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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 229.2
BDBM92488
Wt: 257.2
BDBM92489
Wt: 436.5
BDBM92445
Wt: 345.3
BDBM120167
Wt: 447.5
BDBM120187
Wt: 428.4
BDBM120188
Wt: 446.5
BDBM120189
Wt: 445.5
BDBM120190
Wt: 439.5
BDBM120192
Wt: 438.5
BDBM120193
Wt: 395.4
BDBM120194
Wt: 425.4
BDBM120198
Wt: 441.4
BDBM120200
Wt: 431.5
BDBM120236
Wt: 447.5
BDBM120238
Displayed 1 to 15 (of 105 total )  |  Next  |  Last  >>

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

Found 126 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
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM92445
PNG
(Inhibitor, 10 | US8691753, 105)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)-c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C24H24N2O4S/c25-24(30)20(11-13-23(28)29)26-22(27)12-8-16-6-9-18(10-7-16)21-14-19(15-31-21)17-4-2-1-3-5-17/h1-7,9-10,14-15,20H,8,11-13H2,(H2,25,30)(H,26,27)(H,28,29)/t20-/m0/s1
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PubMed
3.60 -48.2n/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))
BDBM92445
PNG
(Inhibitor, 10 | US8691753, 105)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)-c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C24H24N2O4S/c25-24(30)20(11-13-23(28)29)26-22(27)12-8-16-6-9-18(10-7-16)21-14-19(15-31-21)17-4-2-1-3-5-17/h1-7,9-10,14-15,20H,8,11-13H2,(H2,25,30)(H,26,27)(H,28,29)/t20-/m0/s1
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3.65n/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-12 (MMP12)


(Homo sapiens (Human))
BDBM120190
PNG
(US8691753, 38)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1ccsc1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C22H27N3O5S/c1-2-17(22(30)25-18(21(23)29)8-10-20(27)28)24-19(26)9-5-14-3-6-15(7-4-14)16-11-12-31-13-16/h3-4,6-7,11-13,17-18H,2,5,8-10H2,1H3,(H2,23,29)(H,24,26)(H,25,30)(H,27,28)/t17-,18-/m0/s1
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12n/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-12 (MMP12)


(Homo sapiens (Human))
BDBM120238
PNG
(US8691753, 87)
Show SMILES NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C21H25N3O6S/c22-20(29)16(12-25)24-21(30)15(8-10-19(27)28)23-18(26)9-5-13-3-6-14(7-4-13)17-2-1-11-31-17/h1-4,6-7,11,15-16,25H,5,8-10,12H2,(H2,22,29)(H,23,26)(H,24,30)(H,27,28)/t15-,16-/m0/s1
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16.4n/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-12 (MMP12)


(Homo sapiens (Human))
BDBM120192
PNG
(US8691753, 40)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C24H29N3O5/c1-2-19(24(32)27-20(23(25)31)13-15-22(29)30)26-21(28)14-10-16-8-11-18(12-9-16)17-6-4-3-5-7-17/h3-9,11-12,19-20H,2,10,13-15H2,1H3,(H2,25,31)(H,26,28)(H,27,32)(H,29,30)/t19-,20-/m0/s1
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18.6n/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-12 (MMP12)


(Homo sapiens (Human))
BDBM120236
PNG
(US8691753, 85)
Show SMILES C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C21H25N3O5S/c1-13(20(22)28)23-21(29)16(9-11-19(26)27)24-18(25)10-6-14-4-7-15(8-5-14)17-3-2-12-30-17/h2-5,7-8,12-13,16H,6,9-11H2,1H3,(H2,22,28)(H,23,29)(H,24,25)(H,26,27)/t13-,16-/m0/s1
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25.6n/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-12 (MMP12)


(Homo sapiens (Human))
BDBM120200
PNG
(US8691753, 49)
Show SMILES NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C23H27N3O6/c24-22(31)19(14-27)26-23(32)18(11-13-21(29)30)25-20(28)12-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-7,9-10,18-19,27H,8,11-14H2,(H2,24,31)(H,25,28)(H,26,32)(H,29,30)/t18-,19-/m0/s1
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41n/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))
BDBM120238
PNG
(US8691753, 87)
Show SMILES NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C21H25N3O6S/c22-20(29)16(12-25)24-21(30)15(8-10-19(27)28)23-18(26)9-5-13-3-6-14(7-4-13)17-2-1-11-31-17/h1-4,6-7,11,15-16,25H,5,8-10,12H2,(H2,22,29)(H,23,26)(H,24,30)(H,27,28)/t15-,16-/m0/s1
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47n/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-12 (MMP12)


(Homo sapiens (Human))
BDBM120193
PNG
(US8691753, 42)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1S/C24H30N4O4/c1-2-19(24(32)28-20(23(26)31)13-14-21(25)29)27-22(30)15-10-16-8-11-18(12-9-16)17-6-4-3-5-7-17/h3-9,11-12,19-20H,2,10,13-15H2,1H3,(H2,25,29)(H2,26,31)(H,27,30)(H,28,32)/t19-,20-/m0/s1
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48n/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))
BDBM120190
PNG
(US8691753, 38)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1ccsc1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C22H27N3O5S/c1-2-17(22(30)25-18(21(23)29)8-10-20(27)28)24-19(26)9-5-14-3-6-15(7-4-14)16-11-12-31-13-16/h3-4,6-7,11-13,17-18H,2,5,8-10H2,1H3,(H2,23,29)(H,24,26)(H,25,30)(H,27,28)/t17-,18-/m0/s1
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52n/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-12 (MMP12)


(Homo sapiens (Human))
BDBM120198
PNG
(US8691753, 47)
Show SMILES C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C23H27N3O5/c1-15(22(24)30)25-23(31)19(12-14-21(28)29)26-20(27)13-9-16-7-10-18(11-8-16)17-5-3-2-4-6-17/h2-8,10-11,15,19H,9,12-14H2,1H3,(H2,24,30)(H,25,31)(H,26,27)(H,28,29)/t15-,19-/m0/s1
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58n/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-12 (MMP12)


(Homo sapiens (Human))
BDBM120188
PNG
(US8691753, 36)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-n1cccc1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C22H28N4O5/c1-2-17(22(31)25-18(21(23)30)10-12-20(28)29)24-19(27)11-7-15-5-8-16(9-6-15)26-13-3-4-14-26/h3-6,8-9,13-14,17-18H,2,7,10-12H2,1H3,(H2,23,30)(H,24,27)(H,25,31)(H,28,29)/t17-,18-/m0/s1
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59n/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))
BDBM120236
PNG
(US8691753, 85)
Show SMILES C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C21H25N3O5S/c1-13(20(22)28)23-21(29)16(9-11-19(26)27)24-18(25)10-6-14-4-7-15(8-5-14)17-3-2-12-30-17/h2-5,7-8,12-13,16H,6,9-11H2,1H3,(H2,22,28)(H,23,29)(H,24,25)(H,26,27)/t13-,16-/m0/s1
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62n/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))
BDBM92445
PNG
(Inhibitor, 10 | US8691753, 105)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)-c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C24H24N2O4S/c25-24(30)20(11-13-23(28)29)26-22(27)12-8-16-6-9-18(10-7-16)21-14-19(15-31-21)17-4-2-1-3-5-17/h1-7,9-10,14-15,20H,8,11-13H2,(H2,25,30)(H,26,27)(H,28,29)/t20-/m0/s1
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113 -39.7n/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-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))
BDBM120190
PNG
(US8691753, 38)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1ccsc1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C22H27N3O5S/c1-2-17(22(30)25-18(21(23)29)8-10-20(27)28)24-19(26)9-5-14-3-6-15(7-4-14)16-11-12-31-13-16/h3-4,6-7,11-13,17-18H,2,5,8-10H2,1H3,(H2,23,29)(H,24,26)(H,25,30)(H,27,28)/t17-,18-/m0/s1
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141n/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))
BDBM120238
PNG
(US8691753, 87)
Show SMILES NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C21H25N3O6S/c22-20(29)16(12-25)24-21(30)15(8-10-19(27)28)23-18(26)9-5-13-3-6-14(7-4-13)17-2-1-11-31-17/h1-4,6-7,11,15-16,25H,5,8-10,12H2,(H2,22,29)(H,23,26)(H,24,30)(H,27,28)/t15-,16-/m0/s1
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147n/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-12 (MMP12)


(Homo sapiens (Human))
BDBM120187
PNG
(US8691753, 35)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1csnn1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C20H25N5O5S/c1-2-14(20(30)23-15(19(21)29)8-10-18(27)28)22-17(26)9-5-12-3-6-13(7-4-12)16-11-31-25-24-16/h3-4,6-7,11,14-15H,2,5,8-10H2,1H3,(H2,21,29)(H,22,26)(H,23,30)(H,27,28)/t14-,15-/m0/s1
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158n/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))
BDBM120187
PNG
(US8691753, 35)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1csnn1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C20H25N5O5S/c1-2-14(20(30)23-15(19(21)29)8-10-18(27)28)22-17(26)9-5-12-3-6-13(7-4-12)16-11-31-25-24-16/h3-4,6-7,11,14-15H,2,5,8-10H2,1H3,(H2,21,29)(H,22,26)(H,23,30)(H,27,28)/t14-,15-/m0/s1
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199n/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))
BDBM92445
PNG
(Inhibitor, 10 | US8691753, 105)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)-c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C24H24N2O4S/c25-24(30)20(11-13-23(28)29)26-22(27)12-8-16-6-9-18(10-7-16)21-14-19(15-31-21)17-4-2-1-3-5-17/h1-7,9-10,14-15,20H,8,11-13H2,(H2,25,30)(H,26,27)(H,28,29)/t20-/m0/s1
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Article
PubMed
203 -38.2n/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)
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM92445
PNG
(Inhibitor, 10 | US8691753, 105)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)-c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C24H24N2O4S/c25-24(30)20(11-13-23(28)29)26-22(27)12-8-16-6-9-18(10-7-16)21-14-19(15-31-21)17-4-2-1-3-5-17/h1-7,9-10,14-15,20H,8,11-13H2,(H2,25,30)(H,26,27)(H,28,29)/t20-/m0/s1
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203n/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
3D
3D Structure (docked)
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM120200
PNG
(US8691753, 49)
Show SMILES NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C23H27N3O6/c24-22(31)19(14-27)26-23(32)18(11-13-21(29)30)25-20(28)12-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-7,9-10,18-19,27H,8,11-14H2,(H2,24,31)(H,25,28)(H,26,32)(H,29,30)/t18-,19-/m0/s1
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204n/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))
BDBM120187
PNG
(US8691753, 35)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1csnn1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C20H25N5O5S/c1-2-14(20(30)23-15(19(21)29)8-10-18(27)28)22-17(26)9-5-12-3-6-13(7-4-12)16-11-31-25-24-16/h3-4,6-7,11,14-15H,2,5,8-10H2,1H3,(H2,21,29)(H,22,26)(H,23,30)(H,27,28)/t14-,15-/m0/s1
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212n/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))
BDBM120190
PNG
(US8691753, 38)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1ccsc1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C22H27N3O5S/c1-2-17(22(30)25-18(21(23)29)8-10-20(27)28)24-19(26)9-5-14-3-6-15(7-4-14)16-11-12-31-13-16/h3-4,6-7,11-13,17-18H,2,5,8-10H2,1H3,(H2,23,29)(H,24,26)(H,25,30)(H,27,28)/t17-,18-/m0/s1
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225n/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))
BDBM120192
PNG
(US8691753, 40)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C24H29N3O5/c1-2-19(24(32)27-20(23(25)31)13-15-22(29)30)26-21(28)14-10-16-8-11-18(12-9-16)17-6-4-3-5-7-17/h3-9,11-12,19-20H,2,10,13-15H2,1H3,(H2,25,31)(H,26,28)(H,27,32)(H,29,30)/t19-,20-/m0/s1
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226n/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))
BDBM120187
PNG
(US8691753, 35)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1csnn1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C20H25N5O5S/c1-2-14(20(30)23-15(19(21)29)8-10-18(27)28)22-17(26)9-5-12-3-6-13(7-4-12)16-11-31-25-24-16/h3-4,6-7,11,14-15H,2,5,8-10H2,1H3,(H2,21,29)(H,22,26)(H,23,30)(H,27,28)/t14-,15-/m0/s1
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231n/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))
BDBM120189
PNG
(US8691753, 37)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1nccs1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C21H26N4O5S/c1-2-15(20(30)25-16(19(22)29)8-10-18(27)28)24-17(26)9-5-13-3-6-14(7-4-13)21-23-11-12-31-21/h3-4,6-7,11-12,15-16H,2,5,8-10H2,1H3,(H2,22,29)(H,24,26)(H,25,30)(H,27,28)/t15-,16-/m0/s1
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240n/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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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
Stromelysin-1


(Homo sapiens (human))
BDBM120187
PNG
(US8691753, 35)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1csnn1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C20H25N5O5S/c1-2-14(20(30)23-15(19(21)29)8-10-18(27)28)22-17(26)9-5-12-3-6-13(7-4-12)16-11-31-25-24-16/h3-4,6-7,11,14-15H,2,5,8-10H2,1H3,(H2,21,29)(H,22,26)(H,23,30)(H,27,28)/t14-,15-/m0/s1
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281n/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))
BDBM120193
PNG
(US8691753, 42)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1S/C24H30N4O4/c1-2-19(24(32)28-20(23(26)31)13-14-21(25)29)27-22(30)15-10-16-8-11-18(12-9-16)17-6-4-3-5-7-17/h3-9,11-12,19-20H,2,10,13-15H2,1H3,(H2,25,29)(H2,26,31)(H,27,30)(H,28,32)/t19-,20-/m0/s1
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285n/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-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
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM120198
PNG
(US8691753, 47)
Show SMILES C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C23H27N3O5/c1-15(22(24)30)25-23(31)19(12-14-21(28)29)26-20(27)13-9-16-7-10-18(11-8-16)17-5-3-2-4-6-17/h2-8,10-11,15,19H,9,12-14H2,1H3,(H2,24,30)(H,25,31)(H,26,27)(H,28,29)/t15-,19-/m0/s1
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311n/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
Stromelysin-1


(Homo sapiens (human))
BDBM120190
PNG
(US8691753, 38)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1ccsc1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C22H27N3O5S/c1-2-17(22(30)25-18(21(23)29)8-10-20(27)28)24-19(26)9-5-14-3-6-15(7-4-14)16-11-12-31-13-16/h3-4,6-7,11-13,17-18H,2,5,8-10H2,1H3,(H2,23,29)(H,24,26)(H,25,30)(H,27,28)/t17-,18-/m0/s1
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337n/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))
BDBM120236
PNG
(US8691753, 85)
Show SMILES C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C21H25N3O5S/c1-13(20(22)28)23-21(29)16(9-11-19(26)27)24-18(25)10-6-14-4-7-15(8-5-14)17-3-2-12-30-17/h2-5,7-8,12-13,16H,6,9-11H2,1H3,(H2,22,28)(H,23,29)(H,24,25)(H,26,27)/t13-,16-/m0/s1
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348n/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-12 (MMP12)


(Homo sapiens (Human))
BDBM120189
PNG
(US8691753, 37)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1nccs1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C21H26N4O5S/c1-2-15(20(30)25-16(19(22)29)8-10-18(27)28)24-17(26)9-5-13-3-6-14(7-4-13)21-23-11-12-31-21/h3-4,6-7,11-12,15-16H,2,5,8-10H2,1H3,(H2,22,29)(H,24,26)(H,25,30)(H,27,28)/t15-,16-/m0/s1
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369n/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))
BDBM120188
PNG
(US8691753, 36)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-n1cccc1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C22H28N4O5/c1-2-17(22(31)25-18(21(23)30)10-12-20(28)29)24-19(27)11-7-15-5-8-16(9-6-15)26-13-3-4-14-26/h3-6,8-9,13-14,17-18H,2,7,10-12H2,1H3,(H2,23,30)(H,24,27)(H,25,31)(H,28,29)/t17-,18-/m0/s1
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373n/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))
BDBM92445
PNG
(Inhibitor, 10 | US8691753, 105)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)-c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C24H24N2O4S/c25-24(30)20(11-13-23(28)29)26-22(27)12-8-16-6-9-18(10-7-16)21-14-19(15-31-21)17-4-2-1-3-5-17/h1-7,9-10,14-15,20H,8,11-13H2,(H2,25,30)(H,26,27)(H,28,29)/t20-/m0/s1
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377 -36.7n/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
Collagenase


(homo sapiens (human))
BDBM92445
PNG
(Inhibitor, 10 | US8691753, 105)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)-c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C24H24N2O4S/c25-24(30)20(11-13-23(28)29)26-22(27)12-8-16-6-9-18(10-7-16)21-14-19(15-31-21)17-4-2-1-3-5-17/h1-7,9-10,14-15,20H,8,11-13H2,(H2,25,30)(H,26,27)(H,28,29)/t20-/m0/s1
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377n/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-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
Matrix metalloproteinase 14


(Homo sapiens (Human))
BDBM120190
PNG
(US8691753, 38)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1ccsc1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C22H27N3O5S/c1-2-17(22(30)25-18(21(23)29)8-10-20(27)28)24-19(26)9-5-14-3-6-15(7-4-14)16-11-12-31-13-16/h3-4,6-7,11-13,17-18H,2,5,8-10H2,1H3,(H2,23,29)(H,24,26)(H,25,30)(H,27,28)/t17-,18-/m0/s1
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410n/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 14


(Homo sapiens (Human))
BDBM120187
PNG
(US8691753, 35)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1csnn1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C20H25N5O5S/c1-2-14(20(30)23-15(19(21)29)8-10-18(27)28)22-17(26)9-5-12-3-6-13(7-4-12)16-11-31-25-24-16/h3-4,6-7,11,14-15H,2,5,8-10H2,1H3,(H2,21,29)(H,22,26)(H,23,30)(H,27,28)/t14-,15-/m0/s1
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438n/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))
BDBM120187
PNG
(US8691753, 35)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1csnn1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C20H25N5O5S/c1-2-14(20(30)23-15(19(21)29)8-10-18(27)28)22-17(26)9-5-12-3-6-13(7-4-12)16-11-31-25-24-16/h3-4,6-7,11,14-15H,2,5,8-10H2,1H3,(H2,21,29)(H,22,26)(H,23,30)(H,27,28)/t14-,15-/m0/s1
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442n/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))
BDBM120192
PNG
(US8691753, 40)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C24H29N3O5/c1-2-19(24(32)27-20(23(25)31)13-15-22(29)30)26-21(28)14-10-16-8-11-18(12-9-16)17-6-4-3-5-7-17/h3-9,11-12,19-20H,2,10,13-15H2,1H3,(H2,25,31)(H,26,28)(H,27,32)(H,29,30)/t19-,20-/m0/s1
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445n/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))
BDBM120190
PNG
(US8691753, 38)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1ccsc1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C22H27N3O5S/c1-2-17(22(30)25-18(21(23)29)8-10-20(27)28)24-19(26)9-5-14-3-6-15(7-4-14)16-11-12-31-13-16/h3-4,6-7,11-13,17-18H,2,5,8-10H2,1H3,(H2,23,29)(H,24,26)(H,25,30)(H,27,28)/t17-,18-/m0/s1
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446n/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))
BDBM120193
PNG
(US8691753, 42)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1S/C24H30N4O4/c1-2-19(24(32)28-20(23(26)31)13-14-21(25)29)27-22(30)15-10-16-8-11-18(12-9-16)17-6-4-3-5-7-17/h3-9,11-12,19-20H,2,10,13-15H2,1H3,(H2,25,29)(H2,26,31)(H,27,30)(H,28,32)/t19-,20-/m0/s1
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448n/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))
BDBM120190
PNG
(US8691753, 38)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1ccsc1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C22H27N3O5S/c1-2-17(22(30)25-18(21(23)29)8-10-20(27)28)24-19(26)9-5-14-3-6-15(7-4-14)16-11-12-31-13-16/h3-4,6-7,11-13,17-18H,2,5,8-10H2,1H3,(H2,23,29)(H,24,26)(H,25,30)(H,27,28)/t17-,18-/m0/s1
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532n/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))
BDBM92445
PNG
(Inhibitor, 10 | US8691753, 105)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)-c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C24H24N2O4S/c25-24(30)20(11-13-23(28)29)26-22(27)12-8-16-6-9-18(10-7-16)21-14-19(15-31-21)17-4-2-1-3-5-17/h1-7,9-10,14-15,20H,8,11-13H2,(H2,25,30)(H,26,27)(H,28,29)/t20-/m0/s1
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603 -35.5n/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))
BDBM92445
PNG
(Inhibitor, 10 | US8691753, 105)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)-c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C24H24N2O4S/c25-24(30)20(11-13-23(28)29)26-22(27)12-8-16-6-9-18(10-7-16)21-14-19(15-31-21)17-4-2-1-3-5-17/h1-7,9-10,14-15,20H,8,11-13H2,(H2,25,30)(H,26,27)(H,28,29)/t20-/m0/s1
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603n/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))
BDBM120189
PNG
(US8691753, 37)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)-c1nccs1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C21H26N4O5S/c1-2-15(20(30)25-16(19(22)29)8-10-18(27)28)24-17(26)9-5-13-3-6-14(7-4-13)21-23-11-12-31-21/h3-4,6-7,11-12,15-16H,2,5,8-10H2,1H3,(H2,22,29)(H,24,26)(H,25,30)(H,27,28)/t15-,16-/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
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