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Compile Data Set for Download or QSAR

Found 222 hits with Last Name = 'janser' and Initial = 'p'   
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
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127572
PNG
(US8791100, 70)
Show SMILES Cc1ccc(N[C@@H](c2ccc(Cl)c(C)c2)C(F)(F)F)cc1CN1CC(C1)C(O)=O |r|
Show InChI InChI=1S/C21H22ClF3N2O2/c1-12-3-5-17(8-15(12)9-27-10-16(11-27)20(28)29)26-19(21(23,24)25)14-4-6-18(22)13(2)7-14/h3-8,16,19,26H,9-11H2,1-2H3,(H,28,29)/t19-/m0/s1
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US Patent
n/an/a 0.100n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127560
PNG
(US8791100, 58)
Show SMILES CC[C@@H](Nc1cc(CNCCC(O)=O)c(Cl)cn1)c1ccc(Cl)c(C)c1 |r|
Show InChI InChI=1S/C19H23Cl2N3O2/c1-3-17(13-4-5-15(20)12(2)8-13)24-18-9-14(16(21)11-23-18)10-22-7-6-19(25)26/h4-5,8-9,11,17,22H,3,6-7,10H2,1-2H3,(H,23,24)(H,25,26)/t17-/m1/s1
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n/an/a 0.100n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127573
PNG
(US8791100, 71)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1ccc(F)c(CN2CC(C2)C(O)=O)c1)C(F)(F)F |r|
Show InChI InChI=1S/C20H19ClF4N2O2/c1-11-6-12(2-4-16(11)21)18(20(23,24)25)26-15-3-5-17(22)13(7-15)8-27-9-14(10-27)19(28)29/h2-7,14,18,26H,8-10H2,1H3,(H,28,29)/t18-/m0/s1
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n/an/a 0.100n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127506
PNG
(US8791100, 4)
Show SMILES CCC(Nc1ccc(C)c(CN2CC(C2)C(O)=O)c1)c1ccc(Cl)c(C)c1
Show InChI InChI=1S/C22H27ClN2O2/c1-4-21(16-6-8-20(23)15(3)9-16)24-19-7-5-14(2)17(10-19)11-25-12-18(13-25)22(26)27/h5-10,18,21,24H,4,11-13H2,1-3H3,(H,26,27)
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n/an/a 0.200n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127567
PNG
(US8791100, 65)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1ccc(Cl)c(CN2CC(C)(C2)C(O)=O)c1)C(F)(F)F |r|
Show InChI InChI=1S/C21H21Cl2F3N2O2/c1-12-7-13(3-5-16(12)22)18(21(24,25)26)27-15-4-6-17(23)14(8-15)9-28-10-20(2,11-28)19(29)30/h3-8,18,27H,9-11H2,1-2H3,(H,29,30)/t18-/m0/s1
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n/an/a 0.200n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127586
PNG
(US8791100, 84)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1cc(CN2CC[C@H](C2)C(O)=O)c(Cl)cn1)C(F)(F)F |r|
Show InChI InChI=1S/C20H20Cl2F3N3O2/c1-11-6-12(2-3-15(11)21)18(20(23,24)25)27-17-7-14(16(22)8-26-17)10-28-5-4-13(9-28)19(29)30/h2-3,6-8,13,18H,4-5,9-10H2,1H3,(H,26,27)(H,29,30)/t13-,18+/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127542
PNG
(US8791100, 40)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1ccc(C)c(CNCCC(O)=O)c1C)C(F)(F)F |r|
Show InChI InChI=1S/C21H24ClF3N2O2/c1-12-4-7-18(14(3)16(12)11-26-9-8-19(28)29)27-20(21(23,24)25)15-5-6-17(22)13(2)10-15/h4-7,10,20,26-27H,8-9,11H2,1-3H3,(H,28,29)/t20-/m0/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127511
PNG
(US8791100, 9)
Show SMILES CCC(Nc1cc(C)cc(CN2CC(C2)C(O)=O)c1)c1ccc(Cl)c(C)c1
Show InChI InChI=1S/C22H27ClN2O2/c1-4-21(17-5-6-20(23)15(3)9-17)24-19-8-14(2)7-16(10-19)11-25-12-18(13-25)22(26)27/h5-10,18,21,24H,4,11-13H2,1-3H3,(H,26,27)
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127531
PNG
(US8791100, 29)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1ccc(Cl)c(CN2CC[C@H](C2)C(O)=O)c1)C(F)(F)F |r|
Show InChI InChI=1S/C21H21Cl2F3N2O2/c1-12-8-13(2-4-17(12)22)19(21(24,25)26)27-16-3-5-18(23)15(9-16)11-28-7-6-14(10-28)20(29)30/h2-5,8-9,14,19,27H,6-7,10-11H2,1H3,(H,29,30)/t14-,19+/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127557
PNG
(US8791100, 55)
Show SMILES CC[C@@H](Nc1cc(CN2CC[C@H](C2)C(O)=O)c(Cl)cn1)c1ccc(Cl)c(C)c1 |r|
Show InChI InChI=1S/C21H25Cl2N3O2/c1-3-19(14-4-5-17(22)13(2)8-14)25-20-9-16(18(23)10-24-20)12-26-7-6-15(11-26)21(27)28/h4-5,8-10,15,19H,3,6-7,11-12H2,1-2H3,(H,24,25)(H,27,28)/t15-,19-/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127508
PNG
(US8791100, 6)
Show SMILES CC[C@@H](Nc1cccc(c1)C(C)N1CC(C1)C(O)=O)c1ccc(Cl)c(C)c1 |r|
Show InChI InChI=1S/C22H27ClN2O2/c1-4-21(17-8-9-20(23)14(2)10-17)24-19-7-5-6-16(11-19)15(3)25-12-18(13-25)22(26)27/h5-11,15,18,21,24H,4,12-13H2,1-3H3,(H,26,27)/t15?,21-/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127581
PNG
(US8791100, 79)
Show SMILES CC[C@@H](Nc1cc(CN2CC(C2)C(O)=O)c(Cl)cn1)c1ccc(Cl)c(C)c1 |r|
Show InChI InChI=1S/C20H23Cl2N3O2/c1-3-18(13-4-5-16(21)12(2)6-13)24-19-7-14(17(22)8-23-19)9-25-10-15(11-25)20(26)27/h4-8,15,18H,3,9-11H2,1-2H3,(H,23,24)(H,26,27)/t18-/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127535
PNG
(US8791100, 33)
Show SMILES CC[C@@H](Nc1ccc(C)c(CN2CC(C2)C(O)=O)c1C)c1ccc(Cl)c(C)c1 |r|
Show InChI InChI=1S/C23H29ClN2O2/c1-5-21(17-7-8-20(24)15(3)10-17)25-22-9-6-14(2)19(16(22)4)13-26-11-18(12-26)23(27)28/h6-10,18,21,25H,5,11-13H2,1-4H3,(H,27,28)/t21-/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127588
PNG
(US8791100, 86 | US8791100, 87)
Show SMILES CC[C@@H](Nc1cc(CN2CCC(C)(C2)C(O)=O)c(Cl)cn1)c1ccc(Cl)c(C)c1 |r,w:11.14|
Show InChI InChI=1S/C22H27Cl2N3O2/c1-4-19(15-5-6-17(23)14(2)9-15)26-20-10-16(18(24)11-25-20)12-27-8-7-22(3,13-27)21(28)29/h5-6,9-11,19H,4,7-8,12-13H2,1-3H3,(H,25,26)(H,28,29)/t19-,22?/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127570
PNG
(US8791100, 68)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1ccc(Cl)c(CN2CC(C2)C(O)=O)c1)C(F)(F)F |r|
Show InChI InChI=1S/C20H19Cl2F3N2O2/c1-11-6-12(2-4-16(11)21)18(20(23,24)25)26-15-3-5-17(22)13(7-15)8-27-9-14(10-27)19(28)29/h2-7,14,18,26H,8-10H2,1H3,(H,28,29)/t18-/m0/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127571
PNG
(US8791100, 69)
Show SMILES Cc1cc(ccc1Cl)C(Nc1ccc(c(CN2CC(C2)C(O)=O)c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H19ClF6N2O2/c1-11-6-12(2-5-17(11)22)18(21(26,27)28)29-15-3-4-16(20(23,24)25)13(7-15)8-30-9-14(10-30)19(31)32/h2-7,14,18,29H,8-10H2,1H3,(H,31,32)
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127569
PNG
(US8791100, 67)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1cccc(CN2CC(C2)C(O)=O)c1)C(F)(F)F |r|
Show InChI InChI=1S/C20H20ClF3N2O2/c1-12-7-14(5-6-17(12)21)18(20(22,23)24)25-16-4-2-3-13(8-16)9-26-10-15(11-26)19(27)28/h2-8,15,18,25H,9-11H2,1H3,(H,27,28)/t18-/m0/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127536
PNG
(US8791100, 34)
Show SMILES CCc1ccc(N[C@@H](c2ccc(Cl)c(C)c2)C(F)(F)F)cc1CN1CC[C@H](C1)C(O)=O |r|
Show InChI InChI=1S/C23H26ClF3N2O2/c1-3-15-4-6-19(11-18(15)13-29-9-8-17(12-29)22(30)31)28-21(23(25,26)27)16-5-7-20(24)14(2)10-16/h4-7,10-11,17,21,28H,3,8-9,12-13H2,1-2H3,(H,30,31)/t17-,21+/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127530
PNG
(US8791100, 28)
Show SMILES CC[C@@H](Nc1ccc(C)c(CN2CC(C)(C2)C(O)=O)c1)c1ccc(Cl)c(C)c1 |r|
Show InChI InChI=1S/C23H29ClN2O2/c1-5-21(17-7-9-20(24)16(3)10-17)25-19-8-6-15(2)18(11-19)12-26-13-23(4,14-26)22(27)28/h6-11,21,25H,5,12-14H2,1-4H3,(H,27,28)/t21-/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
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