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Compile Data Set for Download or QSAR

Found 159 hits from Affymax Research Institute   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Mannose-6-phosphate isomerase


(Homo sapiens)
BDBM50071516
PNG
(2-[4-(3,4-Dichloro-phenylsulfanyl)-butyrylamino]-i...)
Show SMILES ONC(=O)C1(Cc2ccccc2C1)NC(=O)CCCSc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O3S/c21-16-8-7-15(10-17(16)22)28-9-3-6-18(25)23-20(19(26)24-27)11-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,10,27H,3,6,9,11-12H2,(H,23,25)(H,24,26)
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4.00E+3n/an/an/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human phosphomannose isomerase (PMI)


Bioorg Med Chem Lett 8: 2303-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00417-x
BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens)
BDBM50071531
PNG
(2-[4-(2,4-Dichloro-phenoxy)-butyrylamino]-indan-2-...)
Show SMILES NC(=O)C1(Cc2ccccc2C1)NC(=O)CCCOc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H20Cl2N2O3/c21-15-7-8-17(16(22)10-15)27-9-3-6-18(25)24-20(19(23)26)11-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H2,23,26)(H,24,25)
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4.00E+3n/an/an/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of yeast phosphomannose isomerase (PMI)


Bioorg Med Chem Lett 8: 2303-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00417-x
BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens)
BDBM50071516
PNG
(2-[4-(3,4-Dichloro-phenylsulfanyl)-butyrylamino]-i...)
Show SMILES ONC(=O)C1(Cc2ccccc2C1)NC(=O)CCCSc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O3S/c21-16-8-7-15(10-17(16)22)28-9-3-6-18(25)23-20(19(26)24-27)11-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,10,27H,3,6,9,11-12H2,(H,23,25)(H,24,26)
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2.60E+4n/an/an/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition constant against phosphomannose isomerase enzyme of Candida albicans (CaPMI)


Bioorg Med Chem Lett 8: 2303-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00417-x
BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50070228
PNG
(2-(2-Mercapto-acetyl)-nonanoic acid ((S)-2,2-dimet...)
Show SMILES CCCCCCCC(C(=O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C
Show InChI InChI=1S/C18H34N2O3S/c1-6-7-8-9-10-11-13(14(21)12-24)16(22)20-15(17(23)19-5)18(2,3)4/h13,15,24H,6-12H2,1-5H3,(H,19,23)(H,20,22)/t13?,15-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against gelatinase-B(MMP-9).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50070227
PNG
(2-(2-Mercapto-acetyl)-nonanoic acid ((S)-3-methyl-...)
Show SMILES CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
Show InChI InChI=1S/C23H36N2O3S/c1-4-5-6-7-11-14-19(21(26)16-29)22(27)25-20(15-17(2)3)23(28)24-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,29H,4-7,11,14-16H2,1-3H3,(H,24,28)(H,25,27)/t19?,20-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against gelatinase-B(MMP-9).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50070247
PNG
(2-(2-Mercapto-acetyl)-nonanoic acid ((S)-2-cyclohe...)
Show SMILES CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C28H44N2O3S/c1-2-3-4-5-12-17-24(26(31)21-34)27(32)30-25(20-23-15-10-7-11-16-23)28(33)29-19-18-22-13-8-6-9-14-22/h6,8-9,13-14,23-25,34H,2-5,7,10-12,15-21H2,1H3,(H,29,33)(H,30,32)/t24?,25-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against gelatinase-B(MMP-9).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM50070250
PNG
(2-(1-Hydroxy-2-mercapto-ethyl)-5-phenyl-pentanoic ...)
Show SMILES OC(CS)C(CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C30H42N2O3S/c33-28(22-36)26(18-10-17-23-11-4-1-5-12-23)29(34)32-27(21-25-15-8-3-9-16-25)30(35)31-20-19-24-13-6-2-7-14-24/h1-2,4-7,11-14,25-28,33,36H,3,8-10,15-22H2,(H,31,35)(H,32,34)/t26?,27-,28?/m0/s1
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n/an/a>2n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against stromelysin-3 (MMP-3)


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50070226
PNG
(2-(2-Mercapto-acetyl)-nonanoic acid {(S)-2-cyclohe...)
Show SMILES CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C28H45N3O5S2/c1-2-3-4-5-9-12-24(26(32)20-37)27(33)31-25(19-22-10-7-6-8-11-22)28(34)30-18-17-21-13-15-23(16-14-21)38(29,35)36/h13-16,22,24-25,37H,2-12,17-20H2,1H3,(H,30,34)(H,31,33)(H2,29,35,36)/t24?,25-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against gelatinase-B(MMP-9).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50070223
PNG
(2-(2-Mercapto-acetyl)-nonanoic acid ((S)-3-methyl-...)
Show SMILES CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C25H40N2O3S/c1-4-5-6-7-11-14-21(23(28)18-31)24(29)27-22(17-19(2)3)25(30)26-16-15-20-12-9-8-10-13-20/h8-10,12-13,19,21-22,31H,4-7,11,14-18H2,1-3H3,(H,26,30)(H,27,29)/t21?,22-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against gelatinase-B(MMP-9).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50070239
PNG
(2-(2-Mercapto-acetyl)-nonanoic acid [(S)-3-methyl-...)
Show SMILES CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C23H43N3O4S/c1-4-5-6-7-8-9-19(21(27)17-31)22(28)25-20(16-18(2)3)23(29)24-10-11-26-12-14-30-15-13-26/h18-20,31H,4-17H2,1-3H3,(H,24,29)(H,25,28)/t19?,20-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against gelatinase-B(MMP-9).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50070229
PNG
(2-(2-Mercapto-acetyl)-4-methyl-pentanoic acid ((S)...)
Show SMILES CNC(=O)[C@@H](NC(=O)C(CC(C)C)C(=O)CS)C(C)(C)C
Show InChI InChI=1S/C15H28N2O3S/c1-9(2)7-10(11(18)8-21)13(19)17-12(14(20)16-6)15(3,4)5/h9-10,12,21H,7-8H2,1-6H3,(H,16,20)(H,17,19)/t10?,12-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against gelatinase-B(MMP-9).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50070233
PNG
(2-(1-Hydroxy-2-mercapto-ethyl)-nonanoic acid [(S)-...)
Show SMILES CCCCCCCC(C(O)CS)C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(C)cc1)C(=O)NC(=O)C(CC(C)C)NCC
Show InChI InChI=1S/C32H56N4O6S2/c1-6-8-9-10-11-14-26(29(37)22-43)30(38)35-27(31(39)36-32(40)28(33-7-2)21-23(3)4)15-12-13-20-34-44(41,42)25-18-16-24(5)17-19-25/h16-19,23,26-29,33-34,37,43H,6-15,20-22H2,1-5H3,(H,35,38)(H,36,39,40)/t26?,27-,28?,29?/m0/s1
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Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against collagenase-1(MMP-1).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50070241
PNG
(2-(2-Mercapto-acetyl)-nonanoic acid [(S)-1-(2-ethy...)
Show SMILES CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C(CC(C)C)NCC
Show InChI InChI=1S/C25H47N3O4S/c1-7-9-10-11-12-13-19(22(29)16-33)23(30)27-21(15-18(5)6)25(32)28-24(31)20(26-8-2)14-17(3)4/h17-21,26,33H,7-16H2,1-6H3,(H,27,30)(H,28,31,32)/t19?,20?,21-/m0/s1
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n/an/a>10n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against collagenase-1(MMP-1).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50070235
PNG
(2-(1-Hydroxy-2-mercapto-ethyl)-nonanoic acid [(S)-...)
Show SMILES CCCCCCCC(C(O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C23H45N3O4S/c1-4-5-6-7-8-9-19(21(27)17-31)22(28)25-20(16-18(2)3)23(29)24-10-11-26-12-14-30-15-13-26/h18-21,27,31H,4-17H2,1-3H3,(H,24,29)(H,25,28)/t19?,20-,21?/m0/s1
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Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against collagenase-1(MMP-1).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM50070240
PNG
(2-(2-Mercapto-acetyl)-nonanoic acid [(S)-1-(2-ethy...)
Show SMILES CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(C)cc1)C(=O)NC(=O)C(CC(C)C)NCC
Show InChI InChI=1S/C32H54N4O6S2/c1-6-8-9-10-11-14-26(29(37)22-43)30(38)35-27(31(39)36-32(40)28(33-7-2)21-23(3)4)15-12-13-20-34-44(41,42)25-18-16-24(5)17-19-25/h16-19,23,26-28,33-34,43H,6-15,20-22H2,1-5H3,(H,35,38)(H,36,39,40)/t26?,27-,28?/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against stromelysin-3 (MMP-3)


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50070229
PNG
(2-(2-Mercapto-acetyl)-4-methyl-pentanoic acid ((S)...)
Show SMILES CNC(=O)[C@@H](NC(=O)C(CC(C)C)C(=O)CS)C(C)(C)C
Show InChI InChI=1S/C15H28N2O3S/c1-9(2)7-10(11(18)8-21)13(19)17-12(14(20)16-6)15(3,4)5/h9-10,12,21H,7-8H2,1-6H3,(H,16,20)(H,17,19)/t10?,12-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against collagenase-1(MMP-1).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50070228
PNG
(2-(2-Mercapto-acetyl)-nonanoic acid ((S)-2,2-dimet...)
Show SMILES CCCCCCCC(C(=O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C
Show InChI InChI=1S/C18H34N2O3S/c1-6-7-8-9-10-11-13(14(21)12-24)16(22)20-15(17(23)19-5)18(2,3)4/h13,15,24H,6-12H2,1-5H3,(H,19,23)(H,20,22)/t13?,15-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against collagenase-1(MMP-1).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM50070228
PNG
(2-(2-Mercapto-acetyl)-nonanoic acid ((S)-2,2-dimet...)
Show SMILES CCCCCCCC(C(=O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C
Show InChI InChI=1S/C18H34N2O3S/c1-6-7-8-9-10-11-13(14(21)12-24)16(22)20-15(17(23)19-5)18(2,3)4/h13,15,24H,6-12H2,1-5H3,(H,19,23)(H,20,22)/t13?,15-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against stromelysin-3 (MMP-3)


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50070234
PNG
(2-(2-Mercapto-acetyl)-4-methyl-pentanoic acid [(S)...)
Show SMILES CC(C)CC(C(=O)CS)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C
Show InChI InChI=1S/C19H29N3O3S/c1-12(2)10-13(14(23)11-26)17(24)22-16(19(3,4)5)18(25)21-15-8-6-7-9-20-15/h6-9,12-13,16,26H,10-11H2,1-5H3,(H,22,24)(H,20,21,25)/t13?,16-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against gelatinase-B(MMP-9).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50070230
PNG
(2-(1-Hydroxy-2-mercapto-ethyl)-nonanoic acid ((S)-...)
Show SMILES CCCCCCCC(C(O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C25H42N2O3S/c1-4-5-6-7-11-14-21(23(28)18-31)24(29)27-22(17-19(2)3)25(30)26-16-15-20-12-9-8-10-13-20/h8-10,12-13,19,21-23,28,31H,4-7,11,14-18H2,1-3H3,(H,26,30)(H,27,29)/t21?,22-,23?/m0/s1
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n/an/a>20n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against collagenase-1(MMP-1).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50070244
PNG
(2-(1-Hydroxy-2-mercapto-ethyl)-nonanoic acid [(S)-...)
Show SMILES CCCCCCCC(C(O)CS)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C26H49N3O4S/c1-2-3-4-5-9-12-22(24(30)20-34)25(31)28-23(19-21-10-7-6-8-11-21)26(32)27-13-14-29-15-17-33-18-16-29/h21-24,30,34H,2-20H2,1H3,(H,27,32)(H,28,31)/t22?,23-,24?/m0/s1
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n/an/a>20n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against collagenase-1(MMP-1).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM50070225
PNG
(2-(1-Hydroxy-2-mercapto-ethyl)-4-methyl-pentanoic ...)
Show SMILES CNC(=O)[C@@H](NC(=O)C(CC(C)C)C(O)CS)C(C)(C)C
Show InChI InChI=1S/C15H30N2O3S/c1-9(2)7-10(11(18)8-21)13(19)17-12(14(20)16-6)15(3,4)5/h9-12,18,21H,7-8H2,1-6H3,(H,16,20)(H,17,19)/t10?,11?,12-/m1/s1
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n/an/a>20n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against stromelysin-3 (MMP-3)


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50070223
PNG
(2-(2-Mercapto-acetyl)-nonanoic acid ((S)-3-methyl-...)
Show SMILES CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C25H40N2O3S/c1-4-5-6-7-11-14-21(23(28)18-31)24(29)27-22(17-19(2)3)25(30)26-16-15-20-12-9-8-10-13-20/h8-10,12-13,19,21-22,31H,4-7,11,14-18H2,1-3H3,(H,26,30)(H,27,29)/t21?,22-/m0/s1
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n/an/a>20n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against collagenase-1(MMP-1).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50076153
PNG
(2-((2S,5R)-2-(4-nitrobenzyl)-5-(mercaptomethyl)-3,...)
Show SMILES COc1ccc(cc1)C(N1[C@@H](Cc2ccc(cc2)[N+]([O-])=O)C(=O)N[C@@H](CS)C1=O)C(=O)NC(C)(C)C
Show InChI InChI=1S/C25H30N4O6S/c1-25(2,3)27-23(31)21(16-7-11-18(35-4)12-8-16)28-20(22(30)26-19(14-36)24(28)32)13-15-5-9-17(10-6-15)29(33)34/h5-12,19-21,36H,13-14H2,1-4H3,(H,26,30)(H,27,31)/t19-,20-,21?/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Matrix metalloprotease-1


J Med Chem 42: 1348-57 (1999)


Article DOI: 10.1021/jm980475p
BindingDB Entry DOI: 10.7270/Q24Q7T5X
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM50070236
PNG
(2-(2-Mercapto-acetyl)-nonanoic acid {(S)-2,2-dimet...)
Show SMILES CCCCCCCC(C(=O)CS)C(=O)N[C@H](C(=O)NCCc1ccc(cc1)S(N)(=O)=O)C(C)(C)C
Show InChI InChI=1S/C25H41N3O5S2/c1-5-6-7-8-9-10-20(21(29)17-34)23(30)28-22(25(2,3)4)24(31)27-16-15-18-11-13-19(14-12-18)35(26,32)33/h11-14,20,22,34H,5-10,15-17H2,1-4H3,(H,27,31)(H,28,30)(H2,26,32,33)/t20?,22-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against stromelysin-3 (MMP-3)


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50076158
PNG
(2-((2S,5R)-2-(4-nitrobenzyl)-5-(mercaptomethyl)-3,...)
Show SMILES CC(C)CC(N1[C@@H](Cc2ccc(cc2)[N+]([O-])=O)C(=O)N[C@@H](CS)C1=O)C(=O)NC(C)(C)C
Show InChI InChI=1S/C22H32N4O5S/c1-13(2)10-17(20(28)24-22(3,4)5)25-18(19(27)23-16(12-32)21(25)29)11-14-6-8-15(9-7-14)26(30)31/h6-9,13,16-18,32H,10-12H2,1-5H3,(H,23,27)(H,24,28)/t16-,17?,18-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Matrix metalloprotease-1


J Med Chem 42: 1348-57 (1999)


Article DOI: 10.1021/jm980475p
BindingDB Entry DOI: 10.7270/Q24Q7T5X
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50076151
PNG
(2-((2S,5R)-2-(4-nitrobenzyl)-5-(mercaptomethyl)-3,...)
Show SMILES CC(C)(C)NC(=O)C(N1[C@@H](Cc2ccc(cc2)[N+]([O-])=O)C(=O)N[C@@H](CS)C1=O)c1ccccc1
Show InChI InChI=1S/C24H28N4O5S/c1-24(2,3)26-22(30)20(16-7-5-4-6-8-16)27-19(21(29)25-18(14-34)23(27)31)13-15-9-11-17(12-10-15)28(32)33/h4-12,18-20,34H,13-14H2,1-3H3,(H,25,29)(H,26,30)/t18-,19-,20?/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Matrix metalloprotease-1


J Med Chem 42: 1348-57 (1999)


Article DOI: 10.1021/jm980475p
BindingDB Entry DOI: 10.7270/Q24Q7T5X
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM50070241
PNG
(2-(2-Mercapto-acetyl)-nonanoic acid [(S)-1-(2-ethy...)
Show SMILES CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C(CC(C)C)NCC
Show InChI InChI=1S/C25H47N3O4S/c1-7-9-10-11-12-13-19(22(29)16-33)23(30)27-21(15-18(5)6)25(32)28-24(31)20(26-8-2)14-17(3)4/h17-21,26,33H,7-16H2,1-6H3,(H,27,30)(H,28,31,32)/t19?,20?,21-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against stromelysin-3 (MMP-3)


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM50070242
PNG
(2-(2-Mercapto-acetyl)-nonanoic acid [(S)-1-(2-ethy...)
Show SMILES CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CCCC)C(=O)NC(=O)C(CC(C)C)NCC
Show InChI InChI=1S/C25H47N3O4S/c1-6-9-11-12-13-14-19(22(29)17-33)23(30)27-20(15-10-7-2)24(31)28-25(32)21(26-8-3)16-18(4)5/h18-21,26,33H,6-17H2,1-5H3,(H,27,30)(H,28,31,32)/t19?,20-,21?/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against stromelysin-3 (MMP-3)


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50064797
PNG
((3R,6S)-6-Cyclohexylmethyl-3-mercaptomethyl-1-(4-m...)
Show SMILES COc1ccc(CN2[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C2=O)cc1
Show InChI InChI=1S/C20H28N2O3S/c1-25-16-9-7-15(8-10-16)12-22-18(11-14-5-3-2-4-6-14)19(23)21-17(13-26)20(22)24/h7-10,14,17-18,26H,2-6,11-13H2,1H3,(H,21,23)/t17-,18-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Matrix Metalloproteinase-1


J Med Chem 41: 2194-200 (1998)


Article DOI: 10.1021/jm980133j
BindingDB Entry DOI: 10.7270/Q2J38RN8
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50070241
PNG
(2-(2-Mercapto-acetyl)-nonanoic acid [(S)-1-(2-ethy...)
Show SMILES CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C(CC(C)C)NCC
Show InChI InChI=1S/C25H47N3O4S/c1-7-9-10-11-12-13-19(22(29)16-33)23(30)27-21(15-18(5)6)25(32)28-24(31)20(26-8-2)14-17(3)4/h17-21,26,33H,7-16H2,1-6H3,(H,27,30)(H,28,31,32)/t19?,20?,21-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against gelatinase-B(MMP-9).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50064797
PNG
((3R,6S)-6-Cyclohexylmethyl-3-mercaptomethyl-1-(4-m...)
Show SMILES COc1ccc(CN2[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C2=O)cc1
Show InChI InChI=1S/C20H28N2O3S/c1-25-16-9-7-15(8-10-16)12-22-18(11-14-5-3-2-4-6-14)19(23)21-17(13-26)20(22)24/h7-10,14,17-18,26H,2-6,11-13H2,1H3,(H,21,23)/t17-,18-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Matrix metalloprotease-1


J Med Chem 42: 1348-57 (1999)


Article DOI: 10.1021/jm980475p
BindingDB Entry DOI: 10.7270/Q24Q7T5X
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50064794
PNG
((3R,6S)-6-Cyclohexylmethyl-3-mercaptomethyl-1-quin...)
Show SMILES SC[C@@H]1NC(=O)[C@H](CC2CCCCC2)N(Cc2ccc3ccccc3n2)C1=O
Show InChI InChI=1S/C22H27N3O2S/c26-21-20(12-15-6-2-1-3-7-15)25(22(27)19(14-28)24-21)13-17-11-10-16-8-4-5-9-18(16)23-17/h4-5,8-11,15,19-20,28H,1-3,6-7,12-14H2,(H,24,26)/t19-,20-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Matrix Metalloproteinase-1


J Med Chem 41: 2194-200 (1998)


Article DOI: 10.1021/jm980133j
BindingDB Entry DOI: 10.7270/Q2J38RN8
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50076152
PNG
(2-((2S,5R)-2-(4-nitrobenzyl)-5-(mercaptomethyl)-3,...)
Show SMILES CCCCCCCC(N1[C@@H](Cc2ccc(cc2)[N+]([O-])=O)C(=O)N[C@@H](CS)C1=O)C(=O)NC(C)(C)C
Show InChI InChI=1S/C25H38N4O5S/c1-5-6-7-8-9-10-20(23(31)27-25(2,3)4)28-21(22(30)26-19(16-35)24(28)32)15-17-11-13-18(14-12-17)29(33)34/h11-14,19-21,35H,5-10,15-16H2,1-4H3,(H,26,30)(H,27,31)/t19-,20?,21-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Matrix metalloprotease-1


J Med Chem 42: 1348-57 (1999)


Article DOI: 10.1021/jm980475p
BindingDB Entry DOI: 10.7270/Q24Q7T5X
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50423419
PNG
(CHEMBL251687)
Show SMILES CC(C)(C)NC(=O)C(Cc1ccccc1)N1[C@@H](Cc2ccc(cc2)[N+]([O-])=O)C(=O)N[C@@H](CS)C1=O
Show InChI InChI=1S/C25H30N4O5S/c1-25(2,3)27-23(31)21(13-16-7-5-4-6-8-16)28-20(22(30)26-19(15-35)24(28)32)14-17-9-11-18(12-10-17)29(33)34/h4-12,19-21,35H,13-15H2,1-3H3,(H,26,30)(H,27,31)/t19-,20-,21?/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Matrix metalloprotease-1


J Med Chem 42: 1348-57 (1999)


Article DOI: 10.1021/jm980475p
BindingDB Entry DOI: 10.7270/Q24Q7T5X
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50076162
PNG
(2-((2S,5R)-2-(4-nitrobenzyl)-5-(mercaptomethyl)-3,...)
Show SMILES CC(C)(C)NC(=O)C(C1CC1)N1[C@@H](Cc2ccc(cc2)[N+]([O-])=O)C(=O)N[C@@H](CS)C1=O
Show InChI InChI=1S/C21H28N4O5S/c1-21(2,3)23-19(27)17(13-6-7-13)24-16(18(26)22-15(11-31)20(24)28)10-12-4-8-14(9-5-12)25(29)30/h4-5,8-9,13,15-17,31H,6-7,10-11H2,1-3H3,(H,22,26)(H,23,27)/t15-,16-,17?/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Matrix metalloprotease-1


J Med Chem 42: 1348-57 (1999)


Article DOI: 10.1021/jm980475p
BindingDB Entry DOI: 10.7270/Q24Q7T5X
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM50070223
PNG
(2-(2-Mercapto-acetyl)-nonanoic acid ((S)-3-methyl-...)
Show SMILES CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C25H40N2O3S/c1-4-5-6-7-11-14-21(23(28)18-31)24(29)27-22(17-19(2)3)25(30)26-16-15-20-12-9-8-10-13-20/h8-10,12-13,19,21-22,31H,4-7,11,14-18H2,1-3H3,(H,26,30)(H,27,29)/t21?,22-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against stromelysin-3 (MMP-3)


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50076159
PNG
(2-((2S,5R)-2-(4-nitrobenzyl)-5-(mercaptomethyl)-3,...)
Show SMILES CCc1ccc(cc1)C(N1[C@@H](Cc2ccc(cc2)[N+]([O-])=O)C(=O)N[C@@H](CS)C1=O)C(=O)NC(C)(C)C
Show InChI InChI=1S/C26H32N4O5S/c1-5-16-6-10-18(11-7-16)22(24(32)28-26(2,3)4)29-21(23(31)27-20(15-36)25(29)33)14-17-8-12-19(13-9-17)30(34)35/h6-13,20-22,36H,5,14-15H2,1-4H3,(H,27,31)(H,28,32)/t20-,21-,22?/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Matrix metalloprotease-1


J Med Chem 42: 1348-57 (1999)


Article DOI: 10.1021/jm980475p
BindingDB Entry DOI: 10.7270/Q24Q7T5X
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM50070226
PNG
(2-(2-Mercapto-acetyl)-nonanoic acid {(S)-2-cyclohe...)
Show SMILES CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C28H45N3O5S2/c1-2-3-4-5-9-12-24(26(32)20-37)27(33)31-25(19-22-10-7-6-8-11-22)28(34)30-18-17-21-13-15-23(16-14-21)38(29,35)36/h13-16,22,24-25,37H,2-12,17-20H2,1H3,(H,30,34)(H,31,33)(H2,29,35,36)/t24?,25-/m0/s1
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n/an/a 43n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against stromelysin-3 (MMP-3)


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50076155
PNG
((3R,6S)-3-Mercaptomethyl-1-(4-methoxy-benzyl)-6-(4...)
Show SMILES COc1ccc(CN2[C@@H](Cc3ccc(cc3)[N+]([O-])=O)C(=O)N[C@@H](CS)C2=O)cc1
Show InChI InChI=1S/C20H21N3O5S/c1-28-16-8-4-14(5-9-16)11-22-18(19(24)21-17(12-29)20(22)25)10-13-2-6-15(7-3-13)23(26)27/h2-9,17-18,29H,10-12H2,1H3,(H,21,24)/t17-,18-/m0/s1
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n/an/a 47n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Matrix metalloprotease-1


J Med Chem 42: 1348-57 (1999)


Article DOI: 10.1021/jm980475p
BindingDB Entry DOI: 10.7270/Q24Q7T5X
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50064792
PNG
((3R,6S)-1,6-Bis-cyclohexylmethyl-3-mercaptomethyl-...)
Show SMILES SC[C@@H]1NC(=O)[C@H](CC2CCCCC2)N(CC2CCCCC2)C1=O
Show InChI InChI=1S/C19H32N2O2S/c22-18-17(11-14-7-3-1-4-8-14)21(19(23)16(13-24)20-18)12-15-9-5-2-6-10-15/h14-17,24H,1-13H2,(H,20,22)/t16-,17-/m0/s1
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n/an/a 47n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of collagenase-1 (Matrix metalloproteinase-1)


J Med Chem 41: 2194-200 (1998)


Article DOI: 10.1021/jm980133j
BindingDB Entry DOI: 10.7270/Q2J38RN8
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50064792
PNG
((3R,6S)-1,6-Bis-cyclohexylmethyl-3-mercaptomethyl-...)
Show SMILES SC[C@@H]1NC(=O)[C@H](CC2CCCCC2)N(CC2CCCCC2)C1=O
Show InChI InChI=1S/C19H32N2O2S/c22-18-17(11-14-7-3-1-4-8-14)21(19(23)16(13-24)20-18)12-15-9-5-2-6-10-15/h14-17,24H,1-13H2,(H,20,22)/t16-,17-/m0/s1
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n/an/a 47n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Matrix Metalloproteinase-1


J Med Chem 41: 2194-200 (1998)


Article DOI: 10.1021/jm980133j
BindingDB Entry DOI: 10.7270/Q2J38RN8
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50076156
PNG
((3R,6R)-3-Mercaptomethyl-1-(4-methoxy-benzyl)-6-(4...)
Show SMILES COc1ccc(CSC[C@@H]2N(Cc3ccc(OC)cc3)C(=O)[C@H](CS)NC2=O)cc1
Show InChI InChI=1S/C22H26N2O4S2/c1-27-17-7-3-15(4-8-17)11-24-20(21(25)23-19(12-29)22(24)26)14-30-13-16-5-9-18(28-2)10-6-16/h3-10,19-20,29H,11-14H2,1-2H3,(H,23,25)/t19-,20-/m0/s1
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n/an/a 52n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Matrix metalloprotease-9


J Med Chem 42: 1348-57 (1999)


Article DOI: 10.1021/jm980475p
BindingDB Entry DOI: 10.7270/Q24Q7T5X
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50064798
PNG
((3R,6S)-6-Benzyl-3-mercaptomethyl-1-(4-methoxy-ben...)
Show SMILES COc1ccc(CN2[C@@H](Cc3ccccc3)C(=O)N[C@@H](CS)C2=O)cc1
Show InChI InChI=1S/C20H22N2O3S/c1-25-16-9-7-15(8-10-16)12-22-18(11-14-5-3-2-4-6-14)19(23)21-17(13-26)20(22)24/h2-10,17-18,26H,11-13H2,1H3,(H,21,23)/t17-,18-/m0/s1
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n/an/a 64n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Matrix Metalloproteinase-1


J Med Chem 41: 2194-200 (1998)


Article DOI: 10.1021/jm980133j
BindingDB Entry DOI: 10.7270/Q2J38RN8
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50076154
PNG
((3R,6S)-3-(mercaptomethyl)-6-(4-nitrobenzyl)-1-pro...)
Show SMILES CCCN1[C@@H](Cc2ccc(cc2)[N+]([O-])=O)C(=O)N[C@@H](CS)C1=O
Show InChI InChI=1S/C15H19N3O4S/c1-2-7-17-13(14(19)16-12(9-23)15(17)20)8-10-3-5-11(6-4-10)18(21)22/h3-6,12-13,23H,2,7-9H2,1H3,(H,16,19)/t12-,13-/m0/s1
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n/an/a 65n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Matrix metalloprotease-1


J Med Chem 42: 1348-57 (1999)


Article DOI: 10.1021/jm980475p
BindingDB Entry DOI: 10.7270/Q24Q7T5X
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50070234
PNG
(2-(2-Mercapto-acetyl)-4-methyl-pentanoic acid [(S)...)
Show SMILES CC(C)CC(C(=O)CS)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C
Show InChI InChI=1S/C19H29N3O3S/c1-12(2)10-13(14(23)11-26)17(24)22-16(19(3,4)5)18(25)21-15-8-6-7-9-20-15/h6-9,12-13,16,26H,10-11H2,1-5H3,(H,22,24)(H,20,21,25)/t13?,16-/m1/s1
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n/an/a 69n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against collagenase-1(MMP-1).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50076160
PNG
(2-((2S,5R)-2-(4-nitrobenzyl)-5-(mercaptomethyl)-3,...)
Show SMILES CCCCOc1ccc(cc1)C(N1[C@@H](Cc2ccc(cc2)[N+]([O-])=O)C(=O)N[C@@H](CS)C1=O)C(=O)NC(C)(C)C
Show InChI InChI=1S/C28H36N4O6S/c1-5-6-15-38-21-13-9-19(10-14-21)24(26(34)30-28(2,3)4)31-23(25(33)29-22(17-39)27(31)35)16-18-7-11-20(12-8-18)32(36)37/h7-14,22-24,39H,5-6,15-17H2,1-4H3,(H,29,33)(H,30,34)/t22-,23-,24?/m0/s1
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n/an/a 73n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Matrix metalloprotease-1


J Med Chem 42: 1348-57 (1999)


Article DOI: 10.1021/jm980475p
BindingDB Entry DOI: 10.7270/Q24Q7T5X
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50076150
PNG
((3R,6S)-3-Mercaptomethyl-6-(4-nitro-benzyl)-1-quin...)
Show SMILES [O-][N+](=O)c1ccc(C[C@@H]2N(Cc3ccc4ccccc4n3)C(=O)[C@H](CS)NC2=O)cc1
Show InChI InChI=1S/C22H20N4O4S/c27-21-20(11-14-5-9-17(10-6-14)26(29)30)25(22(28)19(13-31)24-21)12-16-8-7-15-3-1-2-4-18(15)23-16/h1-10,19-20,31H,11-13H2,(H,24,27)/t19-,20-/m0/s1
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n/an/a 74n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Matrix metalloprotease-1


J Med Chem 42: 1348-57 (1999)


Article DOI: 10.1021/jm980475p
BindingDB Entry DOI: 10.7270/Q24Q7T5X
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50064797
PNG
((3R,6S)-6-Cyclohexylmethyl-3-mercaptomethyl-1-(4-m...)
Show SMILES COc1ccc(CN2[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C2=O)cc1
Show InChI InChI=1S/C20H28N2O3S/c1-25-16-9-7-15(8-10-16)12-22-18(11-14-5-3-2-4-6-14)19(23)21-17(13-26)20(22)24/h7-10,14,17-18,26H,2-6,11-13H2,1H3,(H,21,23)/t17-,18-/m0/s1
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n/an/a 79n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Matrix metalloprotease-9


J Med Chem 42: 1348-57 (1999)


Article DOI: 10.1021/jm980475p
BindingDB Entry DOI: 10.7270/Q24Q7T5X
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50064797
PNG
((3R,6S)-6-Cyclohexylmethyl-3-mercaptomethyl-1-(4-m...)
Show SMILES COc1ccc(CN2[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C2=O)cc1
Show InChI InChI=1S/C20H28N2O3S/c1-25-16-9-7-15(8-10-16)12-22-18(11-14-5-3-2-4-6-14)19(23)21-17(13-26)20(22)24/h7-10,14,17-18,26H,2-6,11-13H2,1H3,(H,21,23)/t17-,18-/m0/s1
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n/an/a 79n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Matrix Metalloproteinase-9


J Med Chem 41: 2194-200 (1998)


Article DOI: 10.1021/jm980133j
BindingDB Entry DOI: 10.7270/Q2J38RN8
More data for this
Ligand-Target Pair
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