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Compile Data Set for Download or QSAR

Found 996 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
5-hydroxytryptamine receptor 2B


(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
ADP-ribosylation factor 6


(Human)		BDBM474951
PNG
(US10849901, Compound 1)
Show SMILES FC(F)(F)c1nn2c([nH]c(cc2=O)-c2cccc(c2)-c2cccnc2)c1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H13Cl2F3N4O/c25-17-7-6-15(10-18(17)26)21-22(24(27,28)29)32-33-20(34)11-19(31-23(21)33)14-4-1-3-13(9-14)16-5-2-8-30-12-16/h1-12,31H
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n/an/a 0.25n/an/an/an/an/an/a



Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
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
5-hydroxytryptamine receptor 2B


(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
ADP-ribosylation factor 6


(Human)		BDBM474952
PNG
(US10849901, Compound 2)
Show SMILES Fc1cc(F)cc(Oc2cccc(c2)-c2cc(=O)n3nc(c(-c4ccc(Cl)c(Cl)c4)c3[nH]2)C(F)(F)F)c1
Show InChI InChI=1S/C25H12Cl2F5N3O2/c26-18-5-4-13(7-19(18)27)22-23(25(30,31)32)34-35-21(36)11-20(33-24(22)35)12-2-1-3-16(6-12)37-17-9-14(28)8-15(29)10-17/h1-11,33H
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n/an/a 0.330n/an/an/an/an/an/a



Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
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
Show InChI InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3
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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
5-hydroxytryptamine receptor 2B


(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))		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
ADP-ribosylation factor 6


(Human)		BDBM474954
PNG
(US10849901, Compound 4)
Show SMILES FC(F)(F)c1nn2c([nH]c(cc2=O)-c2cccc(Oc3ccccc3)c2)c1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H14Cl2F3N3O2/c26-18-10-9-15(12-19(18)27)22-23(25(28,29)30)32-33-21(34)13-20(31-24(22)33)14-5-4-8-17(11-14)35-16-6-2-1-3-7-16/h1-13,31H
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n/an/a 0.460n/an/an/an/an/an/a



Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
More data for this
Ligand-Target Pair
ADP-ribosylation factor 6


(Human)		BDBM474953
PNG
(US10849901, Compound 3)
Show SMILES FC(F)(F)c1nn2c(N=C(CC2=O)c2ccc(NC(=O)c3ccccc3)cc2)c1-c1ccc(Cl)cc1 |c:8|
Show InChI InChI=1S/C26H16ClF3N4O2/c27-18-10-6-16(7-11-18)22-23(26(28,29)30)33-34-21(35)14-20(32-24(22)34)15-8-12-19(13-9-15)31-25(36)17-4-2-1-3-5-17/h1-13H,14H2,(H,31,36)
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n/an/a 0.5n/an/an/an/an/an/a



Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
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))		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
ADP-ribosylation factor 6


(Human)		BDBM474954
PNG
(US10849901, Compound 4)
Show SMILES FC(F)(F)c1nn2c([nH]c(cc2=O)-c2cccc(Oc3ccccc3)c2)c1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H14Cl2F3N3O2/c26-18-10-9-15(12-19(18)27)22-23(25(28,29)30)32-33-21(34)13-20(31-24(22)33)14-5-4-8-17(11-14)35-16-6-2-1-3-7-16/h1-13,31H
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n/an/a 0.520n/an/an/an/an/an/a



Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
More data for this
Ligand-Target Pair
ADP-ribosylation factor 6


(Human)		BDBM475063
PNG
(US10849901, Compound 113)
Show SMILES CCC(C)(C)C1CCc2c(C1)sc1NC(NC(=O)c21)c1cc(OC)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C22H27N3O5S/c1-5-22(2,3)12-6-7-13-16(10-12)31-21-17(13)20(27)23-19(24-21)11-8-14(25(28)29)18(26)15(9-11)30-4/h8-9,12,19,24,26H,5-7,10H2,1-4H3,(H,23,27)
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n/an/a 0.560n/an/an/an/an/an/a



Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
More data for this
Ligand-Target Pair
ADP-ribosylation factor 6


(Human)		BDBM474955
PNG
(US10849901, Compound 5)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1cc(=O)n2nc(c(-c3ccc(Cl)c(Cl)c3)c2[nH]1)-c1ccccc1
Show InChI InChI=1S/C24H14Cl2N4O3/c25-18-11-8-16(12-19(18)26)22-23(15-4-2-1-3-5-15)28-29-21(31)13-20(27-24(22)29)14-6-9-17(10-7-14)30(32)33/h1-13,27H
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n/an/a 0.580n/an/an/an/an/an/a



Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
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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n/an/a 0.600n/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
5-hydroxytryptamine receptor 2B


(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
Ribonucleoside-diphosphate reductase large subunit/subunit M2


(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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n/an/a 0.600n/an/an/an/an/an/a



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))		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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n/an/a 0.600n/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
ADP-ribosylation factor 6


(Human)		BDBM474956
PNG
(US10849901, Compound 6)
Show SMILES FC(F)(F)c1nn2c([nH]c(cc2=O)-c2ccc(Oc3ccccc3)cc2)c1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H14Cl2F3N3O2/c26-18-11-8-15(12-19(18)27)22-23(25(28,29)30)32-33-21(34)13-20(31-24(22)33)14-6-9-17(10-7-14)35-16-4-2-1-3-5-16/h1-13,31H
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n/an/a 0.660n/an/an/an/an/an/a



Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
More data for this
Ligand-Target Pair
ADP-ribosylation factor 6


(Human)		BDBM474957
PNG
(US10849901, Compound 7)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1cc(=O)n2nc(c(-c3ccc(Cl)c(Cl)c3)c2[nH]1)C(F)(F)F
Show InChI InChI=1S/C19H9Cl2F3N4O3/c20-12-6-3-10(7-13(12)21)16-17(19(22,23)24)26-27-15(29)8-14(25-18(16)27)9-1-4-11(5-2-9)28(30)31/h1-8,25H
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n/an/a 0.660n/an/an/an/an/an/a



Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
More data for this
Ligand-Target Pair
ADP-ribosylation factor 6


(Human)		BDBM474958
PNG
(US10849901, Compound 8)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1cc(=O)n2nc(c(-c3ccc(Cl)c(c3)C(F)(F)F)c2[nH]1)C(F)(F)F
Show InChI InChI=1S/C20H9ClF6N4O3/c21-13-6-3-10(7-12(13)19(22,23)24)16-17(20(25,26)27)29-30-15(32)8-14(28-18(16)30)9-1-4-11(5-2-9)31(33)34/h1-8,28H
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n/an/a 0.670n/an/an/an/an/an/a



Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase large subunit/subunit M2


(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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n/an/a 0.700n/an/an/an/an/an/a



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
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
5-hydroxytryptamine receptor 2B


(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
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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n/an/a 0.700n/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
ADP-ribosylation factor 6


(Human)		BDBM474959
PNG
(US10849901, Compound 9)
Show SMILES FC(F)(F)c1nn2c([nH]c(Cc3ccccc3)cc2=O)c1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H12Cl2F3N3O/c21-14-7-6-12(9-15(14)22)17-18(20(23,24)25)27-28-16(29)10-13(26-19(17)28)8-11-4-2-1-3-5-11/h1-7,9-10,26H,8H2
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n/an/a 0.840n/an/an/an/an/an/a



Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
More data for this
Ligand-Target Pair
ADP-ribosylation factor 6


(Human)		BDBM474960
PNG
(US10849901, Compound 10)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1[nH]c2c(c(nn2c(=O)c1Cl)C(F)(F)F)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H9Cl2F3N4O3/c20-11-5-1-9(2-6-11)13-16(19(22,23)24)26-27-17(13)25-15(14(21)18(27)29)10-3-7-12(8-4-10)28(30)31/h1-8,25H
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Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
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)
ADP-ribosylation factor 6


(Human)		BDBM474961
PNG
(US10849901, Compound 11)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1cc(=O)n2nc(c(-c3ccc(Cl)cc3)c2[nH]1)-c1ccccc1
Show InChI InChI=1S/C24H15ClN4O3/c25-18-10-6-16(7-11-18)22-23(17-4-2-1-3-5-17)27-28-21(30)14-20(26-24(22)28)15-8-12-19(13-9-15)29(31)32/h1-14,26H
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n/an/a 0.960n/an/an/an/an/an/a



Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
More data for this
Ligand-Target Pair
ADP-ribosylation factor 6


(Human)		BDBM474962
PNG
(US10849901, Compound 12)
Show SMILES Cc1ccc(cn1)-c1cccc(c1)-c1cc(=O)n2nc(c(-c3ccc(Cl)cc3)c2[nH]1)C(F)(F)F
Show InChI InChI=1S/C25H16ClF3N4O/c1-14-5-6-18(13-30-14)16-3-2-4-17(11-16)20-12-21(34)33-24(31-20)22(23(32-33)25(27,28)29)15-7-9-19(26)10-8-15/h2-13,31H,1H3
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n/an/a 0.960n/an/an/an/an/an/a



Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
More data for this
Ligand-Target Pair
ADP-ribosylation factor 6


(Human)		BDBM474963
PNG
(US10849901, Compound 13)
Show SMILES FC(F)(F)c1nn2c([nH]c(-c3ccccc3)c(Cl)c2=O)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H10Cl2F3N3O/c20-12-8-6-10(7-9-12)13-16(19(22,23)24)26-27-17(13)25-15(14(21)18(27)28)11-4-2-1-3-5-11/h1-9,25H
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Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
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
Show InChI InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3
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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
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
Show InChI InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3
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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
Ribonucleoside-diphosphate reductase large subunit/subunit M2


(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
Show InChI InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3
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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
ADP-ribosylation factor 6


(Human)		BDBM474966
PNG
(US10849901, Compound 16)
Show SMILES CCC(=O)Nc1ccc(cc1)-c1cc(=O)n2nc(c(-c3ccc(Cl)cc3)c2[nH]1)C(F)(F)F
Show InChI InChI=1S/C22H16ClF3N4O2/c1-2-17(31)27-15-9-5-12(6-10-15)16-11-18(32)30-21(28-16)19(20(29-30)22(24,25)26)13-3-7-14(23)8-4-13/h3-11,28H,2H2,1H3,(H,27,31)
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Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
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
ADP-ribosylation factor 6


(Human)		BDBM474964
PNG
(US10849901, Compound 14)
Show SMILES Clc1ccc(cc1Cl)-c1c(nn2c1[nH]c(cc2=O)-c1cccc(Oc2ccccc2)c1)C1CC1
Show InChI InChI=1S/C27H19Cl2N3O2/c28-21-12-11-18(14-22(21)29)25-26(16-9-10-16)31-32-24(33)15-23(30-27(25)32)17-5-4-8-20(13-17)34-19-6-2-1-3-7-19/h1-8,11-16,30H,9-10H2
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Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
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
ADP-ribosylation factor 6


(Human)		BDBM474970
PNG
(US10849901, Compound 20)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1cc(=O)n2nc(Cc3ccccc3)c(-c3cccc4ccccc34)c2[nH]1 |(6.88,-4.22,;6.88,-2.68,;8.21,-1.91,;5.54,-1.91,;4.16,-2.65,;2.83,-1.88,;2.83,-.34,;4.16,.43,;5.5,-.34,;1.49,.43,;1.49,1.97,;.16,2.74,;.16,4.28,;-1.17,1.97,;-2.64,2.44,;-3.54,1.2,;-5.08,1.2,;-5.85,2.53,;-5.08,3.87,;-5.85,5.2,;-7.39,5.2,;-8.16,3.87,;-7.39,2.53,;-2.64,-.05,;-3.04,-1.53,;-4.52,-1.93,;-4.92,-3.42,;-3.83,-4.51,;-2.35,-4.11,;-1.26,-5.2,;.23,-4.8,;.63,-3.31,;-.46,-2.22,;-1.95,-2.62,;-1.17,.43,;.16,-.34,)|
Show InChI InChI=1S/C29H20N4O3/c34-27-18-25(21-13-15-22(16-14-21)33(35)36)30-29-28(24-12-6-10-20-9-4-5-11-23(20)24)26(31-32(27)29)17-19-7-2-1-3-8-19/h1-16,18,30H,17H2
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Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
More data for this
Ligand-Target Pair
ADP-ribosylation factor 6


(Human)		BDBM474969
PNG
(US10849901, Compound 19)
Show SMILES CN(C)c1ccc(cn1)-c1cccc(c1)-c1cc(=O)n2nc(c(-c3ccc(Cl)cc3)c2[nH]1)C(F)(F)F
Show InChI InChI=1S/C26H19ClF3N5O/c1-34(2)21-11-8-18(14-31-21)16-4-3-5-17(12-16)20-13-22(36)35-25(32-20)23(24(33-35)26(28,29)30)15-6-9-19(27)10-7-15/h3-14,32H,1-2H3
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Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
More data for this
Ligand-Target Pair
ADP-ribosylation factor 6


(Human)		BDBM474968
PNG
(US10849901, Compound 18)
Show SMILES Cc1nn2c([nH]c(cc2=O)-c2ccc(cc2)[N+]([O-])=O)c1-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C25H18N4O3/c1-16-24(20-9-7-18(8-10-20)17-5-3-2-4-6-17)25-26-22(15-23(30)28(25)27-16)19-11-13-21(14-12-19)29(31)32/h2-15,26H,1H3
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Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
More data for this
Ligand-Target Pair
ADP-ribosylation factor 6


(Human)		BDBM474967
PNG
(US10849901, Compound 17)
Show SMILES FC(F)(F)c1nn2c([nH]c(cc2=O)-c2ccc(cc2)-c2cccnc2)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H14ClF3N4O/c25-18-9-7-16(8-10-18)21-22(24(26,27)28)31-32-20(33)12-19(30-23(21)32)15-5-3-14(4-6-15)17-2-1-11-29-13-17/h1-13,30H
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Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
More data for this
Ligand-Target Pair
ADP-ribosylation factor 6


(Human)		BDBM474965
PNG
(US10849901, Compound 15)
Show SMILES FC(F)(F)c1nn2c([nH]c(cc2=O)-c2ccc(Br)cc2)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H10BrClF3N3O/c20-12-5-1-10(2-6-12)14-9-15(28)27-18(25-14)16(17(26-27)19(22,23)24)11-3-7-13(21)8-4-11/h1-9,25H
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Navigen, Inc.; The University of Utah Research Foundation

US Patent


Assay Description
The primary biochemical assay uses a fluorometric assay for monitoring the replacement of bound nucleotide with a fluorogenic GTP derivative bearing ...

US Patent US10849901 (2020)


BindingDB Entry DOI: 10.7270/Q2T156Q6
More data for this
Ligand-Target Pair
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