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Compile Data Set for Download or QSAR

Found 820 hits with Last Name = 'moss' and Initial = 'n'   
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
Cathepsin S


(Homo sapiens (Human))
BDBM50401763
PNG
(CHEMBL2207565)
Show SMILES C[C@H]1CC[C@@H](CC1)[C@](C)(NC(=O)c1ccsc1)c1cn(CC#N)nn1 |r,wU:7.8,1.0,wD:7.9,4.3,(16.15,-25.06,;15.39,-23.72,;13.86,-23.7,;13.11,-22.38,;13.88,-21.06,;15.41,-21.07,;16.16,-22.4,;13.13,-19.74,;12.34,-21.06,;11.79,-18.97,;10.45,-19.74,;10.45,-21.28,;9.23,-18.8,;7.75,-19.25,;6.87,-17.98,;7.81,-16.75,;9.27,-17.26,;14.34,-18.78,;15.81,-19.19,;16.67,-17.91,;18.21,-17.84,;19.04,-19.14,;19.87,-20.43,;15.7,-16.7,;14.26,-17.25,)|
Show InChI InChI=1S/C18H23N5OS/c1-13-3-5-15(6-4-13)18(2,16-11-23(9-8-19)22-21-16)20-17(24)14-7-10-25-12-14/h7,10-13,15H,3-6,9H2,1-2H3,(H,20,24)/t13-,15-,18-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50401764
PNG
(CHEMBL2207564)
Show SMILES C[C@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1 |r,wU:9.10,22.24,wD:9.11,19.21,1.0,(18.92,-16.58,;18.21,-17.95,;19.04,-19.25,;19.87,-20.55,;16.66,-18.02,;15.81,-19.31,;14.34,-18.89,;14.26,-17.36,;15.7,-16.81,;13.13,-19.85,;12.34,-21.18,;11.79,-19.08,;10.45,-19.85,;10.45,-21.4,;9.23,-18.92,;7.75,-19.36,;6.87,-18.09,;7.81,-16.86,;9.27,-17.38,;13.88,-21.18,;13.11,-22.5,;13.86,-23.82,;15.39,-23.83,;16.15,-25.17,;16.16,-22.51,;15.41,-21.18,)|
Show InChI InChI=1S/C19H25N5OS/c1-13-4-6-16(7-5-13)19(3,21-18(25)15-8-9-26-12-15)17-11-24(23-22-17)14(2)10-20/h8-9,11-14,16H,4-7H2,1-3H3,(H,21,25)/t13-,14-,16-,19+/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50249132
PNG
((4-((1H-imidazol-2-yl)methyl)piperidin-1-yl)(4'-fl...)
Show SMILES Fc1ccc(cc1)-c1ccc(cc1)C(=O)N1CCC(Cc2ncc[nH]2)CC1
Show InChI InChI=1S/C22H22FN3O/c23-20-7-5-18(6-8-20)17-1-3-19(4-2-17)22(27)26-13-9-16(10-14-26)15-21-24-11-12-25-21/h1-8,11-12,16H,9-10,13-15H2,(H,24,25)
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50126732
PNG
(2-(2,6-Dichloro-phenylamino)-7-(3-diethylamino-pro...)
Show SMILES CCN(CC)CC=Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C |w:6.5|
Show InChI InChI=1S/C25H27Cl2N5O/c1-5-32(6-2)14-8-11-19-15(3)16-12-13-20-23(21(16)24(33)28-19)31(4)25(29-20)30-22-17(26)9-7-10-18(22)27/h7-13H,5-6,14H2,1-4H3,(H,28,33)(H,29,30)
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Src protein tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50401766
PNG
(CHEMBL2207562)
Show SMILES CCCC[C@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1 |r,wU:12.13,25.27,wD:12.14,22.24,4.6,(20.99,-15.82,;19.45,-15.89,;18.74,-17.26,;17.2,-17.33,;16.49,-18.7,;17.32,-20,;18.15,-21.29,;14.95,-18.77,;14.09,-20.05,;12.62,-19.64,;12.54,-18.1,;13.98,-17.56,;11.41,-20.6,;10.62,-21.92,;10.07,-19.83,;8.74,-20.6,;8.74,-22.14,;7.51,-19.66,;6.04,-20.11,;5.16,-18.84,;6.09,-17.61,;7.55,-18.12,;12.17,-21.92,;11.39,-23.24,;12.14,-24.56,;13.67,-24.57,;14.43,-25.92,;14.44,-23.26,;13.69,-21.93,)|
Show InChI InChI=1S/C22H31N5OS/c1-4-5-6-19(13-23)27-14-20(25-26-27)22(3,18-9-7-16(2)8-10-18)24-21(28)17-11-12-29-15-17/h11-12,14-16,18-19H,4-10H2,1-3H3,(H,24,28)/t16-,18-,19-,22+/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50249483
PNG
(1-(biphenyl-4-ylsulfonyl)-4-(1H-imidazol-2-yl)pipe...)
Show SMILES O=S(=O)(N1CCC(CC1)c1ncc[nH]1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H21N3O2S/c24-26(25,23-14-10-18(11-15-23)20-21-12-13-22-20)19-8-6-17(7-9-19)16-4-2-1-3-5-16/h1-9,12-13,18H,10-11,14-15H2,(H,21,22)
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n/an/a 0.300n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 10


(Homo sapiens (Human))
BDBM50198921
PNG
(CHEMBL3889627)
Show SMILES CC1CCN(CC1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12
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n/an/a 0.398n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR10 expressed in CHOK1 cells coexpressing aequorin/Galphaq assessed as inhibition of CCL27-dependent calcium flux in p...


Bioorg Med Chem Lett 26: 5277-5283 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.047
BindingDB Entry DOI: 10.7270/Q2KD20WF
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19502
PNG
((2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethane)...)
Show SMILES Fc1ccc(cc1)[C@H](N[C@@H](CS(=O)(=O)CC1CC1)C(=O)NC1(CC1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C19H21F4N3O3S/c20-14-5-3-13(4-6-14)16(19(21,22)23)25-15(10-30(28,29)9-12-1-2-12)17(27)26-18(11-24)7-8-18/h3-6,12,15-16,25H,1-2,7-10H2,(H,26,27)/t15-,16-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50249464
PNG
((4-((1H-imidazol-2-yl)methyl)piperidin-1-yl)(biphe...)
Show SMILES O=C(N1CCC(Cc2ncc[nH]2)CC1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H23N3O/c26-22(20-8-6-19(7-9-20)18-4-2-1-3-5-18)25-14-10-17(11-15-25)16-21-23-12-13-24-21/h1-9,12-13,17H,10-11,14-16H2,(H,23,24)
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50126732
PNG
(2-(2,6-Dichloro-phenylamino)-7-(3-diethylamino-pro...)
Show SMILES CCN(CC)CC=Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C |w:6.5|
Show InChI InChI=1S/C25H27Cl2N5O/c1-5-32(6-2)14-8-11-19-15(3)16-12-13-20-23(21(16)24(33)28-19)31(4)25(29-20)30-22-17(26)9-7-10-18(22)27/h7-13H,5-6,14H2,1-4H3,(H,28,33)(H,29,30)
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Brutons tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50401765
PNG
(CHEMBL2207563)
Show SMILES C[C@@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1 |r,wU:9.10,22.24,1.0,wD:9.11,19.21,(18.92,-16.58,;18.21,-17.95,;19.04,-19.25,;19.87,-20.55,;16.66,-18.02,;15.81,-19.31,;14.34,-18.89,;14.26,-17.36,;15.7,-16.81,;13.13,-19.85,;12.34,-21.18,;11.79,-19.08,;10.45,-19.85,;10.45,-21.4,;9.23,-18.92,;7.75,-19.36,;6.87,-18.09,;7.81,-16.86,;9.27,-17.38,;13.88,-21.18,;13.11,-22.5,;13.86,-23.82,;15.39,-23.83,;16.15,-25.17,;16.16,-22.51,;15.41,-21.18,)|
Show InChI InChI=1S/C19H25N5OS/c1-13-4-6-16(7-5-13)19(3,21-18(25)15-8-9-26-12-15)17-11-24(23-22-17)14(2)10-20/h8-9,11-14,16H,4-7H2,1-3H3,(H,21,25)/t13-,14-,16-,19-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50401814
PNG
(CHEMBL2207591)
Show SMILES O=C(Nc1ccc(cc1)C(=O)N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)C1CC1 |r|
Show InChI InChI=1S/C24H28N6O2/c25-15-24(12-13-24)30-14-20(28-29-30)21(16-4-2-1-3-5-16)27-23(32)18-8-10-19(11-9-18)26-22(31)17-6-7-17/h8-11,14,16-17,21H,1-7,12-13H2,(H,26,31)(H,27,32)/t21-/m0/s1
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Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126732
PNG
(2-(2,6-Dichloro-phenylamino)-7-(3-diethylamino-pro...)
Show SMILES CCN(CC)CC=Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C |w:6.5|
Show InChI InChI=1S/C25H27Cl2N5O/c1-5-32(6-2)14-8-11-19-15(3)16-12-13-20-23(21(16)24(33)28-19)31(4)25(29-20)30-22-17(26)9-7-10-18(22)27/h7-13H,5-6,14H2,1-4H3,(H,28,33)(H,29,30)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50401835
PNG
(CHEMBL2207570)
Show SMILES C[C@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)C1CCCCC1 |r|
Show InChI InChI=1S/C18H23N5OS/c1-13(10-19)23-11-16(21-22-23)18(2,15-6-4-3-5-7-15)20-17(24)14-8-9-25-12-14/h8-9,11-13,15H,3-7H2,1-2H3,(H,20,24)/t13-,18+/m1/s1
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Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50249131
PNG
(1-(4'-fluorobiphenyl-4-ylsulfonyl)-4-(1H-imidazol-...)
Show SMILES Fc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N1CCC(CC1)c1ncc[nH]1
Show InChI InChI=1S/C20H20FN3O2S/c21-18-5-1-15(2-6-18)16-3-7-19(8-4-16)27(25,26)24-13-9-17(10-14-24)20-22-11-12-23-20/h1-8,11-12,17H,9-10,13-14H2,(H,22,23)
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n/an/a 0.600n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50401834
PNG
(CHEMBL2207571)
Show SMILES C[C@H](C#N)n1cc(nn1)[C@@H](NC(=O)c1ccsc1)C1CCCCC1 |r|
Show InChI InChI=1S/C17H21N5OS/c1-12(9-18)22-10-15(20-21-22)16(13-5-3-2-4-6-13)19-17(23)14-7-8-24-11-14/h7-8,10-13,16H,2-6H2,1H3,(H,19,23)/t12-,16+/m1/s1
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Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50053967
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[3-(1-ethyl-p...)
Show SMILES CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)(C)C)C(O)=O)C(C)(C)C
Show InChI InChI=1S/C31H54N6O9/c1-9-18(10-2)32-29(46)36-24(31(6,7)8)27(43)34-19(15-22(38)37-13-11-12-14-37)25(41)33-20(16-23(39)40)26(42)35-21(28(44)45)17-30(3,4)5/h18-21,24H,9-17H2,1-8H3,(H,33,41)(H,34,43)(H,35,42)(H,39,40)(H,44,45)(H2,32,36,46)/t19-,20-,21-,24+/m0/s1
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Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50401761
PNG
(CHEMBL2207567)
Show SMILES C[C@H]1CC[C@@H](CC1)[C@](C)(NC(=O)c1ccsc1)c1cn(nn1)C1(CC1)C#N |r,wU:7.8,1.0,wD:7.9,4.3,(16.14,-25.07,;15.38,-23.72,;13.85,-23.71,;13.1,-22.39,;13.87,-21.07,;15.4,-21.08,;16.15,-22.41,;13.12,-19.75,;12.33,-21.07,;11.78,-18.98,;10.45,-19.75,;10.45,-21.29,;9.22,-18.81,;7.75,-19.26,;6.87,-17.99,;7.8,-16.76,;9.26,-17.27,;14.33,-18.79,;15.8,-19.2,;16.66,-17.92,;15.69,-16.71,;14.25,-17.25,;18.19,-17.84,;18.95,-16.5,;19.73,-17.83,;19.03,-19.15,;19.86,-20.44,)|
Show InChI InChI=1S/C20H25N5OS/c1-14-3-5-16(6-4-14)19(2,22-18(26)15-7-10-27-12-15)17-11-25(24-23-17)20(13-21)8-9-20/h7,10-12,14,16H,3-6,8-9H2,1-2H3,(H,22,26)/t14-,16-,19-/m0/s1
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Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50249134
PNG
(4-(4-fluoronaphthalen-1-yl)-6-isopropylpyrimidin-2...)
Show SMILES CC(C)c1cc(nc(N)n1)-c1ccc(F)c2ccccc12
Show InChI InChI=1S/C17H16FN3/c1-10(2)15-9-16(21-17(19)20-15)13-7-8-14(18)12-6-4-3-5-11(12)13/h3-10H,1-2H3,(H2,19,20,21)
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n/an/a 0.700n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126732
PNG
(2-(2,6-Dichloro-phenylamino)-7-(3-diethylamino-pro...)
Show SMILES CCN(CC)CC=Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C |w:6.5|
Show InChI InChI=1S/C25H27Cl2N5O/c1-5-32(6-2)14-8-11-19-15(3)16-12-13-20-23(21(16)24(33)28-19)31(4)25(29-20)30-22-17(26)9-7-10-18(22)27/h7-13H,5-6,14H2,1-4H3,(H,28,33)(H,29,30)
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n/an/a 0.700n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50033458
PNG
((S)-2-[(S)-2-((S)-2-{(S)-2-[(S)-2-(2-Benzyl-3-phen...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(Cc1ccccc1)Cc1ccccc1)C(C)C)C(C)C)C(O)=O
Show InChI InChI=1S/C44H62N6O10/c1-26(2)21-34(44(59)60)47-41(56)33(25-36(52)53)45-40(55)32(24-35(51)50-19-13-14-20-50)46-42(57)37(27(3)4)49-43(58)38(28(5)6)48-39(54)31(22-29-15-9-7-10-16-29)23-30-17-11-8-12-18-30/h7-12,15-18,26-28,31-34,37-38H,13-14,19-25H2,1-6H3,(H,45,55)(H,46,57)(H,47,56)(H,48,54)(H,49,58)(H,52,53)(H,59,60)/t32-,33-,34-,37-,38-/m0/s1
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Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HSV ribonucleotide reductase


J Med Chem 38: 3617-23 (1995)


BindingDB Entry DOI: 10.7270/Q21V5FMW
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50401770
PNG
(CHEMBL1236882)
Show SMILES CN1CCC(CC1)(NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C#N |r|
Show InChI InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 10


(Homo sapiens (Human))
BDBM50198921
PNG
(CHEMBL3889627)
Show SMILES CC1CCN(CC1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR10 expressed in CHOK1 cells coexpressing aequorin/Galphaq assessed as inhibition of human CCL28-dependent calcium flu...


Bioorg Med Chem Lett 26: 5277-5283 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.047
BindingDB Entry DOI: 10.7270/Q2KD20WF
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50401818
PNG
(CHEMBL2207587)
Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1csc(c1)-c1ccccc1 |r|
Show InChI InChI=1S/C24H25N5OS/c25-16-24(11-12-24)29-14-20(27-28-29)22(18-9-5-2-6-10-18)26-23(30)19-13-21(31-15-19)17-7-3-1-4-8-17/h1,3-4,7-8,13-15,18,22H,2,5-6,9-12H2,(H,26,30)/t22-/m0/s1
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Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 10


(Homo sapiens (Human))
BDBM50198921
PNG
(CHEMBL3889627)
Show SMILES CC1CCN(CC1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR10 expressed in CHOK1 cells coexpressing aequorin/Galphaq assessed as inhibition of human CCL27-dependent calcium flu...


Bioorg Med Chem Lett 26: 5277-5283 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.047
BindingDB Entry DOI: 10.7270/Q2KD20WF
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50033457
PNG
(1-[(S)-((S)-1-Carboxy-3-methyl-butylcarbamoyl)-((S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(C)C)C1(CCCC1)C(O)=O)C(O)=O
Show InChI InChI=1S/C41H62N6O10/c1-24(2)22-29(39(54)55)43-38(53)34(41(40(56)57)18-10-11-19-41)46-35(50)28(23-31(49)47-20-12-13-21-47)42-36(51)33(26(5)6)45-37(52)32(25(3)4)44-30(48)17-16-27-14-8-7-9-15-27/h7-9,14-15,24-26,28-29,32-34H,10-13,16-23H2,1-6H3,(H,42,51)(H,43,53)(H,44,48)(H,45,52)(H,46,50)(H,54,55)(H,56,57)/t28-,29-,32-,33-,34+/m0/s1
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Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HSV ribonucleotide reductase


J Med Chem 38: 3617-23 (1995)


BindingDB Entry DOI: 10.7270/Q21V5FMW
More data for this
Ligand-Target Pair
C-C chemokine receptor type 10


(Homo sapiens (Human))
BDBM50198921
PNG
(CHEMBL3889627)
Show SMILES CC1CCN(CC1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR10 expressed in mouse BA/F3 cells assessed as inhibition of human CCL27-dependent chemotaxis


Bioorg Med Chem Lett 26: 5277-5283 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.047
BindingDB Entry DOI: 10.7270/Q2KD20WF
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50401762
PNG
(CHEMBL2207566)
Show SMILES C[C@H]1CC[C@@H](CC1)[C@](C)(NC(=O)c1ccsc1)c1cn(nn1)C(C)(C)C#N |r,wU:7.8,1.0,wD:7.9,4.3,(15.94,-24.03,;15.18,-22.68,;13.66,-22.67,;12.91,-21.35,;13.68,-20.03,;15.2,-20.03,;15.96,-21.37,;12.92,-18.71,;12.14,-20.03,;11.59,-17.94,;10.25,-18.71,;10.25,-20.25,;9.03,-17.77,;7.55,-18.21,;6.67,-16.95,;7.61,-15.72,;9.06,-16.23,;14.13,-17.75,;15.61,-18.16,;16.46,-16.87,;15.5,-15.67,;14.05,-16.21,;18,-16.8,;17.99,-15.26,;19.33,-16.02,;18.83,-18.11,;19.67,-19.4,)|
Show InChI InChI=1S/C20H27N5OS/c1-14-5-7-16(8-6-14)20(4,22-18(26)15-9-10-27-12-15)17-11-25(24-23-17)19(2,3)13-21/h9-12,14,16H,5-8H2,1-4H3,(H,22,26)/t14-,16-,20-/m0/s1
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Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50249486
PNG
((4-(1H-imidazol-2-yl)piperidin-1-yl)(4'-fluorobiph...)
Show SMILES Fc1ccc(cc1)-c1ccc(cc1)C(=O)N1CCC(CC1)c1ncc[nH]1
Show InChI InChI=1S/C21H20FN3O/c22-19-7-5-16(6-8-19)15-1-3-18(4-2-15)21(26)25-13-9-17(10-14-25)20-23-11-12-24-20/h1-8,11-12,17H,9-10,13-14H2,(H,23,24)
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n/an/a 1.10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50401760
PNG
(CHEMBL2207568)
Show SMILES C[C@](NC(=O)c1ccsc1)(C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r|
Show InChI InChI=1S/C19H23N5OS/c1-18(15-5-3-2-4-6-15,21-17(25)14-7-10-26-12-14)16-11-24(23-22-16)19(13-20)8-9-19/h7,10-12,15H,2-6,8-9H2,1H3,(H,21,25)/t18-/m0/s1
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Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 10


(Homo sapiens (Human))
BDBM50198921
PNG
(CHEMBL3889627)
Show SMILES CC1CCN(CC1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12
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n/an/a 1.30n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR10 expressed in CHOK1 cells coexpressing aequorin/Galphaq assessed as inhibition of human CCL28-dependent calcium flu...


Bioorg Med Chem Lett 26: 5277-5283 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.047
BindingDB Entry DOI: 10.7270/Q2KD20WF
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50401770
PNG
(CHEMBL1236882)
Show SMILES CN1CCC(CC1)(NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C#N |r|
Show InChI InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin S


(Homo sapiens (Human))
BDBM50401768
PNG
(CHEMBL2207560)
Show SMILES O=C(NC1(CC1)C#N)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C18H28N4O3/c19-13-18(6-7-18)21-16(23)15(12-14-4-2-1-3-5-14)20-17(24)22-8-10-25-11-9-22/h14-15H,1-12H2,(H,20,24)(H,21,23)/t15-/m0/s1
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Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50401817
PNG
(CHEMBL2207588)
Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1ccccc1 |r|
Show InChI InChI=1S/C20H23N5O/c21-14-20(11-12-20)25-13-17(23-24-25)18(15-7-3-1-4-8-15)22-19(26)16-9-5-2-6-10-16/h2,5-6,9-10,13,15,18H,1,3-4,7-8,11-12H2,(H,22,26)/t18-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50249176
PNG
(2-(1-(biphenyl-4-ylsulfonyl)piperidin-4-yl)-1H-ben...)
Show SMILES O=S(=O)(N1CCC(CC1)c1nc2ccccc2[nH]1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C24H23N3O2S/c28-30(29,21-12-10-19(11-13-21)18-6-2-1-3-7-18)27-16-14-20(15-17-27)24-25-22-8-4-5-9-23(22)26-24/h1-13,20H,14-17H2,(H,25,26)
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n/an/a 1.90n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126739
PNG
(2-(2,6-Dichloro-phenylamino)-1,6-dimethyl-7-(3-pyr...)
Show SMILES Cc1c(C=CCN2CCCC2)[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc12 |w:4.4|
Show InChI InChI=1S/C25H25Cl2N5O/c1-15-16-10-11-20-23(31(2)25(29-20)30-22-17(26)7-5-8-18(22)27)21(16)24(33)28-19(15)9-6-14-32-12-3-4-13-32/h5-11H,3-4,12-14H2,1-2H3,(H,28,33)(H,29,30)
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM32416
PNG
(furan-2-carboxamide deriv., 28)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(OCc2cc(C)n[nH]2)cn1)C1CCCCC1 |r|
Show InChI InChI=1S/C24H29N5O4/c1-15-12-17(29-28-15)14-32-18-8-9-19(26-13-18)20-10-11-21(33-20)23(30)27-22(24(31)25-2)16-6-4-3-5-7-16/h8-13,16,22H,3-7,14H2,1-2H3,(H,25,31)(H,27,30)(H,28,29)/t22-/m0/s1
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n/an/a 2n/an/an/an/a7.537



Boehringer Ingelheim Pharmaceuticals



Assay Description
MMP-13 was assessed by using the EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.). This kit uses a 5-FAM/QXL 520 fluorescence resonance 10 energy tr...


Bioorg Med Chem Lett 19: 5321-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.151
BindingDB Entry DOI: 10.7270/Q22B8WCD
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50401809
PNG
(CHEMBL2207152)
Show SMILES C[C@](NCc1ccsc1)(C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r|
Show InChI InChI=1S/C19H25N5S/c1-18(16-5-3-2-4-6-16,21-11-15-7-10-25-13-15)17-12-24(23-22-17)19(14-20)8-9-19/h7,10,12-13,16,21H,2-6,8-9,11H2,1H3/t18-/m0/s1
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Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126735
PNG
(7-(3-Amino-propenyl)-2-(2,6-dichloro-phenylamino)-...)
Show SMILES Cc1c(C=CCN)[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc12 |w:4.4|
Show InChI InChI=1S/C21H19Cl2N5O/c1-11-12-8-9-16-19(17(12)20(29)25-15(11)7-4-10-24)28(2)21(26-16)27-18-13(22)5-3-6-14(18)23/h3-9H,10,24H2,1-2H3,(H,25,29)(H,26,27)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
C-C chemokine receptor type 10


(Homo sapiens (Human))
BDBM50198921
PNG
(CHEMBL3889627)
Show SMILES CC1CCN(CC1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR10 expressed in CHOK1 cells coexpressing aequorin/Galphaq assessed as inhibition of human CCL27-dependent calcium flu...


Bioorg Med Chem Lett 26: 5277-5283 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.047
BindingDB Entry DOI: 10.7270/Q2KD20WF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 10


(Homo sapiens (Human))
BDBM50198920
PNG
(CHEMBL3951018)
Show SMILES CC1CCN(CC1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR10 expressed in CHOK1 cells coexpressing aequorin/Galphaq assessed as inhibition of CCL27-dependent calcium flux in p...


Bioorg Med Chem Lett 26: 5277-5283 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.047
BindingDB Entry DOI: 10.7270/Q2KD20WF
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50374681
PNG
(CHEMBL257834)
Show SMILES CC(C)(C)CN1CCC(CC1)NC(=O)c1csc(NC(=O)c2ccc3cc4C(=O)NCC5(CCC5)n4c3c2)n1
Show InChI InChI=1S/C29H36N6O3S/c1-28(2,3)17-34-11-7-20(8-12-34)31-25(37)21-15-39-27(32-21)33-24(36)19-6-5-18-13-23-26(38)30-16-29(9-4-10-29)35(23)22(18)14-19/h5-6,13-15,20H,4,7-12,16-17H2,1-3H3,(H,30,38)(H,31,37)(H,32,33,36)
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MK2


Bioorg Med Chem Lett 18: 938-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.037
BindingDB Entry DOI: 10.7270/Q22B8ZWZ
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50374682
PNG
(CHEMBL403154)
Show SMILES CC(C)(C)CN1CCC(CC1)NC(=O)c1csc(NC(=O)c2ccc3cc4C(=O)NCC(C)(C)n4c3c2)n1
Show InChI InChI=1S/C28H36N6O3S/c1-27(2,3)16-33-10-8-19(9-11-33)30-24(36)20-14-38-26(31-20)32-23(35)18-7-6-17-12-22-25(37)29-15-28(4,5)34(22)21(17)13-18/h6-7,12-14,19H,8-11,15-16H2,1-5H3,(H,29,37)(H,30,36)(H,31,32,35)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MK2


Bioorg Med Chem Lett 18: 938-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.037
BindingDB Entry DOI: 10.7270/Q22B8ZWZ
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50374683
PNG
(CHEMBL258045)
Show SMILES CN1CCC(CC1)NC(=O)c1csc(NC(=O)c2ccc3cc4C(=O)NCC5(CCC5)n4c3c2)n1
Show InChI InChI=1S/C25H28N6O3S/c1-30-9-5-17(6-10-30)27-22(33)18-13-35-24(28-18)29-21(32)16-4-3-15-11-20-23(34)26-14-25(7-2-8-25)31(20)19(15)12-16/h3-4,11-13,17H,2,5-10,14H2,1H3,(H,26,34)(H,27,33)(H,28,29,32)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MK2


Bioorg Med Chem Lett 18: 938-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.037
BindingDB Entry DOI: 10.7270/Q22B8ZWZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM50126732
PNG
(2-(2,6-Dichloro-phenylamino)-7-(3-diethylamino-pro...)
Show SMILES CCN(CC)CC=Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C |w:6.5|
Show InChI InChI=1S/C25H27Cl2N5O/c1-5-32(6-2)14-8-11-19-15(3)16-12-13-20-23(21(16)24(33)28-19)31(4)25(29-20)30-22-17(26)9-7-10-18(22)27/h7-13H,5-6,14H2,1-4H3,(H,28,33)(H,29,30)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Protein tyrosine kinase Lyn


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50369164
PNG
(CHEMBL1169533)
Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@H](NC(=O)NC1[C@@H](C)CCC[C@H]1C)C(C)C)C(O)=O |r|
Show InChI InChI=1S/C32H54N6O9/c1-17(2)14-23(31(45)46)35-29(43)22(16-25(40)41)33-28(42)21(15-24(39)38-12-7-8-13-38)34-30(44)26(18(3)4)36-32(47)37-27-19(5)10-9-11-20(27)6/h17-23,26-27H,7-16H2,1-6H3,(H,33,42)(H,34,44)(H,35,43)(H,40,41)(H,45,46)(H2,36,37,47)/t19-,20+,21-,22+,23+,26+,27?/m0/s1
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Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50325338
PNG
((S)-N-(3-(5-(2-(methylamino)-2-oxo-1-(tetrahydro-2...)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2cccc(n2)C(F)(F)F)c1)C1CCOCC1 |r|
Show InChI InChI=1S/C27H27F3N4O5/c1-31-26(37)23(17-10-12-38-13-11-17)34-25(36)21-9-8-20(39-21)18-5-2-4-16(14-18)15-32-24(35)19-6-3-7-22(33-19)27(28,29)30/h2-9,14,17,23H,10-13,15H2,1H3,(H,31,37)(H,32,35)(H,34,36)/t23-/m0/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 20: 5039-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM50215054
PNG
(1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(6...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C35H38N6O2/c1-24-9-13-27(14-10-24)41-33(21-32(39-41)35(2,3)4)38-34(42)37-31-16-15-28(29-7-5-6-8-30(29)31)25-11-12-26(36-22-25)23-40-17-19-43-20-18-40/h5-16,21-22H,17-20,23H2,1-4H3,(H2,37,38,42)
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Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of Jnk2


Bioorg Med Chem Lett 17: 4242-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.042
BindingDB Entry DOI: 10.7270/Q27S7NHZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126751
PNG
(2-(2,6-Dichloro-phenylamino)-7-(3-ethylamino-prope...)
Show SMILES CCNCC=Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C |w:4.3|
Show InChI InChI=1S/C23H23Cl2N5O/c1-4-26-12-6-9-17-13(2)14-10-11-18-21(19(14)22(31)27-17)30(3)23(28-18)29-20-15(24)7-5-8-16(20)25/h5-11,26H,4,12H2,1-3H3,(H,27,31)(H,28,29)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50325334
PNG
((S)-N-(3-(5-(2-(methylamino)-2-oxo-1-(tetrahydro-2...)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1cccc(CNC(=O)c2ccnc(n2)C(F)(F)F)c1)C1CCOCC1 |r|
Show InChI InChI=1S/C26H26F3N5O5/c1-30-24(37)21(16-8-11-38-12-9-16)34-23(36)20-6-5-19(39-20)17-4-2-3-15(13-17)14-32-22(35)18-7-10-31-25(33-18)26(27,28)29/h2-7,10,13,16,21H,8-9,11-12,14H2,1H3,(H,30,37)(H,32,35)(H,34,36)/t21-/m0/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 20: 5039-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.036
BindingDB Entry DOI: 10.7270/Q28S4Q3K
More data for this
Ligand-Target Pair
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