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Compile Data Set for Download or QSAR

Found 691 hits with Last Name = 'feifel' and Initial = 'r'   
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))
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
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
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
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))
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
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
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
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
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))
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
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
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
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50174708
PNG
(CHEMBL197375 | N-(2-(3-((2R,5S)-4-(4-fluorobenzyl)...)
Show SMILES C[C@H]1CN([C@H](C)CN1Cc1ccc(F)cc1)C(=O)\C=C\c1ccc(Cl)cc1NC(C)=O
Show InChI InChI=1S/C24H27ClFN3O2/c1-16-14-29(17(2)13-28(16)15-19-4-9-22(26)10-5-19)24(31)11-7-20-6-8-21(25)12-23(20)27-18(3)30/h4-12,16-17H,13-15H2,1-3H3,(H,27,30)/b11-7+/t16-,17+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells


Bioorg Med Chem Lett 15: 5160-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.057
BindingDB Entry DOI: 10.7270/Q2C53MMD
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50174703
PNG
((R)-1-(2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-...)
Show SMILES C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O
Show InChI InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells


Bioorg Med Chem Lett 15: 5160-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.057
BindingDB Entry DOI: 10.7270/Q2C53MMD
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM50175995
PNG
(CHEMBL199986 | N-(2,4-difluorophenyl)-3-(5-(3-(dim...)
Show SMILES COc1ccc(cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12)C#CCN(C)C
Show InChI InChI=1S/C23H20F2N6O/c1-31(2)10-4-5-14-6-9-20(32-3)16(11-14)21-17-13-26-23(28-22(17)30-29-21)27-19-8-7-15(24)12-18(19)25/h6-9,11-13H,10H2,1-3H3,(H2,26,27,28,29,30)
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n/an/a 0.600n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against murine p38alpha MAPK


Bioorg Med Chem Lett 16: 262-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.015
BindingDB Entry DOI: 10.7270/Q2DJ5F6T
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM50176013
PNG
(3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]p...)
Show SMILES COc1ccc(cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12)C(=O)NC1CCOCC1
Show InChI InChI=1S/C25H23F2N5O3/c1-34-21-6-2-14(25(33)28-16-8-10-35-11-9-16)12-18(21)23-17-4-7-22(30-24(17)32-31-23)29-20-5-3-15(26)13-19(20)27/h2-7,12-13,16H,8-11H2,1H3,(H,28,33)(H2,29,30,31,32)
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n/an/a 0.700n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against murine p38alpha MAPK


Bioorg Med Chem Lett 16: 262-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.015
BindingDB Entry DOI: 10.7270/Q2DJ5F6T
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM50176003
PNG
(CHEMBL199993 | N-(2,4-difluorophenyl)-3-(2-methoxy...)
Show SMILES COc1ccc(cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12)C#CCN1CCN(C)CC1
Show InChI InChI=1S/C26H25F2N7O/c1-34-10-12-35(13-11-34)9-3-4-17-5-8-23(36-2)19(14-17)24-20-16-29-26(31-25(20)33-32-24)30-22-7-6-18(27)15-21(22)28/h5-8,14-16H,9-13H2,1-2H3,(H2,29,30,31,32,33)
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MMDB

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n/an/a 0.900n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against murine p38alpha MAPK


Bioorg Med Chem Lett 16: 262-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.015
BindingDB Entry DOI: 10.7270/Q2DJ5F6T
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50174707
PNG
((R)-1-(2-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-...)
Show SMILES C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)\C=C\c1ccc(Cl)cc1NC(N)=O
Show InChI InChI=1S/C22H24ClFN4O2/c1-15-13-27(14-16-2-7-19(24)8-3-16)10-11-28(15)21(29)9-5-17-4-6-18(23)12-20(17)26-22(25)30/h2-9,12,15H,10-11,13-14H2,1H3,(H3,25,26,30)/b9-5+/t15-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells


Bioorg Med Chem Lett 15: 5160-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.057
BindingDB Entry DOI: 10.7270/Q2C53MMD
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50174702
PNG
((R)-N-(2-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-...)
Show SMILES C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)\C=C\c1ccc(Cl)cc1NC(C)=O
Show InChI InChI=1S/C23H25ClFN3O2/c1-16-14-27(15-18-3-8-21(25)9-4-18)11-12-28(16)23(30)10-6-19-5-7-20(24)13-22(19)26-17(2)29/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,26,29)/b10-6+/t16-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells


Bioorg Med Chem Lett 15: 5160-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.057
BindingDB Entry DOI: 10.7270/Q2C53MMD
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50175691
PNG
(2-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)
Show SMILES OC(=O)c1ccccc1Nc1nccc(n1)-c1cc2ccccc2s1
Show InChI InChI=1S/C19H13N3O2S/c23-18(24)13-6-2-3-7-14(13)21-19-20-10-9-15(22-19)17-11-12-5-1-4-8-16(12)25-17/h1-11H,(H,23,24)(H,20,21,22)
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n/an/a>1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50174711
PNG
(CHEMBL197345 | N-(2-(3-((2S,5R)-4-(4-fluorobenzyl)...)
Show SMILES C[C@@H]1CN([C@@H](C)CN1Cc1ccc(F)cc1)C(=O)\C=C\c1ccc(Cl)cc1NC(C)=O
Show InChI InChI=1S/C24H27ClFN3O2/c1-16-14-29(17(2)13-28(16)15-19-4-9-22(26)10-5-19)24(31)11-7-20-6-8-21(25)12-23(20)27-18(3)30/h4-12,16-17H,13-15H2,1-3H3,(H,27,30)/b11-7+/t16-,17+/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells


Bioorg Med Chem Lett 15: 5160-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.057
BindingDB Entry DOI: 10.7270/Q2C53MMD
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50175704
PNG
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...)
Show SMILES CC(C)CCNC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1
Show InChI InChI=1S/C24H24N4OS/c1-16(2)11-13-25-23(29)17-7-9-19(10-8-17)27-24-26-14-12-20(28-24)22-15-18-5-3-4-6-21(18)30-22/h3-10,12,14-16H,11,13H2,1-2H3,(H,25,29)(H,26,27,28)
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n/an/a>1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha


(Homo sapiens (Human))
BDBM50175700
PNG
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-...)
Show SMILES COc1cc(Nc2nccc(n2)-c2cc3ccccc3s2)ccc1C(=O)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C29H31N5O2S/c1-36-25-19-21(8-9-23(25)28(35)34-16-11-22(12-17-34)33-14-4-5-15-33)31-29-30-13-10-24(32-29)27-18-20-6-2-3-7-26(20)37-27/h2-3,6-10,13,18-19,22H,4-5,11-12,14-17H2,1H3,(H,30,31,32)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha


(Homo sapiens (Human))
BDBM50175691
PNG
(2-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)
Show SMILES OC(=O)c1ccccc1Nc1nccc(n1)-c1cc2ccccc2s1
Show InChI InChI=1S/C19H13N3O2S/c23-18(24)13-6-2-3-7-14(13)21-19-20-10-9-15(22-19)17-11-12-5-1-4-8-16(12)25-17/h1-11H,(H,23,24)(H,20,21,22)
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n/an/a>1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50175695
PNG
((4-(4-(5-(3-methoxypropyl)thiophen-2-yl)pyrimidin-...)
Show SMILES COCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1
Show InChI InChI=1S/C28H35N5O2S/c1-35-20-4-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(34)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23H,2-5,13-14,16-20H2,1H3,(H,29,30,31)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175695
PNG
((4-(4-(5-(3-methoxypropyl)thiophen-2-yl)pyrimidin-...)
Show SMILES COCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1
Show InChI InChI=1S/C28H35N5O2S/c1-35-20-4-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(34)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23H,2-5,13-14,16-20H2,1H3,(H,29,30,31)
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha


(Homo sapiens (Human))
BDBM50175695
PNG
((4-(4-(5-(3-methoxypropyl)thiophen-2-yl)pyrimidin-...)
Show SMILES COCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1
Show InChI InChI=1S/C28H35N5O2S/c1-35-20-4-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(34)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23H,2-5,13-14,16-20H2,1H3,(H,29,30,31)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175695
PNG
((4-(4-(5-(3-methoxypropyl)thiophen-2-yl)pyrimidin-...)
Show SMILES COCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1
Show InChI InChI=1S/C28H35N5O2S/c1-35-20-4-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(34)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23H,2-5,13-14,16-20H2,1H3,(H,29,30,31)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-stimulated IkappaBalpha degradation


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175696
PNG
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)
Show SMILES OC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1
Show InChI InChI=1S/C19H13N3O2S/c23-18(24)12-5-7-14(8-6-12)21-19-20-10-9-15(22-19)17-11-13-3-1-2-4-16(13)25-17/h1-11H,(H,23,24)(H,20,21,22)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-stimulated IkappaBalpha degradation


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50175702
PNG
(3-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)
Show SMILES OC(=O)c1cccc(Nc2nccc(n2)-c2cc3ccccc3s2)c1
Show InChI InChI=1S/C19H13N3O2S/c23-18(24)13-5-3-6-14(10-13)21-19-20-9-8-15(22-19)17-11-12-4-1-2-7-16(12)25-17/h1-11H,(H,23,24)(H,20,21,22)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50174709
PNG
(CHEMBL372807 | N-(2-(3-(3-(4-fluorobenzyl)-3,8-dia...)
Show SMILES COc1cc(\C=C\C(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(NC(C)=O)cc1Cl
Show InChI InChI=1S/C25H27ClFN3O3/c1-16(31)28-23-12-22(26)24(33-2)11-18(23)5-10-25(32)30-20-8-9-21(30)15-29(14-20)13-17-3-6-19(27)7-4-17/h3-7,10-12,20-21H,8-9,13-15H2,1-2H3,(H,28,31)/b10-5+
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity at rat CCR1 in CHO-K1 cells


Bioorg Med Chem Lett 15: 5160-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.057
BindingDB Entry DOI: 10.7270/Q2C53MMD
More data for this
Ligand-Target Pair
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