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Compile Data Set for Download or QSAR

Found 39 hits Enz. Inhib. hit(s) with all data for entry = 50017561   
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
Interstitial collagenase


(Homo sapiens (Human))
BDBM30344
PNG
(Cipemastat | Trocade)
Show SMILES CN1C(=O)N(C[C@@H]([C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)NO)C(=O)C1(C)C |r|
Show InChI InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP1


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50183784
PNG
((2S,3R)-N1-((S)-3,3-dimethyl-1-(methylamino)-1-oxo...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@@H]([C@H](CO)C(=O)NO)c1ccc(OC)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C19H29N3O6/c1-19(2,3)15(18(26)20-4)21-17(25)14(13(10-23)16(24)22-27)11-6-8-12(28-5)9-7-11/h6-9,13-15,23,27H,10H2,1-5H3,(H,20,26)(H,21,25)(H,22,24)/t13-,14+,15+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP13


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50183784
PNG
((2S,3R)-N1-((S)-3,3-dimethyl-1-(methylamino)-1-oxo...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@@H]([C@H](CO)C(=O)NO)c1ccc(OC)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C19H29N3O6/c1-19(2,3)15(18(26)20-4)21-17(25)14(13(10-23)16(24)22-27)11-6-8-12(28-5)9-7-11/h6-9,13-15,23,27H,10H2,1-5H3,(H,20,26)(H,21,25)(H,22,24)/t13-,14+,15+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant TACE


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50183783
PNG
((2S,3R)-N1-((S)-3,3-dimethyl-1-(methylamino)-1-oxo...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@@H]([C@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)c1ccc(OC)cc1)C(C)(C)C
Show InChI InChI=1S/C25H37N5O7/c1-24(2,3)18(21(33)26-6)27-20(32)17(14-9-11-15(37-8)12-10-14)16(19(31)28-36)13-30-22(34)25(4,5)29(7)23(30)35/h9-12,16-18,36H,13H2,1-8H3,(H,26,33)(H,27,32)(H,28,31)/t16-,17+,18+/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP1


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50183781
PNG
((S)-1-((2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbam...)
Show SMILES CC[C@@H]([C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(Cl)cc1)C(=O)NO
Show InChI InChI=1S/C19H26ClN3O4/c1-3-14(17(24)22-27)16(12-7-9-13(20)10-8-12)19(26)23-11-5-4-6-15(23)18(25)21-2/h7-10,14-16,27H,3-6,11H2,1-2H3,(H,21,25)(H,22,24)/t14-,15-,16+/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP1


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50183784
PNG
((2S,3R)-N1-((S)-3,3-dimethyl-1-(methylamino)-1-oxo...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@@H]([C@H](CO)C(=O)NO)c1ccc(OC)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C19H29N3O6/c1-19(2,3)15(18(26)20-4)21-17(25)14(13(10-23)16(24)22-27)11-6-8-12(28-5)9-7-11/h6-9,13-15,23,27H,10H2,1-5H3,(H,20,26)(H,21,25)(H,22,24)/t13-,14+,15+/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP3


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM30344
PNG
(Cipemastat | Trocade)
Show SMILES CN1C(=O)N(C[C@@H]([C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)NO)C(=O)C1(C)C |r|
Show InChI InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
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1n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP13


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50183784
PNG
((2S,3R)-N1-((S)-3,3-dimethyl-1-(methylamino)-1-oxo...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@@H]([C@H](CO)C(=O)NO)c1ccc(OC)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C19H29N3O6/c1-19(2,3)15(18(26)20-4)21-17(25)14(13(10-23)16(24)22-27)11-6-8-12(28-5)9-7-11/h6-9,13-15,23,27H,10H2,1-5H3,(H,20,26)(H,21,25)(H,22,24)/t13-,14+,15+/m0/s1
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1n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP1


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50183781
PNG
((S)-1-((2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbam...)
Show SMILES CC[C@@H]([C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(Cl)cc1)C(=O)NO
Show InChI InChI=1S/C19H26ClN3O4/c1-3-14(17(24)22-27)16(12-7-9-13(20)10-8-12)19(26)23-11-5-4-6-15(23)18(25)21-2/h7-10,14-16,27H,3-6,11H2,1-2H3,(H,21,25)(H,22,24)/t14-,15-,16+/m0/s1
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2n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP13


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50183783
PNG
((2S,3R)-N1-((S)-3,3-dimethyl-1-(methylamino)-1-oxo...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@@H]([C@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)c1ccc(OC)cc1)C(C)(C)C
Show InChI InChI=1S/C25H37N5O7/c1-24(2,3)18(21(33)26-6)27-20(32)17(14-9-11-15(37-8)12-10-14)16(19(31)28-36)13-30-22(34)25(4,5)29(7)23(30)35/h9-12,16-18,36H,13H2,1-8H3,(H,26,33)(H,27,32)(H,28,31)/t16-,17+,18+/m0/s1
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3n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP13


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50183781
PNG
((S)-1-((2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbam...)
Show SMILES CC[C@@H]([C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(Cl)cc1)C(=O)NO
Show InChI InChI=1S/C19H26ClN3O4/c1-3-14(17(24)22-27)16(12-7-9-13(20)10-8-12)19(26)23-11-5-4-6-15(23)18(25)21-2/h7-10,14-16,27H,3-6,11H2,1-2H3,(H,21,25)(H,22,24)/t14-,15-,16+/m0/s1
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5n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP3


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50183781
PNG
((S)-1-((2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbam...)
Show SMILES CC[C@@H]([C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(Cl)cc1)C(=O)NO
Show InChI InChI=1S/C19H26ClN3O4/c1-3-14(17(24)22-27)16(12-7-9-13(20)10-8-12)19(26)23-11-5-4-6-15(23)18(25)21-2/h7-10,14-16,27H,3-6,11H2,1-2H3,(H,21,25)(H,22,24)/t14-,15-,16+/m0/s1
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5n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant TACE


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50183785
PNG
((S)-1-((2S,3S)-3-(hydroxycarbamoyl)-2-(4-methoxyph...)
Show SMILES CC[C@@H]([C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(OC)cc1)C(=O)NO
Show InChI InChI=1S/C20H29N3O5/c1-4-15(18(24)22-27)17(13-8-10-14(28-3)11-9-13)20(26)23-12-6-5-7-16(23)19(25)21-2/h8-11,15-17,27H,4-7,12H2,1-3H3,(H,21,25)(H,22,24)/t15-,16-,17+/m0/s1
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7n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP13


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50183787
PNG
((S)-1-((2S,3R)-4-(hydroxyamino)-3-(hydroxymethyl)-...)
Show SMILES CNC(=O)[C@@H]1CCCCN1C(=O)[C@@H]([C@H](CO)C(=O)NO)c1ccc(OC)cc1
Show InChI InChI=1S/C19H27N3O6/c1-20-18(25)15-5-3-4-10-22(15)19(26)16(14(11-23)17(24)21-27)12-6-8-13(28-2)9-7-12/h6-9,14-16,23,27H,3-5,10-11H2,1-2H3,(H,20,25)(H,21,24)/t14-,15-,16+/m0/s1
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8n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant TACE


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50183785
PNG
((S)-1-((2S,3S)-3-(hydroxycarbamoyl)-2-(4-methoxyph...)
Show SMILES CC[C@@H]([C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(OC)cc1)C(=O)NO
Show InChI InChI=1S/C20H29N3O5/c1-4-15(18(24)22-27)17(13-8-10-14(28-3)11-9-13)20(26)23-12-6-5-7-16(23)19(25)21-2/h8-11,15-17,27H,4-7,12H2,1-3H3,(H,21,25)(H,22,24)/t15-,16-,17+/m0/s1
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8n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant TACE


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50183787
PNG
((S)-1-((2S,3R)-4-(hydroxyamino)-3-(hydroxymethyl)-...)
Show SMILES CNC(=O)[C@@H]1CCCCN1C(=O)[C@@H]([C@H](CO)C(=O)NO)c1ccc(OC)cc1
Show InChI InChI=1S/C19H27N3O6/c1-20-18(25)15-5-3-4-10-22(15)19(26)16(14(11-23)17(24)21-27)12-6-8-13(28-2)9-7-12/h6-9,14-16,23,27H,3-5,10-11H2,1-2H3,(H,20,25)(H,21,24)/t14-,15-,16+/m0/s1
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10n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP13


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50183785
PNG
((S)-1-((2S,3S)-3-(hydroxycarbamoyl)-2-(4-methoxyph...)
Show SMILES CC[C@@H]([C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(OC)cc1)C(=O)NO
Show InChI InChI=1S/C20H29N3O5/c1-4-15(18(24)22-27)17(13-8-10-14(28-3)11-9-13)20(26)23-12-6-5-7-16(23)19(25)21-2/h8-11,15-17,27H,4-7,12H2,1-3H3,(H,21,25)(H,22,24)/t15-,16-,17+/m0/s1
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11n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP3


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50183783
PNG
((2S,3R)-N1-((S)-3,3-dimethyl-1-(methylamino)-1-oxo...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@@H]([C@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)c1ccc(OC)cc1)C(C)(C)C
Show InChI InChI=1S/C25H37N5O7/c1-24(2,3)18(21(33)26-6)27-20(32)17(14-9-11-15(37-8)12-10-14)16(19(31)28-36)13-30-22(34)25(4,5)29(7)23(30)35/h9-12,16-18,36H,13H2,1-8H3,(H,26,33)(H,27,32)(H,28,31)/t16-,17+,18+/m0/s1
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12n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP3


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50183782
PNG
((2R,3S)-N-hydroxy-3-(4-methoxyphenyl)-4-oxo-4-(pip...)
Show SMILES COc1ccc(cc1)[C@H]([C@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)C(=O)N1CCCCC1
Show InChI InChI=1S/C23H32N4O6/c1-23(2)21(30)27(22(31)25(23)3)14-17(19(28)24-32)18(15-8-10-16(33-4)11-9-15)20(29)26-12-6-5-7-13-26/h8-11,17-18,32H,5-7,12-14H2,1-4H3,(H,24,28)/t17-,18+/m0/s1
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19n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP13


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50183787
PNG
((S)-1-((2S,3R)-4-(hydroxyamino)-3-(hydroxymethyl)-...)
Show SMILES CNC(=O)[C@@H]1CCCCN1C(=O)[C@@H]([C@H](CO)C(=O)NO)c1ccc(OC)cc1
Show InChI InChI=1S/C19H27N3O6/c1-20-18(25)15-5-3-4-10-22(15)19(26)16(14(11-23)17(24)21-27)12-6-8-13(28-2)9-7-12/h6-9,14-16,23,27H,3-5,10-11H2,1-2H3,(H,20,25)(H,21,24)/t14-,15-,16+/m0/s1
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23n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP1


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50183785
PNG
((S)-1-((2S,3S)-3-(hydroxycarbamoyl)-2-(4-methoxyph...)
Show SMILES CC[C@@H]([C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(OC)cc1)C(=O)NO
Show InChI InChI=1S/C20H29N3O5/c1-4-15(18(24)22-27)17(13-8-10-14(28-3)11-9-13)20(26)23-12-6-5-7-16(23)19(25)21-2/h8-11,15-17,27H,4-7,12H2,1-3H3,(H,21,25)(H,22,24)/t15-,16-,17+/m0/s1
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25n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP1


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50183786
PNG
((2R,3S)-N-hydroxy-2-(hydroxymethyl)-3-(4-methoxyph...)
Show SMILES COc1ccc(cc1)[C@H]([C@H](CO)C(=O)NO)C(=O)N1CCCCC1
Show InChI InChI=1S/C17H24N2O5/c1-24-13-7-5-12(6-8-13)15(14(11-20)16(21)18-23)17(22)19-9-3-2-4-10-19/h5-8,14-15,20,23H,2-4,9-11H2,1H3,(H,18,21)/t14-,15+/m0/s1
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55n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP13


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM30344
PNG
(Cipemastat | Trocade)
Show SMILES CN1C(=O)N(C[C@@H]([C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)NO)C(=O)C1(C)C |r|
Show InChI InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
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56n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP3


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50183783
PNG
((2S,3R)-N1-((S)-3,3-dimethyl-1-(methylamino)-1-oxo...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@@H]([C@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)c1ccc(OC)cc1)C(C)(C)C
Show InChI InChI=1S/C25H37N5O7/c1-24(2,3)18(21(33)26-6)27-20(32)17(14-9-11-15(37-8)12-10-14)16(19(31)28-36)13-30-22(34)25(4,5)29(7)23(30)35/h9-12,16-18,36H,13H2,1-8H3,(H,26,33)(H,27,32)(H,28,31)/t16-,17+,18+/m0/s1
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57n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant TACE


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50183786
PNG
((2R,3S)-N-hydroxy-2-(hydroxymethyl)-3-(4-methoxyph...)
Show SMILES COc1ccc(cc1)[C@H]([C@H](CO)C(=O)NO)C(=O)N1CCCCC1
Show InChI InChI=1S/C17H24N2O5/c1-24-13-7-5-12(6-8-13)15(14(11-20)16(21)18-23)17(22)19-9-3-2-4-10-19/h5-8,14-15,20,23H,2-4,9-11H2,1H3,(H,18,21)/t14-,15+/m0/s1
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66n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant TACE


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50183782
PNG
((2R,3S)-N-hydroxy-3-(4-methoxyphenyl)-4-oxo-4-(pip...)
Show SMILES COc1ccc(cc1)[C@H]([C@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)C(=O)N1CCCCC1
Show InChI InChI=1S/C23H32N4O6/c1-23(2)21(30)27(22(31)25(23)3)14-17(19(28)24-32)18(15-8-10-16(33-4)11-9-15)20(29)26-12-6-5-7-13-26/h8-11,17-18,32H,5-7,12-14H2,1-4H3,(H,24,28)/t17-,18+/m0/s1
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83n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP1


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50183782
PNG
((2R,3S)-N-hydroxy-3-(4-methoxyphenyl)-4-oxo-4-(pip...)
Show SMILES COc1ccc(cc1)[C@H]([C@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)C(=O)N1CCCCC1
Show InChI InChI=1S/C23H32N4O6/c1-23(2)21(30)27(22(31)25(23)3)14-17(19(28)24-32)18(15-8-10-16(33-4)11-9-15)20(29)26-12-6-5-7-13-26/h8-11,17-18,32H,5-7,12-14H2,1-4H3,(H,24,28)/t17-,18+/m0/s1
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187n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP3


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50183786
PNG
((2R,3S)-N-hydroxy-2-(hydroxymethyl)-3-(4-methoxyph...)
Show SMILES COc1ccc(cc1)[C@H]([C@H](CO)C(=O)NO)C(=O)N1CCCCC1
Show InChI InChI=1S/C17H24N2O5/c1-24-13-7-5-12(6-8-13)15(14(11-20)16(21)18-23)17(22)19-9-3-2-4-10-19/h5-8,14-15,20,23H,2-4,9-11H2,1H3,(H,18,21)/t14-,15+/m0/s1
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213n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP1


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30344
PNG
(Cipemastat | Trocade)
Show SMILES CN1C(=O)N(C[C@@H]([C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)NO)C(=O)C1(C)C |r|
Show InChI InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
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230n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant TACE


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50183786
PNG
((2R,3S)-N-hydroxy-2-(hydroxymethyl)-3-(4-methoxyph...)
Show SMILES COc1ccc(cc1)[C@H]([C@H](CO)C(=O)NO)C(=O)N1CCCCC1
Show InChI InChI=1S/C17H24N2O5/c1-24-13-7-5-12(6-8-13)15(14(11-20)16(21)18-23)17(22)19-9-3-2-4-10-19/h5-8,14-15,20,23H,2-4,9-11H2,1H3,(H,18,21)/t14-,15+/m0/s1
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300n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MMP3


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50183782
PNG
((2R,3S)-N-hydroxy-3-(4-methoxyphenyl)-4-oxo-4-(pip...)
Show SMILES COc1ccc(cc1)[C@H]([C@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)C(=O)N1CCCCC1
Show InChI InChI=1S/C23H32N4O6/c1-23(2)21(30)27(22(31)25(23)3)14-17(19(28)24-32)18(15-8-10-16(33-4)11-9-15)20(29)26-12-6-5-7-13-26/h8-11,17-18,32H,5-7,12-14H2,1-4H3,(H,24,28)/t17-,18+/m0/s1
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321n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant TACE


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50183784
PNG
((2S,3R)-N1-((S)-3,3-dimethyl-1-(methylamino)-1-oxo...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@@H]([C@H](CO)C(=O)NO)c1ccc(OC)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C19H29N3O6/c1-19(2,3)15(18(26)20-4)21-17(25)14(13(10-23)16(24)22-27)11-6-8-12(28-5)9-7-11/h6-9,13-15,23,27H,10H2,1-5H3,(H,20,26)(H,21,25)(H,22,24)/t13-,14+,15+/m0/s1
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n/an/a 48n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of LPS/interferon gamma-stimulated TNFalpha release from HPBMC


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50183781
PNG
((S)-1-((2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbam...)
Show SMILES CC[C@@H]([C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(Cl)cc1)C(=O)NO
Show InChI InChI=1S/C19H26ClN3O4/c1-3-14(17(24)22-27)16(12-7-9-13(20)10-8-12)19(26)23-11-5-4-6-15(23)18(25)21-2/h7-10,14-16,27H,3-6,11H2,1-2H3,(H,21,25)(H,22,24)/t14-,15-,16+/m0/s1
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n/an/a 316n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of LPS/interferon gamma-stimulated TNFalpha release from HPBMC


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50183783
PNG
((2S,3R)-N1-((S)-3,3-dimethyl-1-(methylamino)-1-oxo...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@@H]([C@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)c1ccc(OC)cc1)C(C)(C)C
Show InChI InChI=1S/C25H37N5O7/c1-24(2,3)18(21(33)26-6)27-20(32)17(14-9-11-15(37-8)12-10-14)16(19(31)28-36)13-30-22(34)25(4,5)29(7)23(30)35/h9-12,16-18,36H,13H2,1-8H3,(H,26,33)(H,27,32)(H,28,31)/t16-,17+,18+/m0/s1
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n/an/a 484n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of LPS/interferon gamma-stimulated TNFalpha release from HPBMC


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50183785
PNG
((S)-1-((2S,3S)-3-(hydroxycarbamoyl)-2-(4-methoxyph...)
Show SMILES CC[C@@H]([C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(OC)cc1)C(=O)NO
Show InChI InChI=1S/C20H29N3O5/c1-4-15(18(24)22-27)17(13-8-10-14(28-3)11-9-13)20(26)23-12-6-5-7-16(23)19(25)21-2/h8-11,15-17,27H,4-7,12H2,1-3H3,(H,21,25)(H,22,24)/t15-,16-,17+/m0/s1
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n/an/a 836n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of LPS/interferon gamma-stimulated TNFalpha release from HPBMC


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50183786
PNG
((2R,3S)-N-hydroxy-2-(hydroxymethyl)-3-(4-methoxyph...)
Show SMILES COc1ccc(cc1)[C@H]([C@H](CO)C(=O)NO)C(=O)N1CCCCC1
Show InChI InChI=1S/C17H24N2O5/c1-24-13-7-5-12(6-8-13)15(14(11-20)16(21)18-23)17(22)19-9-3-2-4-10-19/h5-8,14-15,20,23H,2-4,9-11H2,1H3,(H,18,21)/t14-,15+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of LPS/interferon gamma-stimulated TNFalpha release from HPBMC


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM30344
PNG
(Cipemastat | Trocade)
Show SMILES CN1C(=O)N(C[C@@H]([C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)NO)C(=O)C1(C)C |r|
Show InChI InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of LPS/interferon gamma-stimulated TNFalpha release from HPBMC


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50183787
PNG
((S)-1-((2S,3R)-4-(hydroxyamino)-3-(hydroxymethyl)-...)
Show SMILES CNC(=O)[C@@H]1CCCCN1C(=O)[C@@H]([C@H](CO)C(=O)NO)c1ccc(OC)cc1
Show InChI InChI=1S/C19H27N3O6/c1-20-18(25)15-5-3-4-10-22(15)19(26)16(14(11-23)17(24)21-27)12-6-8-13(28-2)9-7-12/h6-9,14-16,23,27H,3-5,10-11H2,1-2H3,(H,20,25)(H,21,24)/t14-,15-,16+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of LPS/interferon gamma-stimulated TNFalpha release from HPBMC


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50183782
PNG
((2R,3S)-N-hydroxy-3-(4-methoxyphenyl)-4-oxo-4-(pip...)
Show SMILES COc1ccc(cc1)[C@H]([C@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)C(=O)N1CCCCC1
Show InChI InChI=1S/C23H32N4O6/c1-23(2)21(30)27(22(31)25(23)3)14-17(19(28)24-32)18(15-8-10-16(33-4)11-9-15)20(29)26-12-6-5-7-13-26/h8-11,17-18,32H,5-7,12-14H2,1-4H3,(H,24,28)/t17-,18+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of LPS/interferon gamma-stimulated TNFalpha release from HPBMC


Bioorg Med Chem Lett 16: 2632-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.042
BindingDB Entry DOI: 10.7270/Q2JS9Q12
More data for this
Ligand-Target Pair