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Compile Data Set for Download or QSAR

Found 12 hits of kd data for polymerid = 6145   
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
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50287585
PNG
(CHEMBL4169775)
Show SMILES CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NO |r|
Show InChI InChI=1S/C31H36N4O6/c1-22(36)32-28(21-41-20-25-15-9-4-10-16-25)30(38)33-26(18-17-23-11-5-2-6-12-23)29(37)34-27(31(39)35-40)19-24-13-7-3-8-14-24/h2-16,26-28,40H,17-21H2,1H3,(H,32,36)(H,33,38)(H,34,37)(H,35,39)/t26-,27-,28+/m1/s1
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n/an/an/a<50n/an/an/an/an/a



University of California-Riverside

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human MMP12 catalytic domain (Gly106 to Gly26 residues) expressed in Escherichia coli BL21 codon plus by 1D 1H alipha...


ACS Med Chem Lett 9: 137-142 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00483
BindingDB Entry DOI: 10.7270/Q29Z97F6
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50287585
PNG
(CHEMBL4169775)
Show SMILES CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NO |r|
Show InChI InChI=1S/C31H36N4O6/c1-22(36)32-28(21-41-20-25-15-9-4-10-16-25)30(38)33-26(18-17-23-11-5-2-6-12-23)29(37)34-27(31(39)35-40)19-24-13-7-3-8-14-24/h2-16,26-28,40H,17-21H2,1H3,(H,32,36)(H,33,38)(H,34,37)(H,35,39)/t26-,27-,28+/m1/s1
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n/an/an/a<50n/an/an/an/an/a



University of California-Riverside

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human MMP12 catalytic domain (Gly106 to Gly26 residues) expressed in Escherichia coli BL21 codon plus by 2D [15N,1H] ...


ACS Med Chem Lett 9: 137-142 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00483
BindingDB Entry DOI: 10.7270/Q29Z97F6
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM29018
PNG
((1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl...)
Show SMILES ONC(=O)N1C[C@H]2O[C@@H](C1)[C@@H](O2)C(=O)NCc1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C20H21N3O5/c24-19(18-16-11-23(20(25)22-26)12-17(27-16)28-18)21-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,26H,10-12H2,(H,21,24)(H,22,25)/t16-,17-,18+/m0/s1
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n/an/a 1.49E+5 1.54E+5n/an/an/a7.025



University of Florence



Assay Description
The NMR experiments were performed to determine the binding affinity (KD) for the MMP-12 catalytic domain. The alteration of the chemical shifts indu...


Bioorg Med Chem 14: 7392-403 (2006)


Article DOI: 10.1016/j.bmc.2006.07.028
BindingDB Entry DOI: 10.7270/Q2TD9VPX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM29017
PNG
((1S,5S,7R)-N-hydroxy-3-[(4-phenylphenyl)methyl]-6,...)
Show SMILES ONC(=O)[C@@H]1O[C@H]2CN(Cc3ccc(cc3)-c3ccccc3)C[C@@H]1O2 |r|
Show InChI InChI=1S/C19H20N2O4/c22-19(20-23)18-16-11-21(12-17(24-16)25-18)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,23H,10-12H2,(H,20,22)/t16-,17-,18+/m0/s1
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n/an/a 3.99E+5>5.00E+5n/an/an/a7.025



University of Florence



Assay Description
The NMR experiments were performed to determine the binding affinity (KD) for the MMP-12 catalytic domain. The alteration of the chemical shifts indu...


Bioorg Med Chem 14: 7392-403 (2006)


Article DOI: 10.1016/j.bmc.2006.07.028
BindingDB Entry DOI: 10.7270/Q2TD9VPX
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM29016
PNG
((1R,5S,7R)-N-hydroxy-2-oxo-3-[(4-phenylphenyl)meth...)
Show SMILES ONC(=O)[C@@H]1O[C@H]2CN(Cc3ccc(cc3)-c3ccccc3)C(=O)[C@@H]1O2 |r|
Show InChI InChI=1S/C19H18N2O5/c22-18(20-24)16-17-19(23)21(11-15(25-16)26-17)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15-17,24H,10-11H2,(H,20,22)/t15-,16-,17-/m1/s1
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n/an/a 4.25E+5>5.00E+5n/an/an/a7.025



University of Florence



Assay Description
The NMR experiments were performed to determine the binding affinity (KD) for the MMP-12 catalytic domain. The alteration of the chemical shifts indu...


Bioorg Med Chem 14: 7392-403 (2006)


Article DOI: 10.1016/j.bmc.2006.07.028
BindingDB Entry DOI: 10.7270/Q2TD9VPX
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50246196
PNG
(CHEMBL4065195)
Show SMILES [Na+].[O-]S(=O)(=O)CCCNC(=O)CCCCC1CCSS1
Show InChI InChI=1S/C11H21NO4S3.Na/c13-11(12-7-3-9-19(14,15)16)5-2-1-4-10-6-8-17-18-10;/h10H,1-9H2,(H,12,13)(H,14,15,16);/q;+1/p-1
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n/an/an/a 8.75E+5n/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Binding affinity to human 15N-labeled MMP-12 catalytic domain (G106 to G263 residues) expressed in Escherichia coli BL21 Gold by 1H NSQC NMR method


J Med Chem 60: 9003-9011 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01237
BindingDB Entry DOI: 10.7270/Q2KP84K3
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM29014
PNG
((1R,5S,7R)-2-oxo-3-[(4-phenylphenyl)methyl]-6,8-di...)
Show SMILES OC(=O)[C@@H]1O[C@H]2CN(Cc3ccc(cc3)-c3ccccc3)C(=O)[C@@H]1O2 |r|
Show InChI InChI=1S/C19H17NO5/c21-18-16-17(19(22)23)25-15(24-16)11-20(18)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15-17H,10-11H2,(H,22,23)/t15-,16+,17+/m0/s1
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n/an/a 9.54E+5>1.00E+6n/an/an/a7.025



University of Florence



Assay Description
The NMR experiments were performed to determine the binding affinity (KD) for the MMP-12 catalytic domain. The alteration of the chemical shifts indu...


Bioorg Med Chem 14: 7392-403 (2006)


Article DOI: 10.1016/j.bmc.2006.07.028
BindingDB Entry DOI: 10.7270/Q2TD9VPX
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM29015
PNG
((1S,5S,7R)-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-...)
Show SMILES OC(=O)[C@@H]1O[C@H]2CN(Cc3ccc(cc3)-c3ccccc3)C[C@@H]1O2 |r|
Show InChI InChI=1S/C19H19NO4/c21-19(22)18-16-11-20(12-17(23-16)24-18)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18H,10-12H2,(H,21,22)/t16-,17-,18+/m0/s1
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n/an/a 8.35E+5>1.00E+6n/an/an/a7.025



University of Florence



Assay Description
The NMR experiments were performed to determine the binding affinity (KD) for the MMP-12 catalytic domain. The alteration of the chemical shifts indu...


Bioorg Med Chem 14: 7392-403 (2006)


Article DOI: 10.1016/j.bmc.2006.07.028
BindingDB Entry DOI: 10.7270/Q2TD9VPX
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM29022
PNG
(ethyl 1-(hydroxycarbamoyl)piperidine-4-carboxylate...)
Show SMILES CCOC(=O)C1CCN(CC1)C(=O)NO
Show InChI InChI=1S/C9H16N2O4/c1-2-15-8(12)7-3-5-11(6-4-7)9(13)10-14/h7,14H,2-6H2,1H3,(H,10,13)
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n/an/an/a 3.40E+6n/an/an/a7.225



University of Florence



Assay Description
The NMR experiments were performed to determine the binding affinity (KD) for the MMP-12 catalytic domain. The alteration of the chemical shifts indu...


Bioorg Med Chem 14: 7392-403 (2006)


Article DOI: 10.1016/j.bmc.2006.07.028
BindingDB Entry DOI: 10.7270/Q2TD9VPX
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM29021
PNG
((1R,5S,7R)-3-benzyl-N-hydroxy-2-oxo-6,8-dioxa-3-az...)
Show SMILES ONC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2 |r|
Show InChI InChI=1S/C13H14N2O5/c16-12(14-18)10-11-13(17)15(7-9(19-10)20-11)6-8-4-2-1-3-5-8/h1-5,9-11,18H,6-7H2,(H,14,16)/t9-,10-,11-/m1/s1
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n/an/an/a>1.00E+7n/an/an/a7.225



University of Florence



Assay Description
The NMR experiments were performed to determine the binding affinity (KD) for the MMP-12 catalytic domain. The alteration of the chemical shifts indu...


Bioorg Med Chem 14: 7392-403 (2006)


Article DOI: 10.1016/j.bmc.2006.07.028
BindingDB Entry DOI: 10.7270/Q2TD9VPX
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM29020
PNG
((1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]o...)
Show SMILES OC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C[C@@H]1O2 |r|
Show InChI InChI=1S/C13H15NO4/c15-13(16)12-10-7-14(8-11(17-10)18-12)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16)/t10-,11-,12+/m0/s1
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n/an/an/a>1.00E+7n/an/an/a7.225



University of Florence



Assay Description
The NMR experiments were performed to determine the binding affinity (KD) for the MMP-12 catalytic domain. The alteration of the chemical shifts indu...


Bioorg Med Chem 14: 7392-403 (2006)


Article DOI: 10.1016/j.bmc.2006.07.028
BindingDB Entry DOI: 10.7270/Q2TD9VPX
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM29019
PNG
((1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3...)
Show SMILES OC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2 |r|
Show InChI InChI=1S/C13H13NO5/c15-12-10-11(13(16)17)19-9(18-10)7-14(12)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,16,17)/t9-,10+,11+/m0/s1
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n/an/an/a>1.00E+7n/an/an/a7.225



University of Florence



Assay Description
The NMR experiments were performed to determine the binding affinity (KD) for the MMP-12 catalytic domain. The alteration of the chemical shifts indu...


Bioorg Med Chem 14: 7392-403 (2006)


Article DOI: 10.1016/j.bmc.2006.07.028
BindingDB Entry DOI: 10.7270/Q2TD9VPX
More data for this
Ligand-Target Pair