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PubMed code 11708926

Compile data set for download or QSAR
Found 84 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
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106655
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:16.15|
Show InChI InChI=1S/C20H34N8O6S/c1-4-6-16(27(32)12-29)14(11-13(2)3)17(30)24-15(18(31)25-20-23-9-10-35-20)7-5-8-22-19(21)26-28(33)34/h9-10,12-16,32H,4-8,11H2,1-3H3,(H,24,30)(H3,21,22,26)(H,23,25,31)/t14-,15+,16+/m1/s1
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n/an/a 4.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106652
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES NC(N[N+]([O-])=O)=NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)[C@H](CCC(F)(F)F)N(O)C=O)C(=O)Nc1nccs1 |w:6.6|
Show InChI InChI=1S/C23H35F3N8O6S/c24-23(25,26)9-8-18(33(38)14-35)16(13-15-5-2-1-3-6-15)19(36)30-17(20(37)31-22-29-11-12-41-22)7-4-10-28-21(27)32-34(39)40/h11-12,14-18,38H,1-10,13H2,(H,30,36)(H3,27,28,32)(H,29,31,37)/t16-,17+,18+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106653
PNG
((2R,3R)-N-{(1S,2R)-4-Nitroguanyl-2-methyl-1-[(1,3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:17.16|
Show InChI InChI=1S/C21H36N8O6S/c1-5-6-16(28(33)12-30)15(11-13(2)3)18(31)25-17(19(32)26-21-24-9-10-36-21)14(4)7-8-23-20(22)27-29(34)35/h9-10,12-17,33H,5-8,11H2,1-4H3,(H,25,31)(H3,22,23,27)(H,24,26,32)/t14-,15-,16+,17+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106651
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-hexanoic acid ...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1)N(O)C=O |w:17.16|
Show InChI InChI=1S/C22H39N7O6S2/c1-6-7-17(29(33)13-30)16(12-14(2)3)19(31)26-18(20(32)27-22-25-10-11-36-22)15(4)8-9-24-21(23)28-37(5,34)35/h10-11,13-18,33H,6-9,12H2,1-5H3,(H,26,31)(H3,23,24,28)(H,25,27,32)/t15-,16-,17+,18+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106667
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-hexanoic acid ...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O |w:16.15|
Show InChI InChI=1S/C25H38N8O6S2/c1-4-8-20(33(37)16-34)18(15-17(2)3)22(35)30-19(23(36)31-25-29-13-14-40-25)9-7-12-28-24(26)32-41(38,39)21-10-5-6-11-27-21/h5-6,10-11,13-14,16-20,37H,4,7-9,12,15H2,1-3H3,(H,30,35)(H3,26,28,32)(H,29,31,36)/t18-,19+,20+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106658
PNG
(3-(Formyl-hydroxy-amino)-2-(4-methyl-cyclohexylmet...)
Show SMILES CCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O |w:20.20,wU:4.13,wD:16.16,3.43,(1.95,-20.75,;1.95,-19.22,;3.28,-18.45,;3.28,-16.92,;4.62,-16.15,;4.62,-14.62,;5.38,-13.28,;6.92,-13.25,;7.68,-11.92,;6.91,-10.58,;7.67,-9.24,;5.36,-10.6,;4.59,-11.94,;5.94,-16.92,;5.94,-18.45,;7.28,-16.15,;8.62,-16.92,;8.62,-18.45,;9.95,-19.23,;9.95,-20.77,;11.27,-21.53,;11.27,-23.08,;12.61,-23.85,;9.95,-23.85,;9.95,-25.39,;11.5,-25.39,;8.42,-25.39,;9.97,-26.93,;11.29,-27.69,;11.29,-29.22,;9.98,-30.01,;8.64,-29.25,;8.64,-27.7,;9.95,-16.15,;9.95,-14.62,;11.27,-16.92,;12.61,-16.15,;14.02,-16.76,;15.05,-15.63,;14.27,-14.29,;12.77,-14.61,;1.95,-16.15,;.62,-16.92,;1.95,-14.62,;3.28,-13.83,)|
Show InChI InChI=1S/C29H44N8O6S2/c1-3-7-24(37(41)19-38)22(18-21-12-10-20(2)11-13-21)26(39)34-23(27(40)35-29-33-16-17-44-29)8-6-15-32-28(30)36-45(42,43)25-9-4-5-14-31-25/h4-5,9,14,16-17,19-24,41H,3,6-8,10-13,15,18H2,1-2H3,(H,34,39)(H3,30,32,36)(H,33,35,40)/t20?,21?,22-,23+,24+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106668
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-2-[((2R)-2-{(1S)-1-[...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@@H]([C@H](C)CCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1 |w:19.18|
Show InChI InChI=1S/C19H32N8O6S/c1-11(2)9-14(13(4)26(31)10-28)16(29)23-15(17(30)24-19-22-7-8-34-19)12(3)5-6-21-18(20)25-27(32)33/h7-8,10-15,31H,5-6,9H2,1-4H3,(H,23,29)(H3,20,21,25)(H,22,24,30)/t12-,13+,14-,15+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106656
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-hexanoic acid ...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1)N(O)C=O |w:16.15|
Show InChI InChI=1S/C21H37N7O6S2/c1-5-7-17(28(32)13-29)15(12-14(2)3)18(30)25-16(19(31)26-21-24-10-11-35-21)8-6-9-23-20(22)27-36(4,33)34/h10-11,13-17,32H,5-9,12H2,1-4H3,(H,25,30)(H3,22,23,27)(H,24,26,31)/t15-,16+,17+/m1/s1
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n/an/a 7.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106664
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CC(C)[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:20.20,wU:4.13,wD:3.36,16.16,(1.62,-19.44,;2.95,-18.67,;4.28,-19.44,;2.95,-17.13,;4.28,-16.36,;4.28,-14.82,;5.05,-13.49,;4.25,-12.16,;5.02,-10.81,;6.56,-10.79,;7.33,-9.46,;7.35,-12.13,;6.59,-13.47,;5.61,-17.13,;5.61,-18.67,;6.95,-16.36,;8.28,-17.13,;8.28,-18.67,;9.62,-19.44,;9.62,-20.98,;10.95,-21.75,;10.95,-23.29,;12.28,-24.06,;9.62,-24.06,;9.62,-25.6,;8.28,-26.37,;10.95,-26.37,;9.62,-16.36,;9.62,-14.82,;10.95,-17.13,;12.28,-16.36,;13.7,-16.97,;14.72,-15.84,;13.95,-14.5,;12.44,-14.82,;1.62,-16.36,;.29,-17.13,;1.62,-14.82,;2.95,-14.05,)|
Show InChI InChI=1S/C24H40N8O6S/c1-15(2)20(31(36)14-33)18(13-17-8-6-16(3)7-9-17)21(34)28-19(22(35)29-24-27-11-12-39-24)5-4-10-26-23(25)30-32(37)38/h11-12,14-20,36H,4-10,13H2,1-3H3,(H,28,34)(H3,25,26,30)(H,27,29,35)/t16?,17?,18-,19+,20+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106663
PNG
(6,6,6-Trifluoro-3-(formyl-hydroxy-amino)-2-isobuty...)
Show SMILES CC(C)C[C@H]([C@H](CCC(F)(F)F)N(O)C=O)C(=O)N[C@@H]([C@H](C)CCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1 |w:24.23|
Show InChI InChI=1S/C22H36F3N7O6S2/c1-13(2)11-15(16(32(36)12-33)5-7-22(23,24)25)18(34)29-17(19(35)30-21-28-9-10-39-21)14(3)6-8-27-20(26)31-40(4,37)38/h9-10,12-17,36H,5-8,11H2,1-4H3,(H,29,34)(H3,26,27,31)(H,28,30,35)/t14-,15-,16+,17+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106659
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:19.19|
Show InChI InChI=1S/C23H38N8O6S/c1-2-7-19(30(35)15-32)17(14-16-8-4-3-5-9-16)20(33)27-18(21(34)28-23-26-12-13-38-23)10-6-11-25-22(24)29-31(36)37/h12-13,15-19,35H,2-11,14H2,1H3,(H,27,33)(H3,24,25,29)(H,26,28,34)/t17-,18+,19+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106657
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-4-methyl-penta...)
Show SMILES CC(C)C[C@H]([C@H](C(C)C)N(O)C=O)C(=O)N[C@@H]([C@H](C)CCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1 |w:21.20|
Show InChI InChI=1S/C22H39N7O6S2/c1-13(2)11-16(18(14(3)4)29(33)12-30)19(31)26-17(20(32)27-22-25-9-10-36-22)15(5)7-8-24-21(23)28-37(6,34)35/h9-10,12-18,33H,7-8,11H2,1-6H3,(H,26,31)(H3,23,24,28)(H,25,27,32)/t15-,16-,17+,18+/m1/s1
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n/an/a 8.10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106654
PNG
(2-[1-(Formyl-hydroxy-amino)-ethyl]-4-methyl-pentan...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@@H]([C@H](C)CCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1 |w:19.18|
Show InChI InChI=1S/C20H35N7O6S2/c1-12(2)10-15(14(4)27(31)11-28)17(29)24-16(18(30)25-20-23-8-9-34-20)13(3)6-7-22-19(21)26-35(5,32)33/h8-9,11-16,31H,6-7,10H2,1-5H3,(H,24,29)(H3,21,22,26)(H,23,25,30)/t13-,14+,15-,16+/m1/s1
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n/an/a 8.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106670
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:20.20,wU:4.13,wD:16.16,3.36,(1.62,-20.98,;1.62,-19.44,;2.95,-18.67,;2.95,-17.13,;4.28,-16.36,;4.28,-14.82,;5.05,-13.49,;4.25,-12.16,;5.02,-10.81,;6.56,-10.79,;7.33,-9.46,;7.35,-12.13,;6.59,-13.47,;5.61,-17.13,;5.61,-18.67,;6.95,-16.36,;8.28,-17.13,;8.28,-18.67,;9.62,-19.44,;9.62,-20.98,;10.95,-21.75,;10.95,-23.29,;12.28,-24.06,;9.62,-24.06,;9.62,-25.6,;8.28,-26.37,;10.95,-26.37,;9.62,-16.36,;9.62,-14.82,;10.95,-17.13,;12.28,-16.36,;13.7,-16.97,;14.72,-15.84,;13.95,-14.5,;12.44,-14.82,;1.62,-16.36,;.29,-17.13,;1.62,-14.82,;2.95,-14.05,)|
Show InChI InChI=1S/C24H40N8O6S/c1-3-5-20(31(36)15-33)18(14-17-9-7-16(2)8-10-17)21(34)28-19(22(35)29-24-27-12-13-39-24)6-4-11-26-23(25)30-32(37)38/h12-13,15-20,36H,3-11,14H2,1-2H3,(H,28,34)(H3,25,26,30)(H,27,29,35)/t16?,17?,18-,19+,20+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106661
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CCC[C@@H]([C@@H](Cc1ccc(C)s1)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:19.19|
Show InChI InChI=1S/C22H32N8O6S2/c1-3-5-18(29(34)13-31)16(12-15-8-7-14(2)38-15)19(32)26-17(20(33)27-22-25-10-11-37-22)6-4-9-24-21(23)28-30(35)36/h7-8,10-11,13,16-18,34H,3-6,9,12H2,1-2H3,(H,26,32)(H3,23,24,28)(H,25,27,33)/t16-,17+,18+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106671
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-hexanoic acid ...)
Show SMILES CCC[C@@H]([C@@H](Cc1ccc(C)s1)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O |w:19.19|
Show InChI InChI=1S/C27H36N8O6S3/c1-3-7-22(35(39)17-36)20(16-19-11-10-18(2)43-19)24(37)32-21(25(38)33-27-31-14-15-42-27)8-6-13-30-26(28)34-44(40,41)23-9-4-5-12-29-23/h4-5,9-12,14-15,17,20-22,39H,3,6-8,13,16H2,1-2H3,(H,32,37)(H3,28,30,34)(H,31,33,38)/t20-,21+,22+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106660
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CC(C)C[C@H]([C@H](Cc1ccccc1)N(O)C=O)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1 |w:24.24|
Show InChI InChI=1S/C24H34N8O6S/c1-16(2)13-18(20(31(36)15-33)14-17-7-4-3-5-8-17)21(34)28-19(22(35)29-24-27-11-12-39-24)9-6-10-26-23(25)30-32(37)38/h3-5,7-8,11-12,15-16,18-20,36H,6,9-10,13-14H2,1-2H3,(H,28,34)(H3,25,26,30)(H,27,29,35)/t18-,19+,20+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106657
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-4-methyl-penta...)
Show SMILES CC(C)C[C@H]([C@H](C(C)C)N(O)C=O)C(=O)N[C@@H]([C@H](C)CCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1 |w:21.20|
Show InChI InChI=1S/C22H39N7O6S2/c1-13(2)11-16(18(14(3)4)29(33)12-30)19(31)26-17(20(32)27-22-25-9-10-36-22)15(5)7-8-24-21(23)28-37(6,34)35/h9-10,12-18,33H,7-8,11H2,1-6H3,(H,26,31)(H3,23,24,28)(H,25,27,32)/t15-,16-,17+,18+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106654
PNG
(2-[1-(Formyl-hydroxy-amino)-ethyl]-4-methyl-pentan...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@@H]([C@H](C)CCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1 |w:19.18|
Show InChI InChI=1S/C20H35N7O6S2/c1-12(2)10-15(14(4)27(31)11-28)17(29)24-16(18(30)25-20-23-8-9-34-20)13(3)6-7-22-19(21)26-35(5,32)33/h8-9,11-16,31H,6-7,10H2,1-5H3,(H,24,29)(H3,21,22,26)(H,23,25,30)/t13-,14+,15-,16+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106653
PNG
((2R,3R)-N-{(1S,2R)-4-Nitroguanyl-2-methyl-1-[(1,3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:17.16|
Show InChI InChI=1S/C21H36N8O6S/c1-5-6-16(28(33)12-30)15(11-13(2)3)18(31)25-17(19(32)26-21-24-9-10-36-21)14(4)7-8-23-20(22)27-29(34)35/h9-10,12-17,33H,5-8,11H2,1-4H3,(H,25,31)(H3,22,23,27)(H,24,26,32)/t14-,15-,16+,17+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106655
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:16.15|
Show InChI InChI=1S/C20H34N8O6S/c1-4-6-16(27(32)12-29)14(11-13(2)3)17(30)24-15(18(31)25-20-23-9-10-35-20)7-5-8-22-19(21)26-28(33)34/h9-10,12-16,32H,4-8,11H2,1-3H3,(H,24,30)(H3,21,22,26)(H,23,25,31)/t14-,15+,16+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106666
PNG
(3-(Formyl-hydroxy-amino)-4-methyl-2-(4-methyl-cycl...)
Show SMILES CC(C)[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1)N(O)C=O |w:20.20,wU:4.13,wD:16.16,3.37,(4.28,-19.44,;2.95,-18.67,;1.62,-19.44,;2.95,-17.13,;4.28,-16.36,;4.28,-14.82,;5.05,-13.49,;4.25,-12.16,;5.02,-10.81,;6.56,-10.79,;7.33,-9.46,;7.35,-12.13,;6.59,-13.47,;5.61,-17.13,;5.61,-18.67,;6.95,-16.36,;8.28,-17.13,;8.28,-18.67,;9.62,-19.44,;9.62,-20.98,;10.95,-21.75,;10.95,-23.29,;12.28,-24.06,;9.62,-24.06,;9.62,-25.6,;9.64,-27.14,;8.08,-25.6,;11.16,-25.6,;9.62,-16.36,;9.62,-14.82,;10.95,-17.13,;12.28,-16.36,;13.7,-16.97,;14.72,-15.84,;13.95,-14.5,;12.44,-14.82,;1.62,-16.36,;.29,-17.13,;1.62,-14.82,;2.95,-14.05,)|
Show InChI InChI=1S/C25H43N7O6S2/c1-16(2)21(32(36)15-33)19(14-18-9-7-17(3)8-10-18)22(34)29-20(23(35)30-25-28-12-13-39-25)6-5-11-27-24(26)31-40(4,37)38/h12-13,15-21,36H,5-11,14H2,1-4H3,(H,29,34)(H3,26,27,31)(H,28,30,35)/t17?,18?,19-,20+,21+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106662
PNG
(3-(Formyl-hydroxy-amino)-4-methyl-2-(4-methyl-cycl...)
Show SMILES CC(C)[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O |w:20.20,wU:4.13,wD:16.16,3.43,(1.95,-19.22,;3.28,-18.45,;4.62,-19.22,;3.28,-16.92,;4.62,-16.15,;4.62,-14.62,;5.38,-13.28,;6.92,-13.25,;7.68,-11.92,;6.91,-10.58,;7.67,-9.24,;5.36,-10.6,;4.59,-11.94,;5.94,-16.92,;5.94,-18.45,;7.28,-16.15,;8.62,-16.92,;8.62,-18.45,;9.95,-19.23,;9.95,-20.77,;11.27,-21.53,;11.27,-23.08,;12.61,-23.85,;9.95,-23.85,;9.95,-25.39,;11.5,-25.39,;8.42,-25.39,;9.97,-26.93,;11.29,-27.69,;11.29,-29.22,;9.98,-30.01,;8.64,-29.25,;8.64,-27.7,;9.95,-16.15,;9.95,-14.62,;11.27,-16.92,;12.61,-16.15,;14.02,-16.76,;15.05,-15.63,;14.27,-14.29,;12.77,-14.61,;1.95,-16.15,;.62,-16.92,;1.95,-14.62,;3.28,-13.83,)|
Show InChI InChI=1S/C29H44N8O6S2/c1-19(2)25(37(41)18-38)22(17-21-11-9-20(3)10-12-21)26(39)34-23(27(40)35-29-33-15-16-44-29)7-6-14-32-28(30)36-45(42,43)24-8-4-5-13-31-24/h4-5,8,13,15-16,18-23,25,41H,6-7,9-12,14,17H2,1-3H3,(H,34,39)(H3,30,32,36)(H,33,35,40)/t20?,21?,22-,23+,25+/m1/s1
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106663
PNG
(6,6,6-Trifluoro-3-(formyl-hydroxy-amino)-2-isobuty...)
Show SMILES CC(C)C[C@H]([C@H](CCC(F)(F)F)N(O)C=O)C(=O)N[C@@H]([C@H](C)CCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1 |w:24.23|
Show InChI InChI=1S/C22H36F3N7O6S2/c1-13(2)11-15(16(32(36)12-33)5-7-22(23,24)25)18(34)29-17(19(35)30-21-28-9-10-39-21)14(3)6-8-27-20(26)31-40(4,37)38/h9-10,12-17,36H,5-8,11H2,1-4H3,(H,29,34)(H3,26,27,31)(H,28,30,35)/t14-,15-,16+,17+/m1/s1
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n/an/a 17n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106654
PNG
(2-[1-(Formyl-hydroxy-amino)-ethyl]-4-methyl-pentan...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@@H]([C@H](C)CCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1 |w:19.18|
Show InChI InChI=1S/C20H35N7O6S2/c1-12(2)10-15(14(4)27(31)11-28)17(29)24-16(18(30)25-20-23-8-9-34-20)13(3)6-7-22-19(21)26-35(5,32)33/h8-9,11-16,31H,6-7,10H2,1-5H3,(H,24,29)(H3,21,22,26)(H,23,25,30)/t13-,14+,15-,16+/m1/s1
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n/an/a 18n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106668
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-2-[((2R)-2-{(1S)-1-[...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@@H]([C@H](C)CCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1 |w:19.18|
Show InChI InChI=1S/C19H32N8O6S/c1-11(2)9-14(13(4)26(31)10-28)16(29)23-15(17(30)24-19-22-7-8-34-19)12(3)5-6-21-18(20)25-27(32)33/h7-8,10-15,31H,5-6,9H2,1-4H3,(H,23,29)(H3,20,21,25)(H,22,24,30)/t12-,13+,14-,15+/m1/s1
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n/an/a 19n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106665
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-4-methyl-penta...)
Show SMILES CC(C)C[C@H]([C@H](C(C)C)N(O)C=O)C(=O)N[C@@H](CCCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1 |w:20.19|
Show InChI InChI=1S/C21H37N7O6S2/c1-13(2)11-15(17(14(3)4)28(32)12-29)18(30)25-16(19(31)26-21-24-9-10-35-21)7-6-8-23-20(22)27-36(5,33)34/h9-10,12-17,32H,6-8,11H2,1-5H3,(H,25,30)(H3,22,23,27)(H,24,26,31)/t15-,16+,17+/m1/s1
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n/an/a 21n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106665
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-4-methyl-penta...)
Show SMILES CC(C)C[C@H]([C@H](C(C)C)N(O)C=O)C(=O)N[C@@H](CCCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1 |w:20.19|
Show InChI InChI=1S/C21H37N7O6S2/c1-13(2)11-15(17(14(3)4)28(32)12-29)18(30)25-16(19(31)26-21-24-9-10-35-21)7-6-8-23-20(22)27-36(5,33)34/h9-10,12-17,32H,6-8,11H2,1-5H3,(H,25,30)(H3,22,23,27)(H,24,26,31)/t15-,16+,17+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106669
PNG
((2R)-5-Nitroguanyl-2-({(2R,3S)-2-(cyclohexylmethyl...)
Show SMILES NC(N[N+]([O-])=O)=NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)[C@H](C1CC1)N(O)C=O)C(=O)Nc1nccs1 |w:6.6|
Show InChI InChI=1S/C23H36N8O6S/c24-22(29-31(36)37)25-10-4-7-18(21(34)28-23-26-11-12-38-23)27-20(33)17(13-15-5-2-1-3-6-15)19(16-8-9-16)30(35)14-32/h11-12,14-19,35H,1-10,13H2,(H,27,33)(H3,24,25,29)(H,26,28,34)/t17-,18+,19+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106663
PNG
(6,6,6-Trifluoro-3-(formyl-hydroxy-amino)-2-isobuty...)
Show SMILES CC(C)C[C@H]([C@H](CCC(F)(F)F)N(O)C=O)C(=O)N[C@@H]([C@H](C)CCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1 |w:24.23|
Show InChI InChI=1S/C22H36F3N7O6S2/c1-13(2)11-15(16(32(36)12-33)5-7-22(23,24)25)18(34)29-17(19(35)30-21-28-9-10-39-21)14(3)6-8-27-20(26)31-40(4,37)38/h9-10,12-17,36H,5-8,11H2,1-4H3,(H,29,34)(H3,26,27,31)(H,28,30,35)/t14-,15-,16+,17+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106653
PNG
((2R,3R)-N-{(1S,2R)-4-Nitroguanyl-2-methyl-1-[(1,3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:17.16|
Show InChI InChI=1S/C21H36N8O6S/c1-5-6-16(28(33)12-30)15(11-13(2)3)18(31)25-17(19(32)26-21-24-9-10-36-21)14(4)7-8-23-20(22)27-29(34)35/h9-10,12-17,33H,5-8,11H2,1-4H3,(H,25,31)(H3,22,23,27)(H,24,26,32)/t14-,15-,16+,17+/m1/s1
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n/an/a 24n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106660
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CC(C)C[C@H]([C@H](Cc1ccccc1)N(O)C=O)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1 |w:24.24|
Show InChI InChI=1S/C24H34N8O6S/c1-16(2)13-18(20(31(36)15-33)14-17-7-4-3-5-8-17)21(34)28-19(22(35)29-24-27-11-12-39-24)9-6-10-26-23(25)30-32(37)38/h3-5,7-8,11-12,15-16,18-20,36H,6,9-10,13-14H2,1-2H3,(H,28,34)(H3,25,26,30)(H,27,29,35)/t18-,19+,20+/m1/s1
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n/an/a 26n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106655
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:16.15|
Show InChI InChI=1S/C20H34N8O6S/c1-4-6-16(27(32)12-29)14(11-13(2)3)17(30)24-15(18(31)25-20-23-9-10-35-20)7-5-8-22-19(21)26-28(33)34/h9-10,12-16,32H,4-8,11H2,1-3H3,(H,24,30)(H3,21,22,26)(H,23,25,31)/t14-,15+,16+/m1/s1
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n/an/a 31n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106660
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CC(C)C[C@H]([C@H](Cc1ccccc1)N(O)C=O)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1 |w:24.24|
Show InChI InChI=1S/C24H34N8O6S/c1-16(2)13-18(20(31(36)15-33)14-17-7-4-3-5-8-17)21(34)28-19(22(35)29-24-27-11-12-39-24)9-6-10-26-23(25)30-32(37)38/h3-5,7-8,11-12,15-16,18-20,36H,6,9-10,13-14H2,1-2H3,(H,28,34)(H3,25,26,30)(H,27,29,35)/t18-,19+,20+/m1/s1
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n/an/a 31n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106655
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:16.15|
Show InChI InChI=1S/C20H34N8O6S/c1-4-6-16(27(32)12-29)14(11-13(2)3)17(30)24-15(18(31)25-20-23-9-10-35-20)7-5-8-22-19(21)26-28(33)34/h9-10,12-16,32H,4-8,11H2,1-3H3,(H,24,30)(H3,21,22,26)(H,23,25,31)/t14-,15+,16+/m1/s1
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n/an/a 34n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106657
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-4-methyl-penta...)
Show SMILES CC(C)C[C@H]([C@H](C(C)C)N(O)C=O)C(=O)N[C@@H]([C@H](C)CCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1 |w:21.20|
Show InChI InChI=1S/C22H39N7O6S2/c1-13(2)11-16(18(14(3)4)29(33)12-30)19(31)26-17(20(32)27-22-25-9-10-36-22)15(5)7-8-24-21(23)28-37(6,34)35/h9-10,12-18,33H,7-8,11H2,1-6H3,(H,26,31)(H3,23,24,28)(H,25,27,32)/t15-,16-,17+,18+/m1/s1
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n/an/a 35n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106664
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CC(C)[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:20.20,wU:4.13,wD:3.36,16.16,(1.62,-19.44,;2.95,-18.67,;4.28,-19.44,;2.95,-17.13,;4.28,-16.36,;4.28,-14.82,;5.05,-13.49,;4.25,-12.16,;5.02,-10.81,;6.56,-10.79,;7.33,-9.46,;7.35,-12.13,;6.59,-13.47,;5.61,-17.13,;5.61,-18.67,;6.95,-16.36,;8.28,-17.13,;8.28,-18.67,;9.62,-19.44,;9.62,-20.98,;10.95,-21.75,;10.95,-23.29,;12.28,-24.06,;9.62,-24.06,;9.62,-25.6,;8.28,-26.37,;10.95,-26.37,;9.62,-16.36,;9.62,-14.82,;10.95,-17.13,;12.28,-16.36,;13.7,-16.97,;14.72,-15.84,;13.95,-14.5,;12.44,-14.82,;1.62,-16.36,;.29,-17.13,;1.62,-14.82,;2.95,-14.05,)|
Show InChI InChI=1S/C24H40N8O6S/c1-15(2)20(31(36)14-33)18(13-17-8-6-16(3)7-9-17)21(34)28-19(22(35)29-24-27-11-12-39-24)5-4-10-26-23(25)30-32(37)38/h11-12,14-20,36H,4-10,13H2,1-3H3,(H,28,34)(H3,25,26,30)(H,27,29,35)/t16?,17?,18-,19+,20+/m1/s1
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n/an/a 35n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106668
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-2-[((2R)-2-{(1S)-1-[...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@@H]([C@H](C)CCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1 |w:19.18|
Show InChI InChI=1S/C19H32N8O6S/c1-11(2)9-14(13(4)26(31)10-28)16(29)23-15(17(30)24-19-22-7-8-34-19)12(3)5-6-21-18(20)25-27(32)33/h7-8,10-15,31H,5-6,9H2,1-4H3,(H,23,29)(H3,20,21,25)(H,22,24,30)/t12-,13+,14-,15+/m1/s1
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n/an/a 38n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106665
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-4-methyl-penta...)
Show SMILES CC(C)C[C@H]([C@H](C(C)C)N(O)C=O)C(=O)N[C@@H](CCCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1 |w:20.19|
Show InChI InChI=1S/C21H37N7O6S2/c1-13(2)11-15(17(14(3)4)28(32)12-29)18(30)25-16(19(31)26-21-24-9-10-35-21)7-6-8-23-20(22)27-36(5,33)34/h9-10,12-17,32H,6-8,11H2,1-5H3,(H,25,30)(H3,22,23,27)(H,24,26,31)/t15-,16+,17+/m1/s1
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n/an/a 42n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106667
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-hexanoic acid ...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O |w:16.15|
Show InChI InChI=1S/C25H38N8O6S2/c1-4-8-20(33(37)16-34)18(15-17(2)3)22(35)30-19(23(36)31-25-29-13-14-40-25)9-7-12-28-24(26)32-41(38,39)21-10-5-6-11-27-21/h5-6,10-11,13-14,16-20,37H,4,7-9,12,15H2,1-3H3,(H,30,35)(H3,26,28,32)(H,29,31,36)/t18-,19+,20+/m1/s1
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n/an/a 43n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106653
PNG
((2R,3R)-N-{(1S,2R)-4-Nitroguanyl-2-methyl-1-[(1,3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:17.16|
Show InChI InChI=1S/C21H36N8O6S/c1-5-6-16(28(33)12-30)15(11-13(2)3)18(31)25-17(19(32)26-21-24-9-10-36-21)14(4)7-8-23-20(22)27-29(34)35/h9-10,12-17,33H,5-8,11H2,1-4H3,(H,25,31)(H3,22,23,27)(H,24,26,32)/t14-,15-,16+,17+/m1/s1
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n/an/a 47n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106651
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-hexanoic acid ...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1)N(O)C=O |w:17.16|
Show InChI InChI=1S/C22H39N7O6S2/c1-6-7-17(29(33)13-30)16(12-14(2)3)19(31)26-18(20(32)27-22-25-10-11-36-22)15(4)8-9-24-21(23)28-37(5,34)35/h10-11,13-18,33H,6-9,12H2,1-5H3,(H,26,31)(H3,23,24,28)(H,25,27,32)/t15-,16-,17+,18+/m1/s1
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n/an/a 48n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106652
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES NC(N[N+]([O-])=O)=NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)[C@H](CCC(F)(F)F)N(O)C=O)C(=O)Nc1nccs1 |w:6.6|
Show InChI InChI=1S/C23H35F3N8O6S/c24-23(25,26)9-8-18(33(38)14-35)16(13-15-5-2-1-3-6-15)19(36)30-17(20(37)31-22-29-11-12-41-22)7-4-10-28-21(27)32-34(39)40/h11-12,14-18,38H,1-10,13H2,(H,30,36)(H3,27,28,32)(H,29,31,37)/t16-,17+,18+/m1/s1
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n/an/a 49n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106657
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-4-methyl-penta...)
Show SMILES CC(C)C[C@H]([C@H](C(C)C)N(O)C=O)C(=O)N[C@@H]([C@H](C)CCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1 |w:21.20|
Show InChI InChI=1S/C22H39N7O6S2/c1-13(2)11-16(18(14(3)4)29(33)12-30)19(31)26-17(20(32)27-22-25-9-10-36-22)15(5)7-8-24-21(23)28-37(6,34)35/h9-10,12-18,33H,7-8,11H2,1-6H3,(H,26,31)(H3,23,24,28)(H,25,27,32)/t15-,16-,17+,18+/m1/s1
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n/an/a 49n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50106660
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CC(C)C[C@H]([C@H](Cc1ccccc1)N(O)C=O)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1 |w:24.24|
Show InChI InChI=1S/C24H34N8O6S/c1-16(2)13-18(20(31(36)15-33)14-17-7-4-3-5-8-17)21(34)28-19(22(35)29-24-27-11-12-39-24)9-6-10-26-23(25)30-32(37)38/h3-5,7-8,11-12,15-16,18-20,36H,6,9-10,13-14H2,1-2H3,(H,28,34)(H3,25,26,30)(H,27,29,35)/t18-,19+,20+/m1/s1
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n/an/a 49n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using scintillation proximity assay (SPA)

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106656
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-hexanoic acid ...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1)N(O)C=O |w:16.15|
Show InChI InChI=1S/C21H37N7O6S2/c1-5-7-17(28(32)13-29)15(12-14(2)3)18(30)25-16(19(31)26-21-24-10-11-35-21)8-6-9-23-20(22)27-36(4,33)34/h10-11,13-17,32H,5-9,12H2,1-4H3,(H,25,30)(H3,22,23,27)(H,24,26,31)/t15-,16+,17+/m1/s1
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n/an/a 51n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106663
PNG
(6,6,6-Trifluoro-3-(formyl-hydroxy-amino)-2-isobuty...)
Show SMILES CC(C)C[C@H]([C@H](CCC(F)(F)F)N(O)C=O)C(=O)N[C@@H]([C@H](C)CCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1 |w:24.23|
Show InChI InChI=1S/C22H36F3N7O6S2/c1-13(2)11-15(16(32(36)12-33)5-7-22(23,24)25)18(34)29-17(19(35)30-21-28-9-10-39-21)14(3)6-8-27-20(26)31-40(4,37)38/h9-10,12-17,36H,5-8,11H2,1-4H3,(H,29,34)(H3,26,27,31)(H,28,30,35)/t14-,15-,16+,17+/m1/s1
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n/an/a 52n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106659
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:19.19|
Show InChI InChI=1S/C23H38N8O6S/c1-2-7-19(30(35)15-32)17(14-16-8-4-3-5-9-16)20(33)27-18(21(34)28-23-26-12-13-38-23)10-6-11-25-22(24)29-31(36)37/h12-13,15-19,35H,2-11,14H2,1H3,(H,27,33)(H3,24,25,29)(H,26,28,34)/t17-,18+,19+/m1/s1
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106651
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-hexanoic acid ...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1)N(O)C=O |w:17.16|
Show InChI InChI=1S/C22H39N7O6S2/c1-6-7-17(29(33)13-30)16(12-14(2)3)19(31)26-18(20(32)27-22-25-10-11-36-22)15(4)8-9-24-21(23)28-37(5,34)35/h10-11,13-18,33H,6-9,12H2,1-5H3,(H,26,31)(H3,23,24,28)(H,25,27,32)/t15-,16-,17+,18+/m1/s1
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n/an/a 57n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106665
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-4-methyl-penta...)
Show SMILES CC(C)C[C@H]([C@H](C(C)C)N(O)C=O)C(=O)N[C@@H](CCCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1 |w:20.19|
Show InChI InChI=1S/C21H37N7O6S2/c1-13(2)11-15(17(14(3)4)28(32)12-29)18(30)25-16(19(31)26-21-24-9-10-35-21)7-6-8-23-20(22)27-36(5,33)34/h9-10,12-17,32H,6-8,11H2,1-5H3,(H,25,30)(H3,22,23,27)(H,24,26,31)/t15-,16+,17+/m1/s1
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n/an/a 62n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106662
PNG
(3-(Formyl-hydroxy-amino)-4-methyl-2-(4-methyl-cycl...)
Show SMILES CC(C)[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O |w:20.20,wU:4.13,wD:16.16,3.43,(1.95,-19.22,;3.28,-18.45,;4.62,-19.22,;3.28,-16.92,;4.62,-16.15,;4.62,-14.62,;5.38,-13.28,;6.92,-13.25,;7.68,-11.92,;6.91,-10.58,;7.67,-9.24,;5.36,-10.6,;4.59,-11.94,;5.94,-16.92,;5.94,-18.45,;7.28,-16.15,;8.62,-16.92,;8.62,-18.45,;9.95,-19.23,;9.95,-20.77,;11.27,-21.53,;11.27,-23.08,;12.61,-23.85,;9.95,-23.85,;9.95,-25.39,;11.5,-25.39,;8.42,-25.39,;9.97,-26.93,;11.29,-27.69,;11.29,-29.22,;9.98,-30.01,;8.64,-29.25,;8.64,-27.7,;9.95,-16.15,;9.95,-14.62,;11.27,-16.92,;12.61,-16.15,;14.02,-16.76,;15.05,-15.63,;14.27,-14.29,;12.77,-14.61,;1.95,-16.15,;.62,-16.92,;1.95,-14.62,;3.28,-13.83,)|
Show InChI InChI=1S/C29H44N8O6S2/c1-19(2)25(37(41)18-38)22(17-21-11-9-20(3)10-12-21)26(39)34-23(27(40)35-29-33-15-16-44-29)7-6-14-32-28(30)36-45(42,43)24-8-4-5-13-31-24/h4-5,8,13,15-16,18-23,25,41H,6-7,9-12,14,17H2,1-3H3,(H,34,39)(H3,30,32,36)(H,33,35,40)/t20?,21?,22-,23+,25+/m1/s1
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n/an/a 71n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106667
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-hexanoic acid ...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O |w:16.15|
Show InChI InChI=1S/C25H38N8O6S2/c1-4-8-20(33(37)16-34)18(15-17(2)3)22(35)30-19(23(36)31-25-29-13-14-40-25)9-7-12-28-24(26)32-41(38,39)21-10-5-6-11-27-21/h5-6,10-11,13-14,16-20,37H,4,7-9,12,15H2,1-3H3,(H,30,35)(H3,26,28,32)(H,29,31,36)/t18-,19+,20+/m1/s1
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n/an/a 76n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106664
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CC(C)[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:20.20,wU:4.13,wD:3.36,16.16,(1.62,-19.44,;2.95,-18.67,;4.28,-19.44,;2.95,-17.13,;4.28,-16.36,;4.28,-14.82,;5.05,-13.49,;4.25,-12.16,;5.02,-10.81,;6.56,-10.79,;7.33,-9.46,;7.35,-12.13,;6.59,-13.47,;5.61,-17.13,;5.61,-18.67,;6.95,-16.36,;8.28,-17.13,;8.28,-18.67,;9.62,-19.44,;9.62,-20.98,;10.95,-21.75,;10.95,-23.29,;12.28,-24.06,;9.62,-24.06,;9.62,-25.6,;8.28,-26.37,;10.95,-26.37,;9.62,-16.36,;9.62,-14.82,;10.95,-17.13,;12.28,-16.36,;13.7,-16.97,;14.72,-15.84,;13.95,-14.5,;12.44,-14.82,;1.62,-16.36,;.29,-17.13,;1.62,-14.82,;2.95,-14.05,)|
Show InChI InChI=1S/C24H40N8O6S/c1-15(2)20(31(36)14-33)18(13-17-8-6-16(3)7-9-17)21(34)28-19(22(35)29-24-27-11-12-39-24)5-4-10-26-23(25)30-32(37)38/h11-12,14-20,36H,4-10,13H2,1-3H3,(H,28,34)(H3,25,26,30)(H,27,29,35)/t16?,17?,18-,19+,20+/m1/s1
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n/an/a 76n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106661
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CCC[C@@H]([C@@H](Cc1ccc(C)s1)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:19.19|
Show InChI InChI=1S/C22H32N8O6S2/c1-3-5-18(29(34)13-31)16(12-15-8-7-14(2)38-15)19(32)26-17(20(33)27-22-25-10-11-37-22)6-4-9-24-21(23)28-30(35)36/h7-8,10-11,13,16-18,34H,3-6,9,12H2,1-2H3,(H,26,32)(H3,23,24,28)(H,25,27,33)/t16-,17+,18+/m1/s1
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n/an/a 79n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106667
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-hexanoic acid ...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O |w:16.15|
Show InChI InChI=1S/C25H38N8O6S2/c1-4-8-20(33(37)16-34)18(15-17(2)3)22(35)30-19(23(36)31-25-29-13-14-40-25)9-7-12-28-24(26)32-41(38,39)21-10-5-6-11-27-21/h5-6,10-11,13-14,16-20,37H,4,7-9,12,15H2,1-3H3,(H,30,35)(H3,26,28,32)(H,29,31,36)/t18-,19+,20+/m1/s1
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n/an/a 84n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106664
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CC(C)[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:20.20,wU:4.13,wD:3.36,16.16,(1.62,-19.44,;2.95,-18.67,;4.28,-19.44,;2.95,-17.13,;4.28,-16.36,;4.28,-14.82,;5.05,-13.49,;4.25,-12.16,;5.02,-10.81,;6.56,-10.79,;7.33,-9.46,;7.35,-12.13,;6.59,-13.47,;5.61,-17.13,;5.61,-18.67,;6.95,-16.36,;8.28,-17.13,;8.28,-18.67,;9.62,-19.44,;9.62,-20.98,;10.95,-21.75,;10.95,-23.29,;12.28,-24.06,;9.62,-24.06,;9.62,-25.6,;8.28,-26.37,;10.95,-26.37,;9.62,-16.36,;9.62,-14.82,;10.95,-17.13,;12.28,-16.36,;13.7,-16.97,;14.72,-15.84,;13.95,-14.5,;12.44,-14.82,;1.62,-16.36,;.29,-17.13,;1.62,-14.82,;2.95,-14.05,)|
Show InChI InChI=1S/C24H40N8O6S/c1-15(2)20(31(36)14-33)18(13-17-8-6-16(3)7-9-17)21(34)28-19(22(35)29-24-27-11-12-39-24)5-4-10-26-23(25)30-32(37)38/h11-12,14-20,36H,4-10,13H2,1-3H3,(H,28,34)(H3,25,26,30)(H,27,29,35)/t16?,17?,18-,19+,20+/m1/s1
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n/an/a 85n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106666
PNG
(3-(Formyl-hydroxy-amino)-4-methyl-2-(4-methyl-cycl...)
Show SMILES CC(C)[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1)N(O)C=O |w:20.20,wU:4.13,wD:16.16,3.37,(4.28,-19.44,;2.95,-18.67,;1.62,-19.44,;2.95,-17.13,;4.28,-16.36,;4.28,-14.82,;5.05,-13.49,;4.25,-12.16,;5.02,-10.81,;6.56,-10.79,;7.33,-9.46,;7.35,-12.13,;6.59,-13.47,;5.61,-17.13,;5.61,-18.67,;6.95,-16.36,;8.28,-17.13,;8.28,-18.67,;9.62,-19.44,;9.62,-20.98,;10.95,-21.75,;10.95,-23.29,;12.28,-24.06,;9.62,-24.06,;9.62,-25.6,;9.64,-27.14,;8.08,-25.6,;11.16,-25.6,;9.62,-16.36,;9.62,-14.82,;10.95,-17.13,;12.28,-16.36,;13.7,-16.97,;14.72,-15.84,;13.95,-14.5,;12.44,-14.82,;1.62,-16.36,;.29,-17.13,;1.62,-14.82,;2.95,-14.05,)|
Show InChI InChI=1S/C25H43N7O6S2/c1-16(2)21(32(36)15-33)19(14-18-9-7-17(3)8-10-18)22(34)29-20(23(35)30-25-28-12-13-39-25)6-5-11-27-24(26)31-40(4,37)38/h12-13,15-21,36H,5-11,14H2,1-4H3,(H,29,34)(H3,26,27,31)(H,28,30,35)/t17?,18?,19-,20+,21+/m1/s1
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n/an/a 89n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106662
PNG
(3-(Formyl-hydroxy-amino)-4-methyl-2-(4-methyl-cycl...)
Show SMILES CC(C)[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O |w:20.20,wU:4.13,wD:16.16,3.43,(1.95,-19.22,;3.28,-18.45,;4.62,-19.22,;3.28,-16.92,;4.62,-16.15,;4.62,-14.62,;5.38,-13.28,;6.92,-13.25,;7.68,-11.92,;6.91,-10.58,;7.67,-9.24,;5.36,-10.6,;4.59,-11.94,;5.94,-16.92,;5.94,-18.45,;7.28,-16.15,;8.62,-16.92,;8.62,-18.45,;9.95,-19.23,;9.95,-20.77,;11.27,-21.53,;11.27,-23.08,;12.61,-23.85,;9.95,-23.85,;9.95,-25.39,;11.5,-25.39,;8.42,-25.39,;9.97,-26.93,;11.29,-27.69,;11.29,-29.22,;9.98,-30.01,;8.64,-29.25,;8.64,-27.7,;9.95,-16.15,;9.95,-14.62,;11.27,-16.92,;12.61,-16.15,;14.02,-16.76,;15.05,-15.63,;14.27,-14.29,;12.77,-14.61,;1.95,-16.15,;.62,-16.92,;1.95,-14.62,;3.28,-13.83,)|
Show InChI InChI=1S/C29H44N8O6S2/c1-19(2)25(37(41)18-38)22(17-21-11-9-20(3)10-12-21)26(39)34-23(27(40)35-29-33-15-16-44-29)7-6-14-32-28(30)36-45(42,43)24-8-4-5-13-31-24/h4-5,8,13,15-16,18-23,25,41H,6-7,9-12,14,17H2,1-3H3,(H,34,39)(H3,30,32,36)(H,33,35,40)/t20?,21?,22-,23+,25+/m1/s1
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n/an/a 96n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106656
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-hexanoic acid ...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1)N(O)C=O |w:16.15|
Show InChI InChI=1S/C21H37N7O6S2/c1-5-7-17(28(32)13-29)15(12-14(2)3)18(30)25-16(19(31)26-21-24-10-11-35-21)8-6-9-23-20(22)27-36(4,33)34/h10-11,13-17,32H,5-9,12H2,1-4H3,(H,25,30)(H3,22,23,27)(H,24,26,31)/t15-,16+,17+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106659
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:19.19|
Show InChI InChI=1S/C23H38N8O6S/c1-2-7-19(30(35)15-32)17(14-16-8-4-3-5-9-16)20(33)27-18(21(34)28-23-26-12-13-38-23)10-6-11-25-22(24)29-31(36)37/h12-13,15-19,35H,2-11,14H2,1H3,(H,27,33)(H3,24,25,29)(H,26,28,34)/t17-,18+,19+/m1/s1
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n/an/a 108n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106652
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES NC(N[N+]([O-])=O)=NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)[C@H](CCC(F)(F)F)N(O)C=O)C(=O)Nc1nccs1 |w:6.6|
Show InChI InChI=1S/C23H35F3N8O6S/c24-23(25,26)9-8-18(33(38)14-35)16(13-15-5-2-1-3-6-15)19(36)30-17(20(37)31-22-29-11-12-41-22)7-4-10-28-21(27)32-34(39)40/h11-12,14-18,38H,1-10,13H2,(H,30,36)(H3,27,28,32)(H,29,31,37)/t16-,17+,18+/m1/s1
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n/an/a 110n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106662
PNG
(3-(Formyl-hydroxy-amino)-4-methyl-2-(4-methyl-cycl...)
Show SMILES CC(C)[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O |w:20.20,wU:4.13,wD:16.16,3.43,(1.95,-19.22,;3.28,-18.45,;4.62,-19.22,;3.28,-16.92,;4.62,-16.15,;4.62,-14.62,;5.38,-13.28,;6.92,-13.25,;7.68,-11.92,;6.91,-10.58,;7.67,-9.24,;5.36,-10.6,;4.59,-11.94,;5.94,-16.92,;5.94,-18.45,;7.28,-16.15,;8.62,-16.92,;8.62,-18.45,;9.95,-19.23,;9.95,-20.77,;11.27,-21.53,;11.27,-23.08,;12.61,-23.85,;9.95,-23.85,;9.95,-25.39,;11.5,-25.39,;8.42,-25.39,;9.97,-26.93,;11.29,-27.69,;11.29,-29.22,;9.98,-30.01,;8.64,-29.25,;8.64,-27.7,;9.95,-16.15,;9.95,-14.62,;11.27,-16.92,;12.61,-16.15,;14.02,-16.76,;15.05,-15.63,;14.27,-14.29,;12.77,-14.61,;1.95,-16.15,;.62,-16.92,;1.95,-14.62,;3.28,-13.83,)|
Show InChI InChI=1S/C29H44N8O6S2/c1-19(2)25(37(41)18-38)22(17-21-11-9-20(3)10-12-21)26(39)34-23(27(40)35-29-33-15-16-44-29)7-6-14-32-28(30)36-45(42,43)24-8-4-5-13-31-24/h4-5,8,13,15-16,18-23,25,41H,6-7,9-12,14,17H2,1-3H3,(H,34,39)(H3,30,32,36)(H,33,35,40)/t20?,21?,22-,23+,25+/m1/s1
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n/an/a 115n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106670
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:20.20,wU:4.13,wD:16.16,3.36,(1.62,-20.98,;1.62,-19.44,;2.95,-18.67,;2.95,-17.13,;4.28,-16.36,;4.28,-14.82,;5.05,-13.49,;4.25,-12.16,;5.02,-10.81,;6.56,-10.79,;7.33,-9.46,;7.35,-12.13,;6.59,-13.47,;5.61,-17.13,;5.61,-18.67,;6.95,-16.36,;8.28,-17.13,;8.28,-18.67,;9.62,-19.44,;9.62,-20.98,;10.95,-21.75,;10.95,-23.29,;12.28,-24.06,;9.62,-24.06,;9.62,-25.6,;8.28,-26.37,;10.95,-26.37,;9.62,-16.36,;9.62,-14.82,;10.95,-17.13,;12.28,-16.36,;13.7,-16.97,;14.72,-15.84,;13.95,-14.5,;12.44,-14.82,;1.62,-16.36,;.29,-17.13,;1.62,-14.82,;2.95,-14.05,)|
Show InChI InChI=1S/C24H40N8O6S/c1-3-5-20(31(36)15-33)18(14-17-9-7-16(2)8-10-17)21(34)28-19(22(35)29-24-27-12-13-39-24)6-4-11-26-23(25)30-32(37)38/h12-13,15-20,36H,3-11,14H2,1-2H3,(H,28,34)(H3,25,26,30)(H,27,29,35)/t16?,17?,18-,19+,20+/m1/s1
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n/an/a 115n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106666
PNG
(3-(Formyl-hydroxy-amino)-4-methyl-2-(4-methyl-cycl...)
Show SMILES CC(C)[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1)N(O)C=O |w:20.20,wU:4.13,wD:16.16,3.37,(4.28,-19.44,;2.95,-18.67,;1.62,-19.44,;2.95,-17.13,;4.28,-16.36,;4.28,-14.82,;5.05,-13.49,;4.25,-12.16,;5.02,-10.81,;6.56,-10.79,;7.33,-9.46,;7.35,-12.13,;6.59,-13.47,;5.61,-17.13,;5.61,-18.67,;6.95,-16.36,;8.28,-17.13,;8.28,-18.67,;9.62,-19.44,;9.62,-20.98,;10.95,-21.75,;10.95,-23.29,;12.28,-24.06,;9.62,-24.06,;9.62,-25.6,;9.64,-27.14,;8.08,-25.6,;11.16,-25.6,;9.62,-16.36,;9.62,-14.82,;10.95,-17.13,;12.28,-16.36,;13.7,-16.97,;14.72,-15.84,;13.95,-14.5,;12.44,-14.82,;1.62,-16.36,;.29,-17.13,;1.62,-14.82,;2.95,-14.05,)|
Show InChI InChI=1S/C25H43N7O6S2/c1-16(2)21(32(36)15-33)19(14-18-9-7-17(3)8-10-18)22(34)29-20(23(35)30-25-28-12-13-39-25)6-5-11-27-24(26)31-40(4,37)38/h12-13,15-21,36H,5-11,14H2,1-4H3,(H,29,34)(H3,26,27,31)(H,28,30,35)/t17?,18?,19-,20+,21+/m1/s1
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n/an/a 122n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106656
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-hexanoic acid ...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1)N(O)C=O |w:16.15|
Show InChI InChI=1S/C21H37N7O6S2/c1-5-7-17(28(32)13-29)15(12-14(2)3)18(30)25-16(19(31)26-21-24-10-11-35-21)8-6-9-23-20(22)27-36(4,33)34/h10-11,13-17,32H,5-9,12H2,1-4H3,(H,25,30)(H3,22,23,27)(H,24,26,31)/t15-,16+,17+/m1/s1
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n/an/a 122n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106658
PNG
(3-(Formyl-hydroxy-amino)-2-(4-methyl-cyclohexylmet...)
Show SMILES CCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O |w:20.20,wU:4.13,wD:16.16,3.43,(1.95,-20.75,;1.95,-19.22,;3.28,-18.45,;3.28,-16.92,;4.62,-16.15,;4.62,-14.62,;5.38,-13.28,;6.92,-13.25,;7.68,-11.92,;6.91,-10.58,;7.67,-9.24,;5.36,-10.6,;4.59,-11.94,;5.94,-16.92,;5.94,-18.45,;7.28,-16.15,;8.62,-16.92,;8.62,-18.45,;9.95,-19.23,;9.95,-20.77,;11.27,-21.53,;11.27,-23.08,;12.61,-23.85,;9.95,-23.85,;9.95,-25.39,;11.5,-25.39,;8.42,-25.39,;9.97,-26.93,;11.29,-27.69,;11.29,-29.22,;9.98,-30.01,;8.64,-29.25,;8.64,-27.7,;9.95,-16.15,;9.95,-14.62,;11.27,-16.92,;12.61,-16.15,;14.02,-16.76,;15.05,-15.63,;14.27,-14.29,;12.77,-14.61,;1.95,-16.15,;.62,-16.92,;1.95,-14.62,;3.28,-13.83,)|
Show InChI InChI=1S/C29H44N8O6S2/c1-3-7-24(37(41)19-38)22(18-21-12-10-20(2)11-13-21)26(39)34-23(27(40)35-29-33-16-17-44-29)8-6-15-32-28(30)36-45(42,43)25-9-4-5-14-31-25/h4-5,9,14,16-17,19-24,41H,3,6-8,10-13,15,18H2,1-2H3,(H,34,39)(H3,30,32,36)(H,33,35,40)/t20?,21?,22-,23+,24+/m1/s1
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n/an/a 133n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106658
PNG
(3-(Formyl-hydroxy-amino)-2-(4-methyl-cyclohexylmet...)
Show SMILES CCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O |w:20.20,wU:4.13,wD:16.16,3.43,(1.95,-20.75,;1.95,-19.22,;3.28,-18.45,;3.28,-16.92,;4.62,-16.15,;4.62,-14.62,;5.38,-13.28,;6.92,-13.25,;7.68,-11.92,;6.91,-10.58,;7.67,-9.24,;5.36,-10.6,;4.59,-11.94,;5.94,-16.92,;5.94,-18.45,;7.28,-16.15,;8.62,-16.92,;8.62,-18.45,;9.95,-19.23,;9.95,-20.77,;11.27,-21.53,;11.27,-23.08,;12.61,-23.85,;9.95,-23.85,;9.95,-25.39,;11.5,-25.39,;8.42,-25.39,;9.97,-26.93,;11.29,-27.69,;11.29,-29.22,;9.98,-30.01,;8.64,-29.25,;8.64,-27.7,;9.95,-16.15,;9.95,-14.62,;11.27,-16.92,;12.61,-16.15,;14.02,-16.76,;15.05,-15.63,;14.27,-14.29,;12.77,-14.61,;1.95,-16.15,;.62,-16.92,;1.95,-14.62,;3.28,-13.83,)|
Show InChI InChI=1S/C29H44N8O6S2/c1-3-7-24(37(41)19-38)22(18-21-12-10-20(2)11-13-21)26(39)34-23(27(40)35-29-33-16-17-44-29)8-6-15-32-28(30)36-45(42,43)25-9-4-5-14-31-25/h4-5,9,14,16-17,19-24,41H,3,6-8,10-13,15,18H2,1-2H3,(H,34,39)(H3,30,32,36)(H,33,35,40)/t20?,21?,22-,23+,24+/m1/s1
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n/an/a 143n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106669
PNG
((2R)-5-Nitroguanyl-2-({(2R,3S)-2-(cyclohexylmethyl...)
Show SMILES NC(N[N+]([O-])=O)=NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)[C@H](C1CC1)N(O)C=O)C(=O)Nc1nccs1 |w:6.6|
Show InChI InChI=1S/C23H36N8O6S/c24-22(29-31(36)37)25-10-4-7-18(21(34)28-23-26-11-12-38-23)27-20(33)17(13-15-5-2-1-3-6-15)19(16-8-9-16)30(35)14-32/h11-12,14-19,35H,1-10,13H2,(H,27,33)(H3,24,25,29)(H,26,28,34)/t17-,18+,19+/m1/s1
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n/an/a 144n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106666
PNG
(3-(Formyl-hydroxy-amino)-4-methyl-2-(4-methyl-cycl...)
Show SMILES CC(C)[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1)N(O)C=O |w:20.20,wU:4.13,wD:16.16,3.37,(4.28,-19.44,;2.95,-18.67,;1.62,-19.44,;2.95,-17.13,;4.28,-16.36,;4.28,-14.82,;5.05,-13.49,;4.25,-12.16,;5.02,-10.81,;6.56,-10.79,;7.33,-9.46,;7.35,-12.13,;6.59,-13.47,;5.61,-17.13,;5.61,-18.67,;6.95,-16.36,;8.28,-17.13,;8.28,-18.67,;9.62,-19.44,;9.62,-20.98,;10.95,-21.75,;10.95,-23.29,;12.28,-24.06,;9.62,-24.06,;9.62,-25.6,;9.64,-27.14,;8.08,-25.6,;11.16,-25.6,;9.62,-16.36,;9.62,-14.82,;10.95,-17.13,;12.28,-16.36,;13.7,-16.97,;14.72,-15.84,;13.95,-14.5,;12.44,-14.82,;1.62,-16.36,;.29,-17.13,;1.62,-14.82,;2.95,-14.05,)|
Show InChI InChI=1S/C25H43N7O6S2/c1-16(2)21(32(36)15-33)19(14-18-9-7-17(3)8-10-18)22(34)29-20(23(35)30-25-28-12-13-39-25)6-5-11-27-24(26)31-40(4,37)38/h12-13,15-21,36H,5-11,14H2,1-4H3,(H,29,34)(H3,26,27,31)(H,28,30,35)/t17?,18?,19-,20+,21+/m1/s1
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n/an/a 155n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106651
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-hexanoic acid ...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1)N(O)C=O |w:17.16|
Show InChI InChI=1S/C22H39N7O6S2/c1-6-7-17(29(33)13-30)16(12-14(2)3)19(31)26-18(20(32)27-22-25-10-11-36-22)15(4)8-9-24-21(23)28-37(5,34)35/h10-11,13-18,33H,6-9,12H2,1-5H3,(H,26,31)(H3,23,24,28)(H,25,27,32)/t15-,16-,17+,18+/m1/s1
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n/an/a 156n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106654
PNG
(2-[1-(Formyl-hydroxy-amino)-ethyl]-4-methyl-pentan...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@@H]([C@H](C)CCN=C(N)NS(C)(=O)=O)C(=O)Nc1nccs1 |w:19.18|
Show InChI InChI=1S/C20H35N7O6S2/c1-12(2)10-15(14(4)27(31)11-28)17(29)24-16(18(30)25-20-23-8-9-34-20)13(3)6-7-22-19(21)26-35(5,32)33/h8-9,11-16,31H,6-7,10H2,1-5H3,(H,24,29)(H3,21,22,26)(H,23,25,30)/t13-,14+,15-,16+/m1/s1
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n/an/a 169n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106670
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:20.20,wU:4.13,wD:16.16,3.36,(1.62,-20.98,;1.62,-19.44,;2.95,-18.67,;2.95,-17.13,;4.28,-16.36,;4.28,-14.82,;5.05,-13.49,;4.25,-12.16,;5.02,-10.81,;6.56,-10.79,;7.33,-9.46,;7.35,-12.13,;6.59,-13.47,;5.61,-17.13,;5.61,-18.67,;6.95,-16.36,;8.28,-17.13,;8.28,-18.67,;9.62,-19.44,;9.62,-20.98,;10.95,-21.75,;10.95,-23.29,;12.28,-24.06,;9.62,-24.06,;9.62,-25.6,;8.28,-26.37,;10.95,-26.37,;9.62,-16.36,;9.62,-14.82,;10.95,-17.13,;12.28,-16.36,;13.7,-16.97,;14.72,-15.84,;13.95,-14.5,;12.44,-14.82,;1.62,-16.36,;.29,-17.13,;1.62,-14.82,;2.95,-14.05,)|
Show InChI InChI=1S/C24H40N8O6S/c1-3-5-20(31(36)15-33)18(14-17-9-7-16(2)8-10-17)21(34)28-19(22(35)29-24-27-12-13-39-24)6-4-11-26-23(25)30-32(37)38/h12-13,15-20,36H,3-11,14H2,1-2H3,(H,28,34)(H3,25,26,30)(H,27,29,35)/t16?,17?,18-,19+,20+/m1/s1
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n/an/a 188n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106661
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CCC[C@@H]([C@@H](Cc1ccc(C)s1)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:19.19|
Show InChI InChI=1S/C22H32N8O6S2/c1-3-5-18(29(34)13-31)16(12-15-8-7-14(2)38-15)19(32)26-17(20(33)27-22-25-10-11-37-22)6-4-9-24-21(23)28-30(35)36/h7-8,10-11,13,16-18,34H,3-6,9,12H2,1-2H3,(H,26,32)(H3,23,24,28)(H,25,27,33)/t16-,17+,18+/m1/s1
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n/an/a 190n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106670
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:20.20,wU:4.13,wD:16.16,3.36,(1.62,-20.98,;1.62,-19.44,;2.95,-18.67,;2.95,-17.13,;4.28,-16.36,;4.28,-14.82,;5.05,-13.49,;4.25,-12.16,;5.02,-10.81,;6.56,-10.79,;7.33,-9.46,;7.35,-12.13,;6.59,-13.47,;5.61,-17.13,;5.61,-18.67,;6.95,-16.36,;8.28,-17.13,;8.28,-18.67,;9.62,-19.44,;9.62,-20.98,;10.95,-21.75,;10.95,-23.29,;12.28,-24.06,;9.62,-24.06,;9.62,-25.6,;8.28,-26.37,;10.95,-26.37,;9.62,-16.36,;9.62,-14.82,;10.95,-17.13,;12.28,-16.36,;13.7,-16.97,;14.72,-15.84,;13.95,-14.5,;12.44,-14.82,;1.62,-16.36,;.29,-17.13,;1.62,-14.82,;2.95,-14.05,)|
Show InChI InChI=1S/C24H40N8O6S/c1-3-5-20(31(36)15-33)18(14-17-9-7-16(2)8-10-17)21(34)28-19(22(35)29-24-27-12-13-39-24)6-4-11-26-23(25)30-32(37)38/h12-13,15-20,36H,3-11,14H2,1-2H3,(H,28,34)(H3,25,26,30)(H,27,29,35)/t16?,17?,18-,19+,20+/m1/s1
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106659
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:19.19|
Show InChI InChI=1S/C23H38N8O6S/c1-2-7-19(30(35)15-32)17(14-16-8-4-3-5-9-16)20(33)27-18(21(34)28-23-26-12-13-38-23)10-6-11-25-22(24)29-31(36)37/h12-13,15-19,35H,2-11,14H2,1H3,(H,27,33)(H3,24,25,29)(H,26,28,34)/t17-,18+,19+/m1/s1
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n/an/a 203n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106652
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES NC(N[N+]([O-])=O)=NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)[C@H](CCC(F)(F)F)N(O)C=O)C(=O)Nc1nccs1 |w:6.6|
Show InChI InChI=1S/C23H35F3N8O6S/c24-23(25,26)9-8-18(33(38)14-35)16(13-15-5-2-1-3-6-15)19(36)30-17(20(37)31-22-29-11-12-41-22)7-4-10-28-21(27)32-34(39)40/h11-12,14-18,38H,1-10,13H2,(H,30,36)(H3,27,28,32)(H,29,31,37)/t16-,17+,18+/m1/s1
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n/an/a 214n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106671
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-hexanoic acid ...)
Show SMILES CCC[C@@H]([C@@H](Cc1ccc(C)s1)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O |w:19.19|
Show InChI InChI=1S/C27H36N8O6S3/c1-3-7-22(35(39)17-36)20(16-19-11-10-18(2)43-19)24(37)32-21(25(38)33-27-31-14-15-42-27)8-6-13-30-26(28)34-44(40,41)23-9-4-5-12-29-23/h4-5,9-12,14-15,17,20-22,39H,3,6-8,13,16H2,1-2H3,(H,32,37)(H3,28,30,34)(H,31,33,38)/t20-,21+,22+/m1/s1
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n/an/a 218n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106668
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-2-[((2R)-2-{(1S)-1-[...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@@H]([C@H](C)CCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1 |w:19.18|
Show InChI InChI=1S/C19H32N8O6S/c1-11(2)9-14(13(4)26(31)10-28)16(29)23-15(17(30)24-19-22-7-8-34-19)12(3)5-6-21-18(20)25-27(32)33/h7-8,10-15,31H,5-6,9H2,1-4H3,(H,23,29)(H3,20,21,25)(H,22,24,30)/t12-,13+,14-,15+/m1/s1
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n/an/a 273n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106658
PNG
(3-(Formyl-hydroxy-amino)-2-(4-methyl-cyclohexylmet...)
Show SMILES CCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O |w:20.20,wU:4.13,wD:16.16,3.43,(1.95,-20.75,;1.95,-19.22,;3.28,-18.45,;3.28,-16.92,;4.62,-16.15,;4.62,-14.62,;5.38,-13.28,;6.92,-13.25,;7.68,-11.92,;6.91,-10.58,;7.67,-9.24,;5.36,-10.6,;4.59,-11.94,;5.94,-16.92,;5.94,-18.45,;7.28,-16.15,;8.62,-16.92,;8.62,-18.45,;9.95,-19.23,;9.95,-20.77,;11.27,-21.53,;11.27,-23.08,;12.61,-23.85,;9.95,-23.85,;9.95,-25.39,;11.5,-25.39,;8.42,-25.39,;9.97,-26.93,;11.29,-27.69,;11.29,-29.22,;9.98,-30.01,;8.64,-29.25,;8.64,-27.7,;9.95,-16.15,;9.95,-14.62,;11.27,-16.92,;12.61,-16.15,;14.02,-16.76,;15.05,-15.63,;14.27,-14.29,;12.77,-14.61,;1.95,-16.15,;.62,-16.92,;1.95,-14.62,;3.28,-13.83,)|
Show InChI InChI=1S/C29H44N8O6S2/c1-3-7-24(37(41)19-38)22(18-21-12-10-20(2)11-13-21)26(39)34-23(27(40)35-29-33-16-17-44-29)8-6-15-32-28(30)36-45(42,43)25-9-4-5-14-31-25/h4-5,9,14,16-17,19-24,41H,3,6-8,10-13,15,18H2,1-2H3,(H,34,39)(H3,30,32,36)(H,33,35,40)/t20?,21?,22-,23+,24+/m1/s1
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n/an/a 282n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106671
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-hexanoic acid ...)
Show SMILES CCC[C@@H]([C@@H](Cc1ccc(C)s1)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O |w:19.19|
Show InChI InChI=1S/C27H36N8O6S3/c1-3-7-22(35(39)17-36)20(16-19-11-10-18(2)43-19)24(37)32-21(25(38)33-27-31-14-15-42-27)8-6-13-30-26(28)34-44(40,41)23-9-4-5-12-29-23/h4-5,9-12,14-15,17,20-22,39H,3,6-8,13,16H2,1-2H3,(H,32,37)(H3,28,30,34)(H,31,33,38)/t20-,21+,22+/m1/s1
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n/an/a 379n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50106669
PNG
((2R)-5-Nitroguanyl-2-({(2R,3S)-2-(cyclohexylmethyl...)
Show SMILES NC(N[N+]([O-])=O)=NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)[C@H](C1CC1)N(O)C=O)C(=O)Nc1nccs1 |w:6.6|
Show InChI InChI=1S/C23H36N8O6S/c24-22(29-31(36)37)25-10-4-7-18(21(34)28-23-26-11-12-38-23)27-20(33)17(13-15-5-2-1-3-6-15)19(16-8-9-16)30(35)14-32/h11-12,14-19,35H,1-10,13H2,(H,27,33)(H3,24,25,29)(H,26,28,34)/t17-,18+,19+/m1/s1
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n/an/a 602n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))		BDBM50106669
PNG
((2R)-5-Nitroguanyl-2-({(2R,3S)-2-(cyclohexylmethyl...)
Show SMILES NC(N[N+]([O-])=O)=NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)[C@H](C1CC1)N(O)C=O)C(=O)Nc1nccs1 |w:6.6|
Show InChI InChI=1S/C23H36N8O6S/c24-22(29-31(36)37)25-10-4-7-18(21(34)28-23-26-11-12-38-23)27-20(33)17(13-15-5-2-1-3-6-15)19(16-8-9-16)30(35)14-32/h11-12,14-19,35H,1-10,13H2,(H,27,33)(H3,24,25,29)(H,26,28,34)/t17-,18+,19+/m1/s1
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n/an/a 1.49E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106661
PNG
((2R,3R)-N-{(1R)-4-Nitroguanyl-1-[(1,3-thiazol-2-yl...)
Show SMILES CCC[C@@H]([C@@H](Cc1ccc(C)s1)C(=O)N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)Nc1nccs1)N(O)C=O |w:19.19|
Show InChI InChI=1S/C22H32N8O6S2/c1-3-5-18(29(34)13-31)16(12-15-8-7-14(2)38-15)19(32)26-17(20(33)27-22-25-10-11-37-22)6-4-9-24-21(23)28-30(35)36/h7-8,10-11,13,16-18,34H,3-6,9,12H2,1-2H3,(H,26,32)(H3,23,24,28)(H,25,27,33)/t16-,17+,18+/m1/s1
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n/an/a>2.50E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50106671
PNG
(3-(Formyl-hydroxy-amino)-2-isobutyl-hexanoic acid ...)
Show SMILES CCC[C@@H]([C@@H](Cc1ccc(C)s1)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O |w:19.19|
Show InChI InChI=1S/C27H36N8O6S3/c1-3-7-22(35(39)17-36)20(16-19-11-10-18(2)43-19)24(37)32-21(25(38)33-27-31-14-15-42-27)8-6-13-30-26(28)34-44(40,41)23-9-4-5-12-29-23/h4-5,9-12,14-15,17,20-22,39H,3,6-8,13,16H2,1-2H3,(H,32,37)(H3,28,30,34)(H,31,33,38)/t20-,21+,22+/m1/s1
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n/an/a>2.70E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1

J Med Chem 44: 4252-67 (2001)


BindingDB Entry DOI: 10.7270/Q24J0DF5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%