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Compile Data Set for Download or QSAR

Found 42 hits with Last Name = 'esposito' and Initial = 'g'   
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
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM82141
PNG
(WIN 55212-2)
Show SMILES CC1=C(C2C=CC=C3OC[C@@H](CN4CCOCC4)N1C23)C(=O)c1cccc2ccccc12 |r,c:4,t:1,6|
Show InChI InChI=1S/C27H28N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20,23,26H,12-17H2,1H3/t20-,23?,26?/m1/s1
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PubMed
7.30 -46.4n/an/an/an/an/a7.425



Università di Napoli Federico II



Assay Description
CB1 competitive assay were performed in rat cerebellar membranes using [3H]WIN 55212-2 from Perkin-Elmer as a radioligand.


Chem Biol Drug Des 75: 106-14 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00910.x
BindingDB Entry DOI: 10.7270/Q2GM85SK
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM82135
PNG
(5-Substituted derivative, 5)
Show SMILES Clc1ccc2N(CCN3CCOCC3)C(=O)\C(=N/c3cccc4ccccc34)c2c1
Show InChI InChI=1S/C24H22ClN3O2/c25-18-8-9-22-20(16-18)23(24(29)28(22)11-10-27-12-14-30-15-13-27)26-21-7-3-5-17-4-1-2-6-19(17)21/h1-9,16H,10-15H2/b26-23-
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PubMed
8.40 -46.1n/an/an/an/an/a7.425



Università di Napoli Federico II



Assay Description
CB1 competitive assay were performed in rat cerebellar membranes using [3H]WIN 55212-2 from Perkin-Elmer as a radioligand.


Chem Biol Drug Des 75: 106-14 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00910.x
BindingDB Entry DOI: 10.7270/Q2GM85SK
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM82140
PNG
(4-methyl-N-({1-[2-(morpholin-4-yl)ethyl]-1H-indol-...)
Show SMILES Cc1ccc(NCc2cn(CCN3CCOCC3)c3ccccc23)cc1
Show InChI InChI=1S/C22H27N3O/c1-18-6-8-20(9-7-18)23-16-19-17-25(22-5-3-2-4-21(19)22)11-10-24-12-14-26-15-13-24/h2-9,17,23H,10-16H2,1H3
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15.7 -44.5n/an/an/an/an/a7.425



Università di Napoli Federico II



Assay Description
CB1 competitive assay were performed in rat cerebellar membranes using [3H]WIN 55212-2 from Perkin-Elmer as a radioligand.


Chem Biol Drug Des 75: 106-14 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00910.x
BindingDB Entry DOI: 10.7270/Q2GM85SK
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM82139
PNG
(4-chloro-N-({1-[2-(morpholin-4-yl)ethyl]-1H-indol-...)
Show SMILES Clc1ccc(NCc2cn(CCN3CCOCC3)c3ccccc23)cc1
Show InChI InChI=1S/C21H24ClN3O/c22-18-5-7-19(8-6-18)23-15-17-16-25(21-4-2-1-3-20(17)21)10-9-24-11-13-26-14-12-24/h1-8,16,23H,9-15H2
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24.1 -43.5n/an/an/an/an/a7.425



Università di Napoli Federico II



Assay Description
CB1 competitive assay were performed in rat cerebellar membranes using [3H]WIN 55212-2 from Perkin-Elmer as a radioligand.


Chem Biol Drug Des 75: 106-14 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00910.x
BindingDB Entry DOI: 10.7270/Q2GM85SK
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM82137
PNG
(4-methoxy-N-({1-[2-(morpholin-4-yl)ethyl]-1H-indol...)
Show SMILES COc1ccc(NCc2cn(CCN3CCOCC3)c3ccccc23)cc1
Show InChI InChI=1S/C22H27N3O2/c1-26-20-8-6-19(7-9-20)23-16-18-17-25(22-5-3-2-4-21(18)22)11-10-24-12-14-27-15-13-24/h2-9,17,23H,10-16H2,1H3
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42.6 -42.1n/an/an/an/an/a7.425



Università di Napoli Federico II



Assay Description
CB1 competitive assay were performed in rat cerebellar membranes using [3H]WIN 55212-2 from Perkin-Elmer as a radioligand.


Chem Biol Drug Des 75: 106-14 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00910.x
BindingDB Entry DOI: 10.7270/Q2GM85SK
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM82138
PNG
(N-({1-[2-(morpholin-4-yl)ethyl]-1H-indol-3-yl}meth...)
Show SMILES C(Cn1cc(CNc2cccc3ccccc23)c2ccccc12)N1CCOCC1
Show InChI InChI=1S/C25H27N3O/c1-2-8-22-20(6-1)7-5-10-24(22)26-18-21-19-28(25-11-4-3-9-23(21)25)13-12-27-14-16-29-17-15-27/h1-11,19,26H,12-18H2
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PubMed
49.4 -41.7n/an/an/an/an/a7.425



Università di Napoli Federico II



Assay Description
CB1 competitive assay were performed in rat cerebellar membranes using [3H]WIN 55212-2 from Perkin-Elmer as a radioligand.


Chem Biol Drug Des 75: 106-14 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00910.x
BindingDB Entry DOI: 10.7270/Q2GM85SK
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM82136
PNG
(5-Substituted derivative, 6)
Show SMILES Cc1ccc2N(CCN3CCOCC3)C(=O)\C(=N/c3cccc4ccccc34)c2c1
Show InChI InChI=1S/C25H25N3O2/c1-18-9-10-23-21(17-18)24(25(29)28(23)12-11-27-13-15-30-16-14-27)26-22-8-4-6-19-5-2-3-7-20(19)22/h2-10,17H,11-16H2,1H3/b26-24-
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69.6 -40.9n/an/an/an/an/a7.425



Università di Napoli Federico II



Assay Description
CB1 competitive assay were performed in rat cerebellar membranes using [3H]WIN 55212-2 from Perkin-Elmer as a radioligand.


Chem Biol Drug Des 75: 106-14 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00910.x
BindingDB Entry DOI: 10.7270/Q2GM85SK
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM82132
PNG
(5-Substituted derivative, 2)
Show SMILES COc1ccc(cc1)\N=C1/C(=O)N(CCN2CCOCC2)c2ccc(Cl)cc12
Show InChI InChI=1S/C21H22ClN3O3/c1-27-17-5-3-16(4-6-17)23-20-18-14-15(22)2-7-19(18)25(21(20)26)9-8-24-10-12-28-13-11-24/h2-7,14H,8-13H2,1H3/b23-20-
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74.6 -40.7n/an/an/an/an/a7.425



Università di Napoli Federico II



Assay Description
CB1 competitive assay were performed in rat cerebellar membranes using [3H]WIN 55212-2 from Perkin-Elmer as a radioligand.


Chem Biol Drug Des 75: 106-14 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00910.x
BindingDB Entry DOI: 10.7270/Q2GM85SK
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM82131
PNG
(3-(Arylimino)-1-(2-morpholin-4-yl-ethyl)-1,3-dihyd...)
Show SMILES COc1ccc(cc1)\N=C1/C(=O)N(CCN2CCOCC2)c2ccccc12
Show InChI InChI=1S/C21H23N3O3/c1-26-17-8-6-16(7-9-17)22-20-18-4-2-3-5-19(18)24(21(20)25)11-10-23-12-14-27-15-13-23/h2-9H,10-15H2,1H3/b22-20-
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311 -37.1n/an/an/an/an/a7.425



Università di Napoli Federico II



Assay Description
CB1 competitive assay were performed in rat cerebellar membranes using [3H]WIN 55212-2 from Perkin-Elmer as a radioligand.


Chem Biol Drug Des 75: 106-14 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00910.x
BindingDB Entry DOI: 10.7270/Q2GM85SK
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM82133
PNG
(5-Substituted derivative, 3)
Show SMILES COc1ccc(cc1)\N=C1/C(=O)N(CCN2CCOCC2)c2ccc(C)cc12
Show InChI InChI=1S/C22H25N3O3/c1-16-3-8-20-19(15-16)21(23-17-4-6-18(27-2)7-5-17)22(26)25(20)10-9-24-11-13-28-14-12-24/h3-8,15H,9-14H2,1-2H3/b23-21-
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390 -36.6n/an/an/an/an/a7.425



Università di Napoli Federico II



Assay Description
CB1 competitive assay were performed in rat cerebellar membranes using [3H]WIN 55212-2 from Perkin-Elmer as a radioligand.


Chem Biol Drug Des 75: 106-14 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00910.x
BindingDB Entry DOI: 10.7270/Q2GM85SK
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM82134
PNG
(3-(Arylimino)-1-(2-morpholin-4-yl-ethyl)-1,3-dihyd...)
Show SMILES O=C1N(CCN2CCOCC2)c2ccccc2\C1=N\c1cccc2ccccc12
Show InChI InChI=1S/C24H23N3O2/c28-24-23(25-21-10-5-7-18-6-1-2-8-19(18)21)20-9-3-4-11-22(20)27(24)13-12-26-14-16-29-17-15-26/h1-11H,12-17H2/b25-23-
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553 -35.7n/an/an/an/an/a7.425



Università di Napoli Federico II



Assay Description
CB1 competitive assay were performed in rat cerebellar membranes using [3H]WIN 55212-2 from Perkin-Elmer as a radioligand.


Chem Biol Drug Des 75: 106-14 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00910.x
BindingDB Entry DOI: 10.7270/Q2GM85SK
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50427868
PNG
(CHEMBL2326366)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(OCCF)cc1
Show InChI InChI=1S/C22H19FO5S/c23-13-14-28-19-9-5-16(6-10-19)17-7-11-20(12-8-17)29(26,27)21-4-2-1-3-18(21)15-22(24)25/h1-12H,13-15H2,(H,24,25)
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n/an/a 16n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of MMP-2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50427868
PNG
(CHEMBL2326366)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(OCCF)cc1
Show InChI InChI=1S/C22H19FO5S/c23-13-14-28-19-9-5-16(6-10-19)17-7-11-20(12-8-17)29(26,27)21-4-2-1-3-18(21)15-22(24)25/h1-12H,13-15H2,(H,24,25)
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n/an/a 22n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of MMP-13 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50427868
PNG
(CHEMBL2326366)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(OCCF)cc1
Show InChI InChI=1S/C22H19FO5S/c23-13-14-28-19-9-5-16(6-10-19)17-7-11-20(12-8-17)29(26,27)21-4-2-1-3-18(21)15-22(24)25/h1-12H,13-15H2,(H,24,25)
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n/an/a 44n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of MMP-12 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50427869
PNG
(CHEMBL2326365)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)CF)cc1
Show InChI InChI=1S/C22H18FNO5S/c23-14-21(25)24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)30(28,29)20-4-2-1-3-17(20)13-22(26)27/h1-12H,13-14H2,(H,24,25)(H,26,27)
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n/an/a 61n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of MMP-2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50427868
PNG
(CHEMBL2326366)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(OCCF)cc1
Show InChI InChI=1S/C22H19FO5S/c23-13-14-28-19-9-5-16(6-10-19)17-7-11-20(12-8-17)29(26,27)21-4-2-1-3-18(21)15-22(24)25/h1-12H,13-15H2,(H,24,25)
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n/an/a 107n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of MMP-9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50427869
PNG
(CHEMBL2326365)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)CF)cc1
Show InChI InChI=1S/C22H18FNO5S/c23-14-21(25)24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)30(28,29)20-4-2-1-3-17(20)13-22(26)27/h1-12H,13-14H2,(H,24,25)(H,26,27)
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n/an/a 220n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of MMP-13 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50427870
PNG
(CHEMBL2326364)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H15FO4S/c21-17-9-5-14(6-10-17)15-7-11-18(12-8-15)26(24,25)19-4-2-1-3-16(19)13-20(22)23/h1-12H,13H2,(H,22,23)
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n/an/a 230n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of MMP-2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50427870
PNG
(CHEMBL2326364)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H15FO4S/c21-17-9-5-14(6-10-17)15-7-11-18(12-8-15)26(24,25)19-4-2-1-3-16(19)13-20(22)23/h1-12H,13H2,(H,22,23)
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n/an/a 386n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of MMP-13 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50427870
PNG
(CHEMBL2326364)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H15FO4S/c21-17-9-5-14(6-10-17)15-7-11-18(12-8-15)26(24,25)19-4-2-1-3-16(19)13-20(22)23/h1-12H,13H2,(H,22,23)
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n/an/a 400n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of MMP-12 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50427869
PNG
(CHEMBL2326365)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)CF)cc1
Show InChI InChI=1S/C22H18FNO5S/c23-14-21(25)24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)30(28,29)20-4-2-1-3-17(20)13-22(26)27/h1-12H,13-14H2,(H,24,25)(H,26,27)
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n/an/a 500n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of MMP-12 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50427869
PNG
(CHEMBL2326365)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)CF)cc1
Show InChI InChI=1S/C22H18FNO5S/c23-14-21(25)24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)30(28,29)20-4-2-1-3-17(20)13-22(26)27/h1-12H,13-14H2,(H,24,25)(H,26,27)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of MMP-9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14


(Homo sapiens (Human))
BDBM50427868
PNG
(CHEMBL2326366)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(OCCF)cc1
Show InChI InChI=1S/C22H19FO5S/c23-13-14-28-19-9-5-16(6-10-19)17-7-11-20(12-8-17)29(26,27)21-4-2-1-3-18(21)15-22(24)25/h1-12H,13-15H2,(H,24,25)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP-14 catalytic domain using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric a...


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50427870
PNG
(CHEMBL2326364)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H15FO4S/c21-17-9-5-14(6-10-17)15-7-11-18(12-8-15)26(24,25)19-4-2-1-3-16(19)13-20(22)23/h1-12H,13H2,(H,22,23)
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n/an/a 3.60E+3n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of MMP-9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14


(Homo sapiens (Human))
BDBM50427869
PNG
(CHEMBL2326365)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)CF)cc1
Show InChI InChI=1S/C22H18FNO5S/c23-14-21(25)24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)30(28,29)20-4-2-1-3-17(20)13-22(26)27/h1-12H,13-14H2,(H,24,25)(H,26,27)
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n/an/a 4.60E+3n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP-14 catalytic domain using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric a...


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14


(Homo sapiens (Human))
BDBM50427870
PNG
(CHEMBL2326364)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H15FO4S/c21-17-9-5-14(6-10-17)15-7-11-18(12-8-15)26(24,25)19-4-2-1-3-16(19)13-20(22)23/h1-12H,13H2,(H,22,23)
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n/an/a 4.80E+3n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP-14 catalytic domain using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric a...


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50427869
PNG
(CHEMBL2326365)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)CF)cc1
Show InChI InChI=1S/C22H18FNO5S/c23-14-21(25)24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)30(28,29)20-4-2-1-3-17(20)13-22(26)27/h1-12H,13-14H2,(H,24,25)(H,26,27)
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n/an/a 6.10E+3n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of MMP-1 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50427869
PNG
(CHEMBL2326365)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)CF)cc1
Show InChI InChI=1S/C22H18FNO5S/c23-14-21(25)24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)30(28,29)20-4-2-1-3-17(20)13-22(26)27/h1-12H,13-14H2,(H,24,25)(H,26,27)
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n/an/a 6.80E+3n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of MMP-3 (unknown origin) using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys-(Dnp)-NH2 as substrate after 4 hrs by fluorometric assay


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50427868
PNG
(CHEMBL2326366)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(OCCF)cc1
Show InChI InChI=1S/C22H19FO5S/c23-13-14-28-19-9-5-16(6-10-19)17-7-11-20(12-8-17)29(26,27)21-4-2-1-3-18(21)15-22(24)25/h1-12H,13-15H2,(H,24,25)
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n/an/a 7.10E+3n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of MMP-3 (unknown origin) using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys-(Dnp)-NH2 as substrate after 4 hrs by fluorometric assay


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50427870
PNG
(CHEMBL2326364)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H15FO4S/c21-17-9-5-14(6-10-17)15-7-11-18(12-8-15)26(24,25)19-4-2-1-3-16(19)13-20(22)23/h1-12H,13H2,(H,22,23)
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n/an/a 1.15E+4n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of MMP-1 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50427868
PNG
(CHEMBL2326366)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(OCCF)cc1
Show InChI InChI=1S/C22H19FO5S/c23-13-14-28-19-9-5-16(6-10-19)17-7-11-20(12-8-17)29(26,27)21-4-2-1-3-18(21)15-22(24)25/h1-12H,13-15H2,(H,24,25)
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n/an/a 1.85E+4n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of MMP-1 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Beta-2-microglobulin


(Homo sapiens (Human))
BDBM52947
PNG
((2Z,4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl...)
Show SMILES C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C2C(=O)c2c(O)cccc12
Show InChI InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,12-15,17,25,27,32H,1-3H3,(H2,23,31)/t7-,10+,12?,13?,14+,15-,17-,22-/m0/s1
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n/an/a 4.70E+4n/an/an/an/a7.437



University of Pavia



Assay Description
Inhibition of wild type beta-m fibrillogenesis tetracycline congeners and was follow by thioflavin fluorescence assay.


J Biol Chem 286: 2121-31 (2011)


Article DOI: 10.1074/jbc.M110.178376
BindingDB Entry DOI: 10.7270/Q2542M6F
More data for this
Ligand-Target Pair
Beta-2-microglobulin


(Homo sapiens (Human))
BDBM92397
PNG
(4-epi-oxytetracycline)
Show SMILES CN(C)[C@@H]1C2C(O)C3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
Show InChI InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,10-14,17,25,28,32-33H,1-3H3,(H2,23,31)/t10?,11?,12?,13?,14-,17?,21-,22+/m1/s1
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n/an/a 4.90E+4n/an/an/an/a7.437



University of Pavia



Assay Description
Inhibition of wild type beta-m fibrillogenesis tetracycline congeners and was follow by thioflavin fluorescence assay.


J Biol Chem 286: 2121-31 (2011)


Article DOI: 10.1074/jbc.M110.178376
BindingDB Entry DOI: 10.7270/Q2542M6F
More data for this
Ligand-Target Pair
Beta-2-microglobulin


(Homo sapiens (Human))
BDBM37536
PNG
((2E,4S,4aR,5S,5aR,6S,12aS)-2-[amino(hydroxy)methyl...)
Show SMILES CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
Show InChI InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,10-14,17,25,28,32-33H,1-3H3,(H2,23,31)/t10?,11?,12-,13-,14+,17+,21-,22+/m1/s1
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n/an/a 6.30E+4n/an/an/an/a7.437



University of Pavia



Assay Description
Inhibition of wild type beta-m fibrillogenesis tetracycline congeners and was follow by thioflavin fluorescence assay.


J Biol Chem 286: 2121-31 (2011)


Article DOI: 10.1074/jbc.M110.178376
BindingDB Entry DOI: 10.7270/Q2542M6F
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50427870
PNG
(CHEMBL2326364)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H15FO4S/c21-17-9-5-14(6-10-17)15-7-11-18(12-8-15)26(24,25)19-4-2-1-3-16(19)13-20(22)23/h1-12H,13H2,(H,22,23)
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n/an/a 6.70E+4n/an/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Inhibition of MMP-3 (unknown origin) using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys-(Dnp)-NH2 as substrate after 4 hrs by fluorometric assay


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Beta-2-microglobulin


(Homo sapiens (Human))
BDBM55038
PNG
((2E,4S,4aR,5S,5aR,12aS)-2-[amino(hydroxy)methylene...)
Show SMILES CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4C3=C)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
Show InChI InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,12-15,17,25,27,32H,1H2,2-3H3,(H2,23,31)/t10-,12?,13?,14-,15+,17+,22+/m1/s1
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n/an/a 6.90E+4n/an/an/an/a7.437



University of Pavia



Assay Description
Inhibition of wild type beta-m fibrillogenesis tetracycline congeners and was follow by thioflavin fluorescence assay.


J Biol Chem 286: 2121-31 (2011)


Article DOI: 10.1074/jbc.M110.178376
BindingDB Entry DOI: 10.7270/Q2542M6F
More data for this
Ligand-Target Pair
Beta-2-microglobulin


(Homo sapiens (Human))
BDBM92395
PNG
(Meclocycline)
Show SMILES CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)ccc(Cl)c4C3=C)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
Show InChI InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,12-15,17,26,28,33H,1H2,2-3H3,(H2,24,32)/t10-,12?,13?,14-,15+,17+,22+/m1/s1
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n/an/a 9.80E+4n/an/an/an/a7.437



University of Pavia



Assay Description
Inhibition of wild type beta-m fibrillogenesis tetracycline congeners and was follow by thioflavin fluorescence assay.


J Biol Chem 286: 2121-31 (2011)


Article DOI: 10.1074/jbc.M110.178376
BindingDB Entry DOI: 10.7270/Q2542M6F
More data for this
Ligand-Target Pair
Beta-2-microglobulin


(Homo sapiens (Human))
BDBM92398
PNG
(Rolitetracycline)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(=O)NCN2CCCC2)C1=O
Show InChI InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,18-20,31,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,18?,19?,20-,26+,27-/m0/s1
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n/an/a 1.36E+5n/an/an/an/a7.437



University of Pavia



Assay Description
Inhibition of wild type beta-m fibrillogenesis tetracycline congeners and was follow by thioflavin fluorescence assay.


J Biol Chem 286: 2121-31 (2011)


Article DOI: 10.1074/jbc.M110.178376
BindingDB Entry DOI: 10.7270/Q2542M6F
More data for this
Ligand-Target Pair
Beta-2-microglobulin


(Homo sapiens (Human))
BDBM92399
PNG
(Anhydrochlortetracycline)
Show SMILES CN(C)[C@H]1[C@@H]2Cc3c(C)c4c(Cl)ccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
Show InChI InChI=1S/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,15-16,26-27,32H,6H2,1-3H3,(H2,24,31)/t9-,15?,16-,22-/m0/s1
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n/an/a 1.36E+5n/an/an/an/a7.437



University of Pavia



Assay Description
Inhibition of wild type beta-m fibrillogenesis tetracycline congeners and was follow by thioflavin fluorescence assay.


J Biol Chem 286: 2121-31 (2011)


Article DOI: 10.1074/jbc.M110.178376
BindingDB Entry DOI: 10.7270/Q2542M6F
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50427868
PNG
(CHEMBL2326366)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(OCCF)cc1
Show InChI InChI=1S/C22H19FO5S/c23-13-14-28-19-9-5-16(6-10-19)17-7-11-20(12-8-17)29(26,27)21-4-2-1-3-18(21)15-22(24)25/h1-12H,13-15H2,(H,24,25)
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n/an/an/a 15n/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Binding affinity to MMP-2 (unknown origin)


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Albumin


(Homo sapiens (Human))
BDBM50427869
PNG
(CHEMBL2326365)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)CF)cc1
Show InChI InChI=1S/C22H18FNO5S/c23-14-21(25)24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)30(28,29)20-4-2-1-3-17(20)13-22(26)27/h1-12H,13-14H2,(H,24,25)(H,26,27)
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n/an/an/a 1.00E+4n/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin by 19F NMR titration assay


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair
Albumin


(Homo sapiens (Human))
BDBM50427868
PNG
(CHEMBL2326366)
Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(OCCF)cc1
Show InChI InChI=1S/C22H19FO5S/c23-13-14-28-19-9-5-16(6-10-19)17-7-11-20(12-8-17)29(26,27)21-4-2-1-3-18(21)15-22(24)25/h1-12H,13-15H2,(H,24,25)
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n/an/an/a 1.40E+5n/an/an/an/an/a



Universit£ del Piemonte Orientale"Amedeo Avogadro"

Curated by ChEMBL


Assay Description
Binding affinity to human serum albumin by 19F NMR titration assay


J Med Chem 56: 2676-89 (2013)


Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH
More data for this
Ligand-Target Pair