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Compile Data Set for Download or QSAR

Found 634 hits with Last Name = 'nagaraja' and Initial = 'r'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM50509592
PNG
(CHEMBL4460946)
Show SMILES FC(F)(F)CCCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:8.7,wD:11.11,(68.22,-17.58,;66.9,-16.8,;66.91,-15.26,;68.21,-16.02,;65.56,-17.55,;64.24,-16.77,;62.91,-17.52,;61.59,-16.74,;60.24,-17.5,;60.23,-19.04,;58.9,-19.8,;57.56,-19.01,;56.23,-19.78,;54.89,-19,;54.11,-17.66,;55.66,-17.66,;53.56,-19.78,;52.22,-18.99,;50.9,-19.78,;50.9,-21.32,;52.22,-22.07,;53.56,-21.32,;49.57,-22.08,;48.23,-21.32,;48.23,-19.78,;46.9,-22.09,;46.74,-23.62,;45.24,-23.94,;44.46,-22.62,;45.49,-21.47,;44.62,-25.35,;43.37,-26.26,;44.78,-26.88,;57.57,-17.48,;58.91,-16.72,)|
Show InChI InChI=1S/C23H35F3N4O4S/c24-23(25,26)10-1-11-27-18-6-2-16(3-7-18)15-35(32,33)30-12-8-19(9-13-30)28-22(31)20-14-21(34-29-20)17-4-5-17/h14,16-19,27H,1-13,15H2,(H,28,31)/t16-,18-
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 6n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of SMYD3 (unknown origin) assessed as inhibitory constant incubated for 60 mins by Cheng-Prusoff equation analysis

ACS Med Chem Lett 11: 133-140 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM50509581
PNG
(CHEMBL4535915)
Show SMILES O=C(NC1CCN(CC1)S(=O)(=O)C1CCNCC1)c1cc(on1)C1CC1
Show InChI InChI=1S/C17H26N4O4S/c22-17(15-11-16(25-20-15)12-1-2-12)19-13-5-9-21(10-6-13)26(23,24)14-3-7-18-8-4-14/h11-14,18H,1-10H2,(H,19,22)
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 17n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of SMYD3 (unknown origin) assessed as inhibitory constant incubated for 60 mins by Cheng-Prusoff equation analysis

ACS Med Chem Lett 11: 133-140 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM50509609
PNG
(CHEMBL4476167)
Show SMILES FC(F)(F)CCCN[C@H]1CC[C@@H](CC1)S(=O)(=O)N1CCC(CC1)NC(=O)c1cc(on1)C1CC1 |r,wU:11.14,wD:8.7,(25.04,-22.84,;23.7,-23.6,;23.69,-25.14,;25.02,-24.36,;22.37,-22.82,;21.03,-23.58,;19.7,-22.8,;18.36,-23.56,;17.04,-22.78,;17.06,-21.23,;15.72,-20.44,;14.38,-21.21,;14.36,-22.76,;15.7,-23.54,;13.04,-20.42,;12.27,-19.09,;13.82,-19.08,;11.71,-21.2,;10.38,-20.42,;9.06,-21.2,;9.06,-22.74,;10.38,-23.5,;11.71,-22.74,;7.73,-23.51,;6.39,-22.75,;6.39,-21.21,;5.06,-23.51,;4.91,-25.04,;3.4,-25.36,;2.62,-24.04,;3.65,-22.89,;2.78,-26.77,;1.54,-27.68,;2.95,-28.3,)|
Show InChI InChI=1S/C22H33F3N4O4S/c23-22(24,25)10-1-11-26-16-4-6-18(7-5-16)34(31,32)29-12-8-17(9-13-29)27-21(30)19-14-20(33-28-19)15-2-3-15/h14-18,26H,1-13H2,(H,27,30)/t16-,18-
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 18n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of SMYD3 (unknown origin) assessed as inhibitory constant incubated for 60 mins by Lineweaver-Burk plot analysis

ACS Med Chem Lett 11: 133-140 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM50509609
PNG
(CHEMBL4476167)
Show SMILES FC(F)(F)CCCN[C@H]1CC[C@@H](CC1)S(=O)(=O)N1CCC(CC1)NC(=O)c1cc(on1)C1CC1 |r,wU:11.14,wD:8.7,(25.04,-22.84,;23.7,-23.6,;23.69,-25.14,;25.02,-24.36,;22.37,-22.82,;21.03,-23.58,;19.7,-22.8,;18.36,-23.56,;17.04,-22.78,;17.06,-21.23,;15.72,-20.44,;14.38,-21.21,;14.36,-22.76,;15.7,-23.54,;13.04,-20.42,;12.27,-19.09,;13.82,-19.08,;11.71,-21.2,;10.38,-20.42,;9.06,-21.2,;9.06,-22.74,;10.38,-23.5,;11.71,-22.74,;7.73,-23.51,;6.39,-22.75,;6.39,-21.21,;5.06,-23.51,;4.91,-25.04,;3.4,-25.36,;2.62,-24.04,;3.65,-22.89,;2.78,-26.77,;1.54,-27.68,;2.95,-28.3,)|
Show InChI InChI=1S/C22H33F3N4O4S/c23-22(24,25)10-1-11-26-16-4-6-18(7-5-16)34(31,32)29-12-8-17(9-13-29)27-21(30)19-14-20(33-28-19)15-2-3-15/h14-18,26H,1-13H2,(H,27,30)/t16-,18-
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 18n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of SMYD3 (unknown origin) assessed as inhibitory constant incubated for 60 mins by Cheng-Prusoff equation analysis

ACS Med Chem Lett 11: 133-140 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M
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
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
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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209479
PNG
((beta1S)-3-bromo-5-chloro-b-[[[[3-[(5-fluoro-1,4,5...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cccc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C22H22BrClFN5O5/c23-16-6-12(24)5-15(20(16)34)17(7-19(32)33)30-18(31)10-26-21(35)11-2-1-3-14(4-11)29-22-27-8-13(25)9-28-22/h1-6,13,17,34H,7-10H2,(H,26,35)(H,30,31)(H,32,33)(H2,27,28,29)/t17-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells

Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209482
PNG
((3S)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-(2-(3...)
Show SMILES [#6]-c1cc(Cl)cc(-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c2cc(-[#8])cc(c2)\[#7]=[#6]-2\[#7]-[#6]-[#6](-[#8])-[#6]-[#7]-2)c1-[#8]
Show InChI InChI=1S/C23H26ClN5O7/c1-11-2-13(24)5-17(21(11)35)18(7-20(33)34)29-19(32)10-25-22(36)12-3-14(6-15(30)4-12)28-23-26-8-16(31)9-27-23/h2-6,16,18,30-31,35H,7-10H2,1H3,(H,25,36)(H,29,32)(H,33,34)(H2,26,27,28)/t18-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells

Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM279989
PNG
(US10028961, Compound 142 | US10172864, Compound 14...)
Show SMILES C[C@H](Nc1nc(N[C@@H](C)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F |r|
Show InChI InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m0/s1
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n/an/a 0.25n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in glioma patient-derived human TS603 neurosphere cells assessed as reduction in 2-HG content using alpha-ketoglutara...

ACS Med Chem Lett 11: 101-107 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00509
BindingDB Entry DOI: 10.7270/Q28G8Q0N
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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209446
PNG
((3S)-3-(3,5-dichloro-2-hydroxyphenyl)-3-(2-(3-(5-h...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cccc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(Cl)c1-[#8]
Show InChI InChI=1S/C22H23Cl2N5O6/c23-12-5-15(20(34)16(24)6-12)17(7-19(32)33)29-18(31)10-25-21(35)11-2-1-3-13(4-11)28-22-26-8-14(30)9-27-22/h1-6,14,17,30,34H,7-10H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28)/t17-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells

Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209471
PNG
((3S)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-3-(2-(3-...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cncc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-c1cc(Br)cc(Cl)c1-[#8]
Show InChI InChI=1S/C21H22BrClN6O6/c22-11-2-14(19(34)15(23)3-11)16(4-18(32)33)29-17(31)9-25-20(35)10-1-12(6-24-5-10)28-21-26-7-13(30)8-27-21/h1-3,5-6,13,16,30,34H,4,7-9H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28)/t16-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells

Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
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
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM279977
PNG
(US10028961, Compound 130 | US10172864, Compound 13...)
Show SMILES CC(Nc1nc(NC(C)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F
Show InChI InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)
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n/an/a 0.300n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in glioma patient-derived human TS603 neurosphere cells assessed as reduction in 2-HG content using alpha-ketoglutara...

ACS Med Chem Lett 11: 101-107 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00509
BindingDB Entry DOI: 10.7270/Q28G8Q0N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209459
PNG
((3R)-3-(2-(3-amino-5-(5-hydroxy-1,4,5,6-tetrahydro...)
Show SMILES [#7]-c1cc(cc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(I)c1-[#8])\[#7]=[#6]-1\[#7]-[#6]-[#6](-[#8])-[#6]-[#7]-1
Show InChI InChI=1S/C22H24ClIN6O6/c23-11-3-15(20(35)16(24)4-11)17(6-19(33)34)30-18(32)9-26-21(36)10-1-12(25)5-13(2-10)29-22-27-7-14(31)8-28-22/h1-5,14,17,31,35H,6-9,25H2,(H,26,36)(H,30,32)(H,33,34)(H2,27,28,29)/t17-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells

Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209441
PNG
((3S)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-(3-...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cncc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C21H21BrClFN6O5/c22-15-3-11(23)2-14(19(15)34)16(4-18(32)33)30-17(31)9-26-20(35)10-1-13(8-25-5-10)29-21-27-6-12(24)7-28-21/h1-3,5,8,12,16,34H,4,6-7,9H2,(H,26,35)(H,30,31)(H,32,33)(H2,27,28,29)/t16-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells

Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
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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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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209124
PNG
((2,2-dimethyl-3-{4-[2-(5,6,7,8-tetrahydro-1,8-naph...)
Show SMILES CC1(C)C(CC(O)=O)C1c1ccc(OCCc2ccc3CCCNc3n2)cc1 |w:8.9,3.3|
Show InChI InChI=1S/C23H28N2O3/c1-23(2)19(14-20(26)27)21(23)15-6-9-18(10-7-15)28-13-11-17-8-5-16-4-3-12-24-22(16)25-17/h5-10,19,21H,3-4,11-14H2,1-2H3,(H,24,25)(H,26,27)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor by solid phase receptor assay

Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209124
PNG
((2,2-dimethyl-3-{4-[2-(5,6,7,8-tetrahydro-1,8-naph...)
Show SMILES CC1(C)C(CC(O)=O)C1c1ccc(OCCc2ccc3CCCNc3n2)cc1 |w:8.9,3.3|
Show InChI InChI=1S/C23H28N2O3/c1-23(2)19(14-20(26)27)21(23)15-6-9-18(10-7-15)28-13-11-17-8-5-16-4-3-12-24-22(16)25-17/h5-10,19,21H,3-4,11-14H2,1-2H3,(H,24,25)(H,26,27)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor expressed in HEK293 cells

Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209124
PNG
((2,2-dimethyl-3-{4-[2-(5,6,7,8-tetrahydro-1,8-naph...)
Show SMILES CC1(C)C(CC(O)=O)C1c1ccc(OCCc2ccc3CCCNc3n2)cc1 |w:8.9,3.3|
Show InChI InChI=1S/C23H28N2O3/c1-23(2)19(14-20(26)27)21(23)15-6-9-18(10-7-15)28-13-11-17-8-5-16-4-3-12-24-22(16)25-17/h5-10,19,21H,3-4,11-14H2,1-2H3,(H,24,25)(H,26,27)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor expressed in HEK293 cells

Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209461
PNG
((3S)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-(3-...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cncc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C21H22BrClN6O6/c22-15-3-11(23)2-14(19(15)34)16(4-18(32)33)29-17(31)9-25-20(35)10-1-12(6-24-5-10)28-21-26-7-13(30)8-27-21/h1-3,5-6,13,16,30,34H,4,7-9H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28)/t16-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells

Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
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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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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209132
PNG
((2-{3-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyr...)
Show SMILES OC(=O)CC1CC1c1ccc(OCCc2ccc3CCCNc3n2)c(F)c1 |w:6.7,4.3|
Show InChI InChI=1S/C21H23FN2O3/c22-18-11-14(17-10-15(17)12-20(25)26)4-6-19(18)27-9-7-16-5-3-13-2-1-8-23-21(13)24-16/h3-6,11,15,17H,1-2,7-10,12H2,(H,23,24)(H,25,26)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor by solid phase receptor assay

Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209131
PNG
(4-[3-(2-N-pyridyl)amino]-1-propyloxyphenyl-3-(3-py...)
Show SMILES OC(=O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1cccnc1 |w:4.4|
Show InChI InChI=1S/C23H25N3O3/c27-23(28)16-20(19-5-3-11-24-17-19)15-18-7-9-21(10-8-18)29-14-4-13-26-22-6-1-2-12-25-22/h1-3,5-12,17,20H,4,13-16H2,(H,25,26)(H,27,28)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor by solid phase receptor assay

Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
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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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
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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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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209121
PNG
((2-{4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl...)
Show SMILES OC(=O)CC1CC1c1ccc(OCCc2ccc3CCCNc3n2)cc1 |w:6.7,4.3|
Show InChI InChI=1S/C21H24N2O3/c24-20(25)13-16-12-19(16)14-4-7-18(8-5-14)26-11-9-17-6-3-15-2-1-10-22-21(15)23-17/h3-8,16,19H,1-2,9-13H2,(H,22,23)(H,24,25)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor by solid phase receptor assay

Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209121
PNG
((2-{4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl...)
Show SMILES OC(=O)CC1CC1c1ccc(OCCc2ccc3CCCNc3n2)cc1 |w:6.7,4.3|
Show InChI InChI=1S/C21H24N2O3/c24-20(25)13-16-12-19(16)14-4-7-18(8-5-14)26-11-9-17-6-3-15-2-1-10-22-21(15)23-17/h3-8,16,19H,1-2,9-13H2,(H,22,23)(H,24,25)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor expressed in HEK293 cells

Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209456
PNG
((3S)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-(3-...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cccc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C22H23BrClN5O6/c23-16-6-12(24)5-15(20(16)34)17(7-19(32)33)29-18(31)10-25-21(35)11-2-1-3-13(4-11)28-22-26-8-14(30)9-27-22/h1-6,14,17,30,34H,7-10H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28)/t17-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells

Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209450
PNG
((beta1R)-3-bromo-5-chloro-b-[[[[3-[(5-fluoro-1,4,5...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cc(-[#8])cc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C22H22BrClFN5O6/c23-16-4-11(24)3-15(20(16)35)17(6-19(33)34)30-18(32)9-26-21(36)10-1-13(5-14(31)2-10)29-22-27-7-12(25)8-28-22/h1-5,12,17,31,35H,6-9H2,(H,26,36)(H,30,32)(H,33,34)(H2,27,28,29)/t17-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells

Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209475
PNG
((3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-(2-(3-(5-h...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cccc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(Cl)c1-[#8]
Show InChI InChI=1S/C22H23Cl2N5O6/c23-12-5-15(20(34)16(24)6-12)17(7-19(32)33)29-18(31)10-25-21(35)11-2-1-3-13(4-11)28-22-26-8-14(30)9-27-22/h1-6,14,17,30,34H,7-10H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28)/t17-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells

Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
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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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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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
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM279960
PNG
(US10028961, Compound 113 | US10172864, Compound 11...)
Show SMILES FC1(F)CCC(C1)Nc1nc(NC2CCC(F)(F)C2)nc(n1)-c1cccc(Cl)n1
Show InChI InChI=1S/C18H19ClF4N6/c19-13-3-1-2-12(26-13)14-27-15(24-10-4-6-17(20,21)8-10)29-16(28-14)25-11-5-7-18(22,23)9-11/h1-3,10-11H,4-9H2,(H2,24,25,27,28,29)
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Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in glioma patient-derived human TS603 neurosphere cells assessed as reduction in 2-HG content using alpha-ketoglutara...

ACS Med Chem Lett 11: 101-107 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00509
BindingDB Entry DOI: 10.7270/Q28G8Q0N
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209428
PNG
((3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-(3-...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cncc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C21H21BrClFN6O5/c22-15-3-11(23)2-14(19(15)34)16(4-18(32)33)30-17(31)9-26-20(35)10-1-13(8-25-5-10)29-21-27-6-12(24)7-28-21/h1-3,5,8,12,16,34H,4,6-7,9H2,(H,26,35)(H,30,31)(H,32,33)(H2,27,28,29)/t16-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells

Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209463
PNG
((beta1S)-3,5-dichloro-b-[[[[3-[(5-hydroxy-1,4,5,6-...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cc(-[#8])cc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(Cl)c1-[#8]
Show InChI InChI=1S/C22H23Cl2N5O7/c23-11-3-15(20(35)16(24)4-11)17(6-19(33)34)29-18(32)9-25-21(36)10-1-12(5-13(30)2-10)28-22-26-7-14(31)8-27-22/h1-5,14,17,30-31,35H,6-9H2,(H,25,36)(H,29,32)(H,33,34)(H2,26,27,28)/t17-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells

Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
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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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)
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209486
PNG
((S)-3-(3,5-dichloro-2-hydroxyphenyl)-3-(2-(3-hydro...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cc(-[#8])cc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#6]-[#7]-1)-c1cc(Cl)cc(Cl)c1-[#8]
Show InChI InChI=1S/C22H23Cl2N5O6/c23-12-6-15(20(34)16(24)7-12)17(9-19(32)33)29-18(31)10-27-21(35)11-4-13(8-14(30)5-11)28-22-25-2-1-3-26-22/h4-8,17,30,34H,1-3,9-10H2,(H,27,35)(H,29,31)(H,32,33)(H2,25,26,28)/t17-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells

Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209120
PNG
((2-{3-hydroxy-4-[2-(5,6,7,8-tetrahydro-1,8-naphthy...)
Show SMILES OC(=O)CC1CC1c1ccc(OCCc2ccc3CCCNc3n2)c(O)c1 |w:6.7,4.3|
Show InChI InChI=1S/C21H24N2O4/c24-18-11-14(17-10-15(17)12-20(25)26)4-6-19(18)27-9-7-16-5-3-13-2-1-8-22-21(13)23-16/h3-6,11,15,17,24H,1-2,7-10,12H2,(H,22,23)(H,25,26)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor expressed in HEK293 cells

Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209477
PNG
((beta1R)-3-bromo-5-chloro-b-[[[[3-[(5-fluoro-1,4,5...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cccc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C22H22BrClFN5O5/c23-16-6-12(24)5-15(20(16)34)17(7-19(32)33)30-18(31)10-26-21(35)11-2-1-3-14(4-11)29-22-27-8-13(25)9-28-22/h1-6,13,17,34H,7-10H2,(H,26,35)(H,30,31)(H,32,33)(H2,27,28,29)/t17-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells

Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM50509589
PNG
(CHEMBL4460836)
Show SMILES CN(C)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:3.2,wD:6.6,(46.15,-47.63,;44.83,-46.85,;44.84,-45.32,;43.49,-47.6,;43.47,-49.15,;42.14,-49.91,;40.81,-49.12,;39.47,-49.89,;38.13,-49.11,;37.36,-47.77,;38.91,-47.76,;36.8,-49.88,;35.47,-49.1,;34.15,-49.88,;34.15,-51.42,;35.47,-52.18,;36.8,-51.42,;32.81,-52.19,;31.48,-51.42,;31.47,-49.88,;30.14,-52.19,;29.99,-53.73,;28.49,-54.05,;27.71,-52.72,;28.74,-51.57,;27.87,-55.45,;26.62,-56.36,;28.03,-56.99,;40.81,-47.59,;42.15,-46.83,)|
Show InChI InChI=1S/C21H34N4O4S/c1-24(2)18-7-3-15(4-8-18)14-30(27,28)25-11-9-17(10-12-25)22-21(26)19-13-20(29-23-19)16-5-6-16/h13,15-18H,3-12,14H2,1-2H3,(H,22,26)/t15-,18-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ...

ACS Med Chem Lett 11: 133-140 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209483
PNG
((beta1R)-3-bromo-5-chloro-b-[[[[3-[(5-fluoro-1,4,5...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cc(-[#8])cc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C22H22BrClFN5O6/c23-16-4-11(24)3-15(20(16)35)17(6-19(33)34)30-18(32)9-26-21(36)10-1-13(5-14(31)2-10)29-22-27-7-12(25)8-28-22/h1-5,12,17,31,35H,6-9H2,(H,26,36)(H,30,32)(H,33,34)(H2,27,28,29)/t17-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells

Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209439
PNG
((3R)-3-(5-chloro-2-hydroxy-3-iodophenyl)-3-(2-(3-(...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cccc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(I)c1-[#8]
Show InChI InChI=1S/C22H23ClIN5O6/c23-12-5-15(20(34)16(24)6-12)17(7-19(32)33)29-18(31)10-25-21(35)11-2-1-3-13(4-11)28-22-26-8-14(30)9-27-22/h1-6,14,17,30,34H,7-10H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28)/t17-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells

Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50209481
PNG
((3R)-3-(5-chloro-2-hydroxy-3-iodophenyl)-3-(2-(3-(...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cncc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(I)c1-[#8]
Show InChI InChI=1S/C21H22ClIN6O6/c22-11-2-14(19(34)15(23)3-11)16(4-18(32)33)29-17(31)9-25-20(35)10-1-12(6-24-5-10)28-21-26-7-13(30)8-27-21/h1-3,5-6,13,16,30,34H,4,7-9H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28)/t16-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells

Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM50509577
PNG
(CHEMBL4472528)
Show SMILES Fc1cccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(CC3)NC(=O)c3cc(on3)C3CC3)CC2)c1 |r,wU:8.7,wD:11.11,(73.92,-51.69,;72.6,-50.91,;71.26,-51.67,;69.93,-50.89,;69.95,-49.36,;71.29,-48.62,;71.3,-47.08,;69.98,-46.3,;68.64,-47.06,;68.63,-48.6,;67.29,-49.36,;65.96,-48.57,;64.62,-49.34,;63.28,-48.56,;62.51,-47.22,;64.06,-47.22,;61.95,-49.34,;60.62,-48.55,;59.29,-49.34,;59.29,-50.88,;60.62,-51.64,;61.95,-50.88,;57.96,-51.65,;56.62,-50.88,;56.62,-49.34,;55.29,-51.65,;55.14,-53.18,;53.63,-53.5,;52.85,-52.18,;53.89,-51.03,;53.01,-54.91,;51.77,-55.82,;53.18,-56.45,;65.96,-47.04,;67.31,-46.28,;72.61,-49.38,)|
Show InChI InChI=1S/C26H35FN4O4S/c27-21-3-1-2-19(14-21)16-28-22-8-4-18(5-9-22)17-36(33,34)31-12-10-23(11-13-31)29-26(32)24-15-25(35-30-24)20-6-7-20/h1-3,14-15,18,20,22-23,28H,4-13,16-17H2,(H,29,32)/t18-,22-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ...

ACS Med Chem Lett 11: 133-140 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM50509576
PNG
(CHEMBL4549988)
Show SMILES Clc1ccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(CC3)NC(=O)c3cc(on3)C3CC3)CC2)nc1 |r,wU:7.6,wD:10.10,(46.62,-55.46,;46.63,-53.93,;45.31,-53.15,;45.33,-51.62,;46.66,-50.87,;46.68,-49.34,;45.36,-48.56,;44.02,-49.32,;44,-50.86,;42.67,-51.62,;41.34,-50.83,;40,-51.6,;38.66,-50.82,;37.89,-49.48,;39.44,-49.47,;37.33,-51.59,;36,-50.81,;34.68,-51.59,;34.68,-53.13,;36,-53.89,;37.33,-53.13,;33.34,-53.9,;32.01,-53.14,;32,-51.6,;30.67,-53.91,;30.52,-55.44,;29.01,-55.76,;28.24,-54.43,;29.27,-53.28,;28.4,-57.17,;27.15,-58.08,;28.56,-58.7,;41.34,-49.3,;42.69,-48.54,;47.98,-51.64,;47.97,-53.17,)|
Show InChI InChI=1S/C25H34ClN5O4S/c26-19-5-8-22(27-14-19)15-28-20-6-1-17(2-7-20)16-36(33,34)31-11-9-21(10-12-31)29-25(32)23-13-24(35-30-23)18-3-4-18/h5,8,13-14,17-18,20-21,28H,1-4,6-7,9-12,15-16H2,(H,29,32)/t17-,20-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ...

ACS Med Chem Lett 11: 133-140 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M
More data for this
Ligand-Target Pair
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