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PubMed code 20053563

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50310255
PNG
(CHEMBL592228 | epicatechin-(4beta-6)-epicatechin-(...)
Show SMILES O[C@@H]1Cc2c(O)cc(O)c(C3[C@@H](O)[C@H](Oc4cc(O)c([C@@H]5[C@@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C45H38O18/c46-18-10-27(54)33-31(11-18)61-43(16-2-5-21(48)25(52)8-16)40(59)37(33)34-29(56)14-32-36(39(34)58)38(41(60)44(62-32)17-3-6-22(49)26(53)9-17)35-28(55)13-23(50)19-12-30(57)42(63-45(19)35)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-38,40-44,46-60H,12H2/t30-,37-,38?,40-,41-,42-,43-,44-/m1/s1
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n/an/a 400n/an/an/an/an/an/a



Wonkwang University Sanbon Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human rheumatoid synovial fibroblasts gelatinase A after 30 mins by fluorescence plate reader

Bioorg Med Chem Lett 20: 991-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.059
BindingDB Entry DOI: 10.7270/Q2NP24J0
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50310255
PNG
(CHEMBL592228 | epicatechin-(4beta-6)-epicatechin-(...)
Show SMILES O[C@@H]1Cc2c(O)cc(O)c(C3[C@@H](O)[C@H](Oc4cc(O)c([C@@H]5[C@@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C45H38O18/c46-18-10-27(54)33-31(11-18)61-43(16-2-5-21(48)25(52)8-16)40(59)37(33)34-29(56)14-32-36(39(34)58)38(41(60)44(62-32)17-3-6-22(49)26(53)9-17)35-28(55)13-23(50)19-12-30(57)42(63-45(19)35)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-38,40-44,46-60H,12H2/t30-,37-,38?,40-,41-,42-,43-,44-/m1/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Wonkwang University Sanbon Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human neutrophils gelatinase B after 30 mins by fluorescence plate reader

Bioorg Med Chem Lett 20: 991-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.059
BindingDB Entry DOI: 10.7270/Q2NP24J0
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50170723
PNG
(1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide...)
Show SMILES NC(NC(N)=Nc1ccc(Cl)cc1)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1 |w:13.14,20.20,23.23,5.5|
Show InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
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n/an/a 7.63E+3n/an/an/an/an/an/a



Wonkwang University Sanbon Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human rheumatoid synovial fibroblasts gelatinase A after 30 mins by fluorescence plate reader

Bioorg Med Chem Lett 20: 991-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.059
BindingDB Entry DOI: 10.7270/Q2NP24J0
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50170723
PNG
(1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide...)
Show SMILES NC(NC(N)=Nc1ccc(Cl)cc1)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1 |w:13.14,20.20,23.23,5.5|
Show InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
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n/an/a 7.63E+3n/an/an/an/an/an/a



Wonkwang University Sanbon Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human neutrophils gelatinase B after 30 mins by fluorescence plate reader

Bioorg Med Chem Lett 20: 991-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.059
BindingDB Entry DOI: 10.7270/Q2NP24J0
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50310254
PNG
(CHEMBL592329 | epicatechin-(4beta-8)-epicatechin-(...)
Show SMILES O[C@@H]1Cc2c(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c(O)cc2O[C@@H]1c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,46-60H,12H2/t30-,37-,38+,40-,41-,42-,43-,44-/m1/s1
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n/an/a 1.24E+4n/an/an/an/an/an/a



Wonkwang University Sanbon Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human rheumatoid synovial fibroblasts gelatinase A after 30 mins by fluorescence plate reader

Bioorg Med Chem Lett 20: 991-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.059
BindingDB Entry DOI: 10.7270/Q2NP24J0
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50310254
PNG
(CHEMBL592329 | epicatechin-(4beta-8)-epicatechin-(...)
Show SMILES O[C@@H]1Cc2c(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c(O)cc2O[C@@H]1c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,46-60H,12H2/t30-,37-,38+,40-,41-,42-,43-,44-/m1/s1
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n/an/a 2.73E+4n/an/an/an/an/an/a



Wonkwang University Sanbon Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human neutrophils gelatinase B after 30 mins by fluorescence plate reader

Bioorg Med Chem Lett 20: 991-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.059
BindingDB Entry DOI: 10.7270/Q2NP24J0
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50240460
PNG
((2R,3R,4R,2'R,3'R,4'S,2''R,3''R)-2,2',2''-Tris-(3,...)
Show SMILES O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1
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n/an/a 3.14E+4n/an/an/an/an/an/a



Wonkwang University Sanbon Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human rheumatoid synovial fibroblasts gelatinase A after 30 mins by fluorescence plate reader

Bioorg Med Chem Lett 20: 991-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.059
BindingDB Entry DOI: 10.7270/Q2NP24J0
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50310256
PNG
(CHEMBL592373 | epicatechin-(4beta-8)-epicatechin-(...)
Show SMILES O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6c([C@@H]7[C@@H](O)[C@H](Oc8cc(O)cc(O)c78)c7ccc(O)c(O)c7)c(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C75H62O30/c76-28-16-41(88)51-50(17-28)101-68(24-2-7-31(78)37(84)12-24)63(97)59(51)53-43(90)20-45(92)55-61(65(99)70(103-73(53)55)26-4-9-33(80)39(86)14-26)57-47(94)22-48(95)58-62(66(100)71(105-75(57)58)27-5-10-34(81)40(87)15-27)56-46(93)21-44(91)54-60(64(98)69(104-74(54)56)25-3-8-32(79)38(85)13-25)52-42(89)19-35(82)29-18-49(96)67(102-72(29)52)23-1-6-30(77)36(83)11-23/h1-17,19-22,49,59-71,76-100H,18H2/t49-,59-,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-/m1/s1
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n/an/a 3.92E+4n/an/an/an/an/an/a



Wonkwang University Sanbon Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human neutrophils gelatinase B after 30 mins by fluorescence plate reader

Bioorg Med Chem Lett 20: 991-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.059
BindingDB Entry DOI: 10.7270/Q2NP24J0
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50310256
PNG
(CHEMBL592373 | epicatechin-(4beta-8)-epicatechin-(...)
Show SMILES O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6c([C@@H]7[C@@H](O)[C@H](Oc8cc(O)cc(O)c78)c7ccc(O)c(O)c7)c(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C75H62O30/c76-28-16-41(88)51-50(17-28)101-68(24-2-7-31(78)37(84)12-24)63(97)59(51)53-43(90)20-45(92)55-61(65(99)70(103-73(53)55)26-4-9-33(80)39(86)14-26)57-47(94)22-48(95)58-62(66(100)71(105-75(57)58)27-5-10-34(81)40(87)15-27)56-46(93)21-44(91)54-60(64(98)69(104-74(54)56)25-3-8-32(79)38(85)13-25)52-42(89)19-35(82)29-18-49(96)67(102-72(29)52)23-1-6-30(77)36(83)11-23/h1-17,19-22,49,59-71,76-100H,18H2/t49-,59-,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-/m1/s1
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n/an/a 4.32E+4n/an/an/an/an/an/a



Wonkwang University Sanbon Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human rheumatoid synovial fibroblasts gelatinase A after 30 mins by fluorescence plate reader

Bioorg Med Chem Lett 20: 991-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.059
BindingDB Entry DOI: 10.7270/Q2NP24J0
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50240460
PNG
((2R,3R,4R,2'R,3'R,4'S,2''R,3''R)-2,2',2''-Tris-(3,...)
Show SMILES O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1
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n/an/a 5.32E+4n/an/an/an/an/an/a



Wonkwang University Sanbon Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human neutrophils gelatinase B after 30 mins by fluorescence plate reader

Bioorg Med Chem Lett 20: 991-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.059
BindingDB Entry DOI: 10.7270/Q2NP24J0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%