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Compile Data Set for Download or QSAR

Found 471 hits with Last Name = 'zusi' and Initial = 'fc'   
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
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50206243
PNG
(CHEMBL3918431)
Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)|
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1.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




ACS Med Chem Lett 8: 366-371 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00032
BindingDB Entry DOI: 10.7270/Q2S46V8B
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50235306
PNG
(CHEMBL4084621)
Show SMILES C1N=C(Nc2cc(ncn2)-n2ccnc2)O[C@]11CN2CCC1CC2 |r,wD:16.18,t:1,TLB:0:16:19.20:23.22,THB:15:16:19.20:23.22,(31.2,-13.57,;31.65,-12.09,;30.38,-11.22,;30.34,-9.66,;31.67,-8.85,;31.64,-7.31,;32.95,-6.51,;34.32,-7.25,;34.35,-8.8,;33.03,-9.6,;32.91,-4.97,;31.64,-4.11,;32.08,-2.63,;33.62,-2.59,;34.13,-4.04,;29.15,-12.15,;29.66,-13.6,;30.52,-14.71,;28.75,-15.67,;28.49,-16.79,;27.69,-15.62,;28.18,-14.23,;26.95,-13.14,;27.24,-14.35,)|
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3.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




ACS Med Chem Lett 8: 366-371 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00032
BindingDB Entry DOI: 10.7270/Q2S46V8B
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50206243
PNG
(CHEMBL3918431)
Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)|
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4.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr54-alpha-bungarotoxin from rat alpha7 nAChR expressed in HEK293 cell membranes co-expressing human RIC3 measured after 2 hrs...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50206243
PNG
(CHEMBL3918431)
Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)|
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4.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




ACS Med Chem Lett 8: 366-371 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00032
BindingDB Entry DOI: 10.7270/Q2S46V8B
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50235306
PNG
(CHEMBL4084621)
Show SMILES C1N=C(Nc2cc(ncn2)-n2ccnc2)O[C@]11CN2CCC1CC2 |r,wD:16.18,t:1,TLB:0:16:19.20:23.22,THB:15:16:19.20:23.22,(31.2,-13.57,;31.65,-12.09,;30.38,-11.22,;30.34,-9.66,;31.67,-8.85,;31.64,-7.31,;32.95,-6.51,;34.32,-7.25,;34.35,-8.8,;33.03,-9.6,;32.91,-4.97,;31.64,-4.11,;32.08,-2.63,;33.62,-2.59,;34.13,-4.04,;29.15,-12.15,;29.66,-13.6,;30.52,-14.71,;28.75,-15.67,;28.49,-16.79,;27.69,-15.62,;28.18,-14.23,;26.95,-13.14,;27.24,-14.35,)|
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8.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




ACS Med Chem Lett 8: 366-371 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00032
BindingDB Entry DOI: 10.7270/Q2S46V8B
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50211195
PNG
(CHEMBL3944506)
Show SMILES COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1 |r,wU:12.21,t:9,THB:20:12:15.16:19.18,(37.09,-40.85,;35.6,-40.46,;34.52,-41.55,;34.92,-43.04,;33.83,-44.12,;32.35,-43.73,;31.07,-44.57,;29.87,-43.61,;28.38,-44.01,;27.98,-45.5,;28.96,-46.69,;28.12,-47.99,;26.63,-47.59,;26.93,-49.11,;25.44,-48.42,;23.78,-49.14,;23.56,-47.64,;25.16,-46.94,;25.24,-45.16,;25.72,-46.36,;26.55,-46.05,;30.42,-42.17,;31.96,-42.24,;33.04,-41.16,)|
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38n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr54-alpha-bungarotoxin from rat alpha7 nAChR expressed in HEK293 cell membranes co-expressing human RIC3 measured after 2 hrs...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50164613
PNG
((-)-Spiro[1-azabicyclo(2.2.2)octane-3,5'-oxazolidi...)
Show SMILES O=C1NC[C@@]2(CN3CCC2CC3)O1 |wU:4.13,(17.66,3,;16.71,1.79,;17.15,.32,;15.87,-.57,;14.65,.37,;14.65,-1.17,;13.32,-1.92,;13.8,-.68,;12.7,-.03,;13.32,1.16,;12,.37,;12,-1.17,;15.17,1.82,)|
Show InChI InChI=1S/C9H14N2O2/c12-8-10-5-9(13-8)6-11-3-1-7(9)2-4-11/h7H,1-6H2,(H,10,12)/t9-/m0/s1
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92n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from rat hippocampal alpha7 nAChR measured after 2 hrs by TopCount scintillation counting method


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25960
PNG
(amino-N-({3-[12-methyl-8-(methylamino)-3-thia-1,7,...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CNS(N)(=O)=O)c1
Show InChI InChI=1S/C17H18N6O2S2/c1-10-8-20-16-15(19-2)22-13-7-14(26-17(13)23(10)16)12-5-3-4-11(6-12)9-21-27(18,24)25/h3-8,21H,9H2,1-2H3,(H,19,22)(H2,18,24,25)
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n/an/a 3n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50232609
PNG
(CHEMBL4098776)
Show SMILES C1N=C(Nc2nccc(n2)-c2ccccc2)O[C@]11CN2CCC1CC2 |r,wU:17.18,t:1,TLB:16:17:21.20:23.24,THB:0:17:21.20:23.24,(38.44,-28.23,;39.58,-27.21,;38.96,-25.8,;39.73,-24.47,;41.27,-24.47,;42.04,-25.8,;43.58,-25.8,;44.34,-24.47,;43.57,-23.13,;42.04,-23.13,;44.34,-21.8,;45.89,-21.8,;46.66,-20.47,;45.88,-19.13,;44.33,-19.13,;43.57,-20.47,;37.43,-25.96,;37.11,-27.46,;37.09,-28.88,;34.93,-28.34,;34.94,-26.54,;35.51,-25.27,;35.58,-26.79,;34.18,-27.55,;33.86,-29.1,)|
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n/an/a 3.80n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1261-1266 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K1D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50206258
PNG
(CHEMBL3963469)
Show SMILES C1N=C(Nc2nccn3cccc23)O[C@]11CN2CCC1CC2 |r,wU:14.15,t:1,TLB:13:14:17.18:21.20,THB:0:14:17.18:21.20,(21.01,-33.98,;22.38,-33.28,;22.14,-31.76,;23.23,-30.67,;24.72,-31.07,;25.11,-32.55,;26.59,-32.95,;27.68,-31.87,;27.28,-30.38,;28.12,-29.09,;27.16,-27.89,;25.72,-28.44,;25.8,-29.98,;20.62,-31.52,;19.92,-32.89,;19.18,-34.16,;17.91,-33.58,;17.91,-31.66,;18.74,-30.58,;18.74,-32.21,;17.18,-32.89,;16.39,-34.07,)|
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n/an/a 5n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of Ca2+ flux by Fluo-4-AM dye based FLIPR as...


ACS Med Chem Lett 8: 133-137 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00471
BindingDB Entry DOI: 10.7270/Q2765HBF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50211207
PNG
(CHEMBL3950038)
Show SMILES C1C2CCCN1CC21CN=C(Nc2nc3ccccc3s2)O1 |t:11,TLB:21:7:0:4.2.3|
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25965
PNG
(amino-N-(2-{3-[12-methyl-8-(methylamino)-3-thia-1,...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CCNS(N)(=O)=O)c1
Show InChI InChI=1S/C18H20N6O2S2/c1-11-10-21-17-16(20-2)23-14-9-15(27-18(14)24(11)17)13-5-3-4-12(8-13)6-7-22-28(19,25)26/h3-5,8-10,22H,6-7H2,1-2H3,(H,20,23)(H2,19,25,26)
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50206241
PNG
(CHEMBL3901366)
Show SMILES Cc1cn2cccc2c(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1 |r,wU:13.23,t:11,TLB:21:13:16.17:20.19,THB:12:13:16.17:20.19,(11.73,-42.59,;11.34,-41.11,;12.43,-40.02,;12.03,-38.53,;12.87,-37.24,;11.9,-36.04,;10.46,-36.59,;10.54,-38.13,;9.47,-39.22,;7.98,-38.83,;6.89,-39.92,;7.13,-41.44,;5.75,-42.13,;4.66,-41.04,;3.93,-42.32,;2.65,-41.73,;2.65,-39.82,;3.49,-38.74,;3.49,-40.36,;1.92,-41.04,;1.13,-42.22,;5.37,-39.67,;9.86,-40.71,)|
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of Ca2+ flux by Fluo-4-AM dye based FLIPR as...


ACS Med Chem Lett 8: 133-137 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00471
BindingDB Entry DOI: 10.7270/Q2765HBF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50206256
PNG
(CHEMBL3917985)
Show SMILES Clc1cnn2ccc(NC3=NC[C@@]4(CN5CCC4CC5)O3)nc12 |r,wU:12.21,t:9,TLB:20:12:15.16:19.18,THB:11:12:15.16:19.18,(13.35,-28.59,;13.27,-30.12,;14.47,-31.09,;13.92,-32.53,;12.39,-32.45,;11.28,-33.55,;9.8,-33.15,;9.41,-31.66,;7.91,-31.26,;6.82,-32.35,;7.06,-33.88,;5.68,-34.58,;4.59,-33.48,;3.85,-34.76,;2.57,-34.18,;2.57,-32.25,;3.41,-31.17,;3.41,-32.8,;1.84,-33.48,;1.04,-34.67,;5.29,-32.11,;10.49,-30.56,;11.98,-30.96,)|
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of Ca2+ flux by Fluo-4-AM dye based FLIPR as...


ACS Med Chem Lett 8: 133-137 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00471
BindingDB Entry DOI: 10.7270/Q2765HBF
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25942
PNG
((3-{8-[(2-aminoethyl)amino]-12-methyl-3-thia-1,7,1...)
Show SMILES Cc1cnc2c(NCCN)nc3cc(sc3n12)-c1cccc(CO)c1
Show InChI InChI=1S/C18H19N5OS/c1-11-9-21-17-16(20-6-5-19)22-14-8-15(25-18(14)23(11)17)13-4-2-3-12(7-13)10-24/h2-4,7-9,24H,5-6,10,19H2,1H3,(H,20,22)
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25970
PNG
(2-{3-[12-methyl-8-(methylamino)-3-thia-1,7,10-tria...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CC(N)=O)c1
Show InChI InChI=1S/C18H17N5OS/c1-10-9-21-17-16(20-2)22-13-8-14(25-18(13)23(10)17)12-5-3-4-11(6-12)7-15(19)24/h3-6,8-9H,7H2,1-2H3,(H2,19,24)(H,20,22)
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50211210
PNG
(CHEMBL3984925)
Show SMILES C1N=C(Nc2ccc3ccccc3n2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,THB:14:15:18.19:22.21,(48.06,-43.88,;48.9,-42.58,;47.93,-41.39,;48.32,-39.9,;49.81,-39.5,;50.19,-38.02,;51.67,-37.61,;52.77,-38.7,;54.25,-38.3,;55.34,-39.38,;54.95,-40.88,;53.46,-41.27,;52.37,-40.19,;50.89,-40.59,;46.49,-41.94,;46.57,-43.48,;46.88,-45,;45.38,-44.31,;43.72,-45.03,;43.51,-43.53,;45.11,-42.83,;45.18,-41.05,;45.66,-42.26,)|
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25957
PNG
(4-[3-(aminomethyl)phenyl]-N,12-dimethyl-3-thia-1,7...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CN)c1
Show InChI InChI=1S/C17H17N5S/c1-10-9-20-16-15(19-2)21-13-7-14(23-17(13)22(10)16)12-5-3-4-11(6-12)8-18/h3-7,9H,8,18H2,1-2H3,(H,19,21)
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n/an/a 8.5n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25971
PNG
(3-{3-[12-methyl-8-(methylamino)-3-thia-1,7,10-tria...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CCC(O)=O)c1
Show InChI InChI=1S/C19H18N4O2S/c1-11-10-21-18-17(20-2)22-14-9-15(26-19(14)23(11)18)13-5-3-4-12(8-13)6-7-16(24)25/h3-5,8-10H,6-7H2,1-2H3,(H,20,22)(H,24,25)
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n/an/a<9n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50232599
PNG
(CHEMBL4095046)
Show SMILES CC(C)c1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1 |r,wU:12.21,t:9,TLB:20:12:16.15:18.19,THB:11:12:16.15:18.19,(58.53,-10.45,;56.99,-10.45,;56.22,-9.12,;56.22,-11.78,;56.99,-13.12,;56.22,-14.46,;54.68,-14.45,;53.92,-13.12,;52.38,-13.12,;51.61,-14.45,;52.23,-15.86,;51.09,-16.88,;49.76,-16.11,;49.74,-17.52,;47.58,-16.99,;47.59,-15.19,;48.16,-13.92,;48.23,-15.44,;46.84,-16.2,;46.51,-17.75,;50.08,-14.61,;54.68,-11.79,)|
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n/an/a 9n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1261-1266 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K1D
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25934
PNG
(N-(2-aminoethyl)-12-methyl-4-(1H-pyrazol-4-yl)-3-t...)
Show SMILES Cc1cnc2c(NCCN)nc3cc(sc3n12)-c1cn[nH]c1
Show InChI InChI=1S/C14H15N7S/c1-8-5-17-13-12(16-3-2-15)20-10-4-11(9-6-18-19-7-9)22-14(10)21(8)13/h4-7H,2-3,15H2,1H3,(H,16,20)(H,18,19)
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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25924
PNG
(N,12-dimethyl-14,15,17-triazatetracyclo[8.7.0.0^{3...)
Show SMILES CNc1nc2cc3ccccc3cc2c2c(C)cnn12
Show InChI InChI=1S/C16H14N4/c1-10-9-18-20-15(10)13-7-11-5-3-4-6-12(11)8-14(13)19-16(20)17-2/h3-9H,1-2H3,(H,17,19)
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n/an/a 11n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 1233-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.017
BindingDB Entry DOI: 10.7270/Q2V40SJF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50211200
PNG
(CHEMBL3974854)
Show SMILES C1N=C(Nc2nc(cs2)-c2ccccc2)OC11CN2CCC1CC2 |t:1,THB:15:16:19.20:23.22,(8.78,-39.79,;9.61,-38.49,;8.64,-37.3,;9.04,-35.81,;10.52,-35.41,;11.73,-36.37,;13.02,-35.53,;12.61,-34.04,;11.08,-33.97,;14.45,-36.08,;14.69,-37.6,;16.13,-38.15,;17.33,-37.18,;17.07,-35.65,;15.64,-35.11,;7.2,-37.85,;7.29,-39.39,;7.59,-40.91,;6.1,-40.22,;4.44,-40.94,;4.22,-39.44,;5.82,-38.74,;5.9,-36.96,;6.37,-38.17,)|
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n/an/a 11n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50211198
PNG
(CHEMBL3961219)
Show SMILES COc1cccc2sc(NC3=NCC4(CN5CCC4CC5)O3)nc12 |t:10,THB:21:13:16.17:20.19,(49.13,-16.73,;50.22,-15.65,;49.82,-14.17,;50.91,-13.09,;50.51,-11.6,;49.03,-11.21,;47.95,-12.29,;46.41,-12.21,;45.86,-13.65,;44.37,-14.06,;43.97,-15.54,;44.95,-16.74,;44.11,-18.03,;42.62,-17.64,;42.92,-19.16,;41.43,-18.47,;39.77,-19.19,;39.55,-17.68,;41.15,-16.99,;41.23,-15.21,;41.71,-16.41,;42.54,-16.1,;47.06,-14.62,;48.34,-13.77,)|
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25966
PNG
(2-[(2-{3-[12-methyl-8-(methylamino)-3-thia-1,7,10-...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CCNCC(N)=O)c1
Show InChI InChI=1S/C20H22N6OS/c1-12-10-24-19-18(22-2)25-15-9-16(28-20(15)26(12)19)14-5-3-4-13(8-14)6-7-23-11-17(21)27/h3-5,8-10,23H,6-7,11H2,1-2H3,(H2,21,27)(H,22,25)
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25973
PNG
(2-amino-3-{3-[12-methyl-8-(methylamino)-3-thia-1,7...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CC(N)C(O)=O)c1
Show InChI InChI=1S/C19H19N5O2S/c1-10-9-22-17-16(21-2)23-14-8-15(27-18(14)24(10)17)12-5-3-4-11(6-12)7-13(20)19(25)26/h3-6,8-9,13H,7,20H2,1-2H3,(H,21,23)(H,25,26)
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25975
PNG
((2S)-2-amino-3-{3-[12-methyl-8-(methylamino)-3-thi...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(C[C@H](N)C(N)=O)c1 |r|
Show InChI InChI=1S/C19H20N6OS/c1-10-9-23-18-17(22-2)24-14-8-15(27-19(14)25(10)18)12-5-3-4-11(6-12)7-13(20)16(21)26/h3-6,8-9,13H,7,20H2,1-2H3,(H2,21,26)(H,22,24)/t13-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50211215
PNG
(CHEMBL3898922)
Show SMILES C1N=C(Nc2ccccn2)O[C@]11CN2CCC1CC2 |r,wU:11.11,t:1,THB:10:11:14.15:18.17,(46.07,-8.61,;46.9,-7.32,;45.93,-6.12,;46.33,-4.64,;47.81,-4.23,;48.2,-2.75,;49.68,-2.35,;50.78,-3.44,;50.38,-4.92,;48.9,-5.33,;44.5,-6.68,;44.58,-8.22,;44.88,-9.74,;43.39,-9.05,;41.73,-9.76,;41.51,-8.26,;43.11,-7.57,;43.19,-5.78,;43.67,-6.99,)|
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n/an/a 15n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50211215
PNG
(CHEMBL3898922)
Show SMILES C1N=C(Nc2ccccn2)O[C@]11CN2CCC1CC2 |r,wU:11.11,t:1,THB:10:11:14.15:18.17,(46.07,-8.61,;46.9,-7.32,;45.93,-6.12,;46.33,-4.64,;47.81,-4.23,;48.2,-2.75,;49.68,-2.35,;50.78,-3.44,;50.38,-4.92,;48.9,-5.33,;44.5,-6.68,;44.58,-8.22,;44.88,-9.74,;43.39,-9.05,;41.73,-9.76,;41.51,-8.26,;43.11,-7.57,;43.19,-5.78,;43.67,-6.99,)|
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n/an/a 15n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1261-1266 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K1D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50211212
PNG
(CHEMBL3927589)
Show SMILES C1N=C(Nc2ccccn2)OC11CN2CCC1CC2 |t:1,THB:10:11:14.15:18.17,(29.01,-30.28,;29.84,-28.99,;28.87,-27.79,;29.27,-26.3,;30.75,-25.9,;31.14,-24.42,;32.62,-24.01,;33.72,-25.1,;33.32,-26.59,;31.84,-26.99,;27.44,-28.35,;27.52,-29.88,;27.82,-31.4,;26.33,-30.72,;24.67,-31.43,;24.45,-29.93,;26.05,-29.23,;26.13,-27.45,;26.61,-28.66,)|
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n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25964
PNG
((2-{3-[12-methyl-8-(methylamino)-3-thia-1,7,10-tri...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CCNC(N)=O)c1
Show InChI InChI=1S/C19H20N6OS/c1-11-10-23-17-16(21-2)24-14-9-15(27-18(14)25(11)17)13-5-3-4-12(8-13)6-7-22-19(20)26/h3-5,8-10H,6-7H2,1-2H3,(H,21,24)(H3,20,22,26)
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n/an/a 18n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25922
PNG
(2-({12-methyl-11,14,17-triazatetracyclo[8.7.0.0^{3...)
Show SMILES Cc1cnc2c(NCCO)nc3cc4ccccc4cc3n12
Show InChI InChI=1S/C17H16N4O/c1-11-10-19-17-16(18-6-7-22)20-14-8-12-4-2-3-5-13(12)9-15(14)21(11)17/h2-5,8-10,22H,6-7H2,1H3,(H,18,20)
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n/an/a 18n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 1233-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.017
BindingDB Entry DOI: 10.7270/Q2V40SJF
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25920
PNG
(N,12-dimethyl-11,14,17-triazatetracyclo[8.7.0.0^{3...)
Show SMILES CNc1nc2cc3ccccc3cc2n2c(C)cnc12
Show InChI InChI=1S/C16H14N4/c1-10-9-18-16-15(17-2)19-13-7-11-5-3-4-6-12(11)8-14(13)20(10)16/h3-9H,1-2H3,(H,17,19)
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n/an/a 18n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 1233-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.017
BindingDB Entry DOI: 10.7270/Q2V40SJF
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25972
PNG
(3-{3-[12-methyl-8-(methylamino)-3-thia-1,7,10-tria...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CCC(N)=O)c1
Show InChI InChI=1S/C19H19N5OS/c1-11-10-22-18-17(21-2)23-14-9-15(26-19(14)24(11)18)13-5-3-4-12(8-13)6-7-16(20)25/h3-5,8-10H,6-7H2,1-2H3,(H2,20,25)(H,21,23)
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n/an/a 19n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50211202
PNG
(CHEMBL3981300)
Show SMILES COc1ccc2sc(NC3=NCC4(CN5CCC4CC5)O3)nc2c1 |t:9,THB:20:12:15.16:19.18,(53.42,-23.9,;53.02,-22.42,;51.54,-22.03,;51.13,-20.54,;49.65,-20.15,;48.58,-21.23,;47.04,-21.15,;46.48,-22.59,;45,-22.99,;44.6,-24.48,;45.57,-25.68,;44.74,-26.97,;43.25,-26.58,;43.55,-28.09,;42.06,-27.41,;40.4,-28.12,;40.18,-26.62,;41.78,-25.92,;41.86,-24.14,;42.33,-25.35,;43.16,-25.04,;47.69,-23.56,;48.97,-22.71,;50.45,-23.11,)|
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n/an/a 19n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50211220
PNG
(CHEMBL3970846)
Show SMILES C1N=C(Nc2nc3ccccc3s2)O[C@]11CN2CCC1CC2 |r,wU:14.15,t:1,THB:13:14:17.18:21.20,(28.88,-37.4,;29.71,-36.11,;28.74,-34.91,;29.14,-33.42,;30.62,-33.02,;31.83,-33.98,;33.11,-33.14,;34.59,-33.54,;35.68,-32.45,;35.27,-30.97,;33.79,-30.57,;32.72,-31.66,;31.18,-31.58,;27.31,-35.47,;27.39,-37,;27.69,-38.52,;26.2,-37.84,;24.54,-38.55,;24.32,-37.05,;25.92,-36.35,;26,-34.57,;26.47,-35.78,)|
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n/an/a 21n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50211196
PNG
(CHEMBL3954179)
Show SMILES C1N=C(Nc2nc3ccccc3s2)OC11CN2CCC1CC2 |t:1,THB:13:14:17.18:21.20,(24.52,-9.98,;25.36,-8.69,;24.39,-7.5,;24.78,-6.01,;26.27,-5.61,;27.47,-6.57,;28.75,-5.73,;30.23,-6.12,;31.32,-5.04,;30.92,-3.55,;29.44,-3.16,;28.36,-4.24,;26.82,-4.16,;22.95,-8.05,;23.03,-9.59,;23.33,-11.11,;21.84,-10.42,;20.18,-11.14,;19.97,-9.63,;21.57,-8.94,;21.64,-7.16,;22.12,-8.36,)|
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n/an/a 21n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25963
PNG
(N-(2-{3-[12-methyl-8-(methylamino)-3-thia-1,7,10-t...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CCNC(C)=O)c1
Show InChI InChI=1S/C20H21N5OS/c1-12-11-23-19-18(21-3)24-16-10-17(27-20(16)25(12)19)15-6-4-5-14(9-15)7-8-22-13(2)26/h4-6,9-11H,7-8H2,1-3H3,(H,21,24)(H,22,26)
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n/an/a 21n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25944
PNG
(2-(3-{8-[(2-aminoethyl)amino]-12-methyl-3-thia-1,7...)
Show SMILES Cc1cnc2c(NCCN)nc3cc(sc3n12)-c1cccc(CCO)c1
Show InChI InChI=1S/C19H21N5OS/c1-12-11-22-18-17(21-7-6-20)23-15-10-16(26-19(15)24(12)18)14-4-2-3-13(9-14)5-8-25/h2-4,9-11,25H,5-8,20H2,1H3,(H,21,23)
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n/an/a 21n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25929
PNG
(N-(2-aminoethyl)-12-methyl-4-phenyl-3-thia-1,7,10-...)
Show SMILES Cc1cnc2c(NCCN)nc3cc(sc3n12)-c1ccccc1
Show InChI InChI=1S/C17H17N5S/c1-11-10-20-16-15(19-8-7-18)21-13-9-14(23-17(13)22(11)16)12-5-3-2-4-6-12/h2-6,9-10H,7-8,18H2,1H3,(H,19,21)
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n/an/a 22n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25961
PNG
(2-[({3-[12-methyl-8-(methylamino)-3-thia-1,7,10-tr...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(CNCC(N)=O)c1
Show InChI InChI=1S/C19H20N6OS/c1-11-8-23-18-17(21-2)24-14-7-15(27-19(14)25(11)18)13-5-3-4-12(6-13)9-22-10-16(20)26/h3-8,22H,9-10H2,1-2H3,(H2,20,26)(H,21,24)
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n/an/a 23n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50232600
PNG
(CHEMBL4074583)
Show SMILES COc1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1 |r,wU:11.20,t:8,TLB:19:11:15.14:17.18,THB:10:11:15.14:17.18,(10.08,-19.52,;10.85,-20.85,;10.08,-22.18,;10.85,-23.52,;10.08,-24.86,;8.54,-24.86,;7.78,-23.52,;6.24,-23.52,;5.46,-24.85,;6.09,-26.26,;4.94,-27.29,;3.61,-26.52,;3.6,-27.93,;1.43,-27.39,;1.44,-25.59,;2.01,-24.32,;2.08,-25.85,;.69,-26.6,;.36,-28.16,;3.93,-25.01,;8.54,-22.19,)|
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n/an/a 23n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1261-1266 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K1D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50232611
PNG
(CHEMBL4071859)
Show SMILES C1N=C(Nc2ncc3ccccc3n2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:19.18:21.22,THB:0:15:19.18:21.22,(28.62,-8.14,;29.77,-7.11,;29.14,-5.71,;29.91,-4.37,;31.46,-4.37,;32.22,-5.71,;33.76,-5.71,;34.53,-4.38,;36.07,-4.38,;36.84,-3.04,;36.06,-1.7,;34.52,-1.7,;33.76,-3.04,;32.22,-3.04,;27.61,-5.87,;27.29,-7.37,;27.28,-8.78,;25.11,-8.25,;25.12,-6.45,;25.69,-5.17,;25.76,-6.7,;24.37,-7.46,;24.04,-9.01,)|
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n/an/a 23n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1261-1266 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K1D
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25921
PNG
(benzimidazoquinoxaline analogue, 7b | methyl[2-({1...)
Show SMILES CNCCNc1nc2cc3ccccc3cc2n2c(C)cnc12
Show InChI InChI=1S/C18H19N5/c1-12-11-21-18-17(20-8-7-19-2)22-15-9-13-5-3-4-6-14(13)10-16(15)23(12)18/h3-6,9-11,19H,7-8H2,1-2H3,(H,20,22)
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n/an/a 23n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 1233-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.017
BindingDB Entry DOI: 10.7270/Q2V40SJF
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25943
PNG
((4-{8-[(2-aminoethyl)amino]-12-methyl-3-thia-1,7,1...)
Show SMILES Cc1cnc2c(NCCN)nc3cc(sc3n12)-c1ccc(CO)cc1
Show InChI InChI=1S/C18H19N5OS/c1-11-9-21-17-16(20-7-6-19)22-14-8-15(25-18(14)23(11)17)13-4-2-12(10-24)3-5-13/h2-5,8-9,24H,6-7,10,19H2,1H3,(H,20,22)
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n/an/a 23n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50211211
PNG
(CHEMBL3902912)
Show SMILES C1N=C(Nc2nccs2)OC11CN2CCC1CC2 |t:1,THB:9:10:13.14:17.16,(7.52,-18.74,;8.35,-17.45,;7.38,-16.26,;7.78,-14.77,;9.26,-14.37,;10.47,-15.33,;11.76,-14.49,;11.35,-13,;9.82,-12.93,;5.94,-16.81,;6.03,-18.35,;6.33,-19.87,;4.84,-19.18,;3.18,-19.9,;2.96,-18.39,;4.56,-17.7,;4.64,-15.92,;5.11,-17.12,)|
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n/an/a 25n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50232598
PNG
(CHEMBL4084852)
Show SMILES Cc1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1 |r,wU:10.19,t:7,TLB:18:10:14.13:16.17,THB:9:10:14.13:16.17,(45.92,-10.63,;45.15,-11.97,;45.92,-13.31,;45.15,-14.64,;43.61,-14.64,;42.85,-13.3,;41.31,-13.3,;40.53,-14.64,;41.16,-16.04,;40.01,-17.07,;38.68,-16.3,;38.67,-17.71,;36.5,-17.18,;36.51,-15.38,;37.08,-14.1,;37.15,-15.63,;35.76,-16.39,;35.43,-17.94,;39,-14.8,;43.61,-11.97,)|
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n/an/a 25n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1261-1266 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K1D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50232595
PNG
(CHEMBL4100355)
Show SMILES C1N=C(Nc2ncccn2)O[C@]11CN2CCC1CC2 |r,wU:11.11,t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(52.08,-7.56,;53.22,-6.53,;52.6,-5.12,;53.37,-3.79,;54.91,-3.79,;55.68,-5.13,;57.22,-5.13,;57.98,-3.79,;57.21,-2.45,;55.68,-2.46,;51.07,-5.28,;50.75,-6.79,;50.73,-8.2,;48.57,-7.67,;48.58,-5.86,;49.15,-4.59,;49.22,-6.12,;47.82,-6.87,;47.5,-8.43,)|
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n/an/a 27n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1261-1266 (2017)


BindingDB Entry DOI: 10.7270/Q2FJ2K1D
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25974
PNG
((2R)-2-amino-3-{3-[12-methyl-8-(methylamino)-3-thi...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1cccc(C[C@@H](N)C(N)=O)c1 |r|
Show InChI InChI=1S/C19H20N6OS/c1-10-9-23-18-17(22-2)24-14-8-15(27-19(14)25(10)18)12-5-3-4-11(6-12)7-13(20)16(21)26/h3-6,8-9,13H,7,20H2,1-2H3,(H2,21,26)(H,22,24)/t13-/m1/s1
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n/an/a 27n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM25946
PNG
(N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricycl...)
Show SMILES CNc1nc2cc(sc2n2c(C)cnc12)-c1ccccc1
Show InChI InChI=1S/C16H14N4S/c1-10-9-18-15-14(17-2)19-12-8-13(21-16(12)20(10)15)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,17,19)
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n/an/a 27n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...


Bioorg Med Chem Lett 17: 4284-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.031
BindingDB Entry DOI: 10.7270/Q2QF8R50
More data for this
Ligand-Target Pair
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