q2H993SB
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM50365344
PNG
(CHEMBL1956115)
Show SMILES C[C@@](CCc1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C18H21NO4S/c1-18(17(20)19-21,24(2,22)23)13-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)/t18-/m1/s1
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1.35E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP12


J Med Chem 55: 914-23 (2012)


Article DOI: 10.1021/jm2014748
BindingDB Entry DOI: 10.7270/Q2VX0H0W
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM92447
PNG
(Inhibitor, 17)
Show SMILES Cc1ccc(s1)-c1ccc(CCC(=O)N[C@@H](CCC(O)=O)C(N)=O)cc1
Show InChI InChI=1S/C19H22N2O4S/c1-12-2-9-16(26-12)14-6-3-13(4-7-14)5-10-17(22)21-15(19(20)25)8-11-18(23)24/h2-4,6-7,9,15H,5,8,10-11H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/t15-/m0/s1
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2.16E+3 -32.3n/an/an/an/an/a6.825



Commissariat á l'Energie Atomique



Assay Description
Enzyme assay using human matrix metalloproteases or ADAMTS.


J Biol Chem 287: 26647-56 (2012)


Article DOI: 10.1074/jbc.M112.380782
BindingDB Entry DOI: 10.7270/Q2H993SB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM92446
PNG
(Inhibitor, 16)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)-c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C22H20N2O4S/c23-21(27)18(10-11-20(25)26)24-22(28)16-8-6-15(7-9-16)19-12-17(13-29-19)14-4-2-1-3-5-14/h1-9,12-13,18H,10-11H2,(H2,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
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2.23E+3 -32.3n/an/an/an/an/a6.825



Commissariat á l'Energie Atomique



Assay Description
Enzyme assay using human matrix metalloproteases or ADAMTS.


J Biol Chem 287: 26647-56 (2012)


Article DOI: 10.1074/jbc.M112.380782
BindingDB Entry DOI: 10.7270/Q2H993SB
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM92447
PNG
(Inhibitor, 17)
Show SMILES Cc1ccc(s1)-c1ccc(CCC(=O)N[C@@H](CCC(O)=O)C(N)=O)cc1
Show InChI InChI=1S/C19H22N2O4S/c1-12-2-9-16(26-12)14-6-3-13(4-7-14)5-10-17(22)21-15(19(20)25)8-11-18(23)24/h2-4,6-7,9,15H,5,8,10-11H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/t15-/m0/s1
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2.36E+3 -32.1n/an/an/an/an/a6.825



Commissariat á l'Energie Atomique



Assay Description
Enzyme assay using human matrix metalloproteases or ADAMTS.


J Biol Chem 287: 26647-56 (2012)


Article DOI: 10.1074/jbc.M112.380782
BindingDB Entry DOI: 10.7270/Q2H993SB
More data for this
Ligand-Target Pair
Matrix metalloproteinase-7 (MMP7)


(Homo sapiens (Human))
BDBM50260802
PNG
(CHEMBL496717 | N-hydroxy-2,3-bis(phenylsulfonamido...)
Show SMILES ONC(=O)C(CNS(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C15H17N3O6S2/c19-15(17-20)14(18-26(23,24)13-9-5-2-6-10-13)11-16-25(21,22)12-7-3-1-4-8-12/h1-10,14,16,18,20H,11H2,(H,17,19)
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2.80E+3n/an/an/an/an/an/an/an/a



North Dakota State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP7


Bioorg Med Chem Lett 18: 3333-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.035
BindingDB Entry DOI: 10.7270/Q2SX6D1R
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM92447
PNG
(Inhibitor, 17)
Show SMILES Cc1ccc(s1)-c1ccc(CCC(=O)N[C@@H](CCC(O)=O)C(N)=O)cc1
Show InChI InChI=1S/C19H22N2O4S/c1-12-2-9-16(26-12)14-6-3-13(4-7-14)5-10-17(22)21-15(19(20)25)8-11-18(23)24/h2-4,6-7,9,15H,5,8,10-11H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/t15-/m0/s1
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3.22E+3 -32.6n/an/an/an/an/a6.837



Commissariat á l'Energie Atomique



Assay Description
Enzyme assay using human matrix metalloproteases or ADAMTS.


J Biol Chem 287: 26647-56 (2012)


Article DOI: 10.1074/jbc.M112.380782
BindingDB Entry DOI: 10.7270/Q2H993SB
More data for this
Ligand-Target Pair
Matrix metalloproteinase 14


(Homo sapiens (Human))
BDBM120194
PNG
(US8691753, 43)
Show SMILES CC[C@H](NC(=O)[C@H](CC)NC(=O)CCc1ccc(cc1)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C23H29N3O3/c1-3-19(22(24)28)26-23(29)20(4-2)25-21(27)15-12-16-10-13-18(14-11-16)17-8-6-5-7-9-17/h5-11,13-14,19-20H,3-4,12,15H2,1-2H3,(H2,24,28)(H,25,27)(H,26,29)/t19-,20-/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Commissariat A l'Energie Atomique et Aux Energies Alternatives

US Patent


Assay Description
The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et ...


US Patent US8691753 (2014)


BindingDB Entry DOI: 10.7270/Q28P5Z5Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase 10


(Homo sapiens (Human))
BDBM120167
PNG
(US8691753, 15)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1cc(no1)-c1ccccc1
Show InChI InChI=1S/C17H19N3O5/c18-17(24)13(7-9-16(22)23)19-15(21)8-6-12-10-14(20-25-12)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2,(H2,18,24)(H,19,21)(H,22,23)/t13-/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Commissariat A l'Energie Atomique et Aux Energies Alternatives

US Patent


Assay Description
The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et ...


US Patent US8691753 (2014)


BindingDB Entry DOI: 10.7270/Q28P5Z5Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase 10


(Homo sapiens (Human))
BDBM120194
PNG
(US8691753, 43)
Show SMILES CC[C@H](NC(=O)[C@H](CC)NC(=O)CCc1ccc(cc1)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C23H29N3O3/c1-3-19(22(24)28)26-23(29)20(4-2)25-21(27)15-12-16-10-13-18(14-11-16)17-8-6-5-7-9-17/h5-11,13-14,19-20H,3-4,12,15H2,1-2H3,(H2,24,28)(H,25,27)(H,26,29)/t19-,20-/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Commissariat A l'Energie Atomique et Aux Energies Alternatives

US Patent


Assay Description
The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et ...


US Patent US8691753 (2014)


BindingDB Entry DOI: 10.7270/Q28P5Z5Q
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM92446
PNG
(Inhibitor, 16)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)-c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C22H20N2O4S/c23-21(27)18(10-11-20(25)26)24-22(28)16-8-6-15(7-9-16)19-12-17(13-29-19)14-4-2-1-3-5-14/h1-9,12-13,18H,10-11H2,(H2,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
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5.82E+3 -29.9n/an/an/an/an/a6.825



Commissariat á l'Energie Atomique



Assay Description
Enzyme assay using human matrix metalloproteases or ADAMTS.


J Biol Chem 287: 26647-56 (2012)


Article DOI: 10.1074/jbc.M112.380782
BindingDB Entry DOI: 10.7270/Q2H993SB
More data for this
Ligand-Target Pair
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