Compile Data Set for Download or QSAR

Found 511 hits with Last Name = 'zusi' and Initial = 'fc'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM50206243 (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,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in HEK293 cell membranes incubated for 2 hrs and measured by gamma countin...				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))	BDBM50173944 (5'-phenyl-(2'R)-spiro[4-azabicyclo[2.2.2]octane-2,...) Show SMILES C1c2cc(cnc2O[C@]11CN2CCC1CC2)-c1ccccc1 |wD:8.8,TLB:7:8:14.15:12.11,THB:0:8:14.15:12.11,(2.37,-1.18,;2.91,-2.63,;4.33,-3.19,;4.54,-4.71,;3.34,-5.67,;1.92,-5.1,;1.69,-3.58,;.41,-2.72,;.83,-1.24,;.55,.16,;-.81,.77,;-2.28,.12,;-2.08,-1.26,;-.54,-.59,;-.28,1.3,;-.74,2.41,;5.99,-5.27,;7.18,-4.31,;8.61,-4.87,;8.85,-6.41,;7.63,-7.37,;6.2,-6.8,)| Show InChI InChI=1S/C19H20N2O/c1-2-4-14(5-3-1)16-10-15-11-19(22-18(15)20-12-16)13-21-8-6-17(19)7-9-21/h1-5,10,12,17H,6-9,11,13H2/t19-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Binding affinity to human alpha7 nAChR				Bioorg Med Chem Lett 27: 5002-5005 (2017) Article DOI: 10.1016/j.bmcl.2017.10.009 BindingDB Entry DOI: 10.7270/Q24Q7XJ3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50173944 (5'-phenyl-(2'R)-spiro[4-azabicyclo[2.2.2]octane-2,...) Show SMILES C1c2cc(cnc2O[C@]11CN2CCC1CC2)-c1ccccc1 |wD:8.8,TLB:7:8:14.15:12.11,THB:0:8:14.15:12.11,(2.37,-1.18,;2.91,-2.63,;4.33,-3.19,;4.54,-4.71,;3.34,-5.67,;1.92,-5.1,;1.69,-3.58,;.41,-2.72,;.83,-1.24,;.55,.16,;-.81,.77,;-2.28,.12,;-2.08,-1.26,;-.54,-.59,;-.28,1.3,;-.74,2.41,;5.99,-5.27,;7.18,-4.31,;8.61,-4.87,;8.85,-6.41,;7.63,-7.37,;6.2,-6.8,)| Show InChI InChI=1S/C19H20N2O/c1-2-4-14(5-3-1)16-10-15-11-19(22-18(15)20-12-16)13-21-8-6-17(19)7-9-21/h1-5,10,12,17H,6-9,11,13H2/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Binding affinity to 5-HT3A receptor (unknown origin)				Bioorg Med Chem Lett 27: 5002-5005 (2017) Article DOI: 10.1016/j.bmcl.2017.10.009 BindingDB Entry DOI: 10.7270/Q24Q7XJ3
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM50393243 (CHEMBL2151437) Show SMILES C1c2cccnc2O[C@]11CN2CCC1CC2 |r,wU:8.8,(7.8,-.19,;8.94,.84,;10.46,.68,;11.37,1.92,;10.74,3.32,;9.22,3.48,;8.32,2.25,;6.79,2.09,;6.47,.58,;6.47,-.96,;5.13,-1.72,;3.8,-.96,;3.8,.59,;5.13,1.37,;5.89,.03,;4.39,-.37,)| Show InChI InChI=1S/C13H16N2O/c1-2-10-8-13(16-12(10)14-5-1)9-15-6-3-11(13)4-7-15/h1-2,5,11H,3-4,6-9H2/t13-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in HEK293 cell membranes after 2 hrs by topcount scintillation counting an...				Bioorg Med Chem Lett 27: 5002-5005 (2017) Article DOI: 10.1016/j.bmcl.2017.10.009 BindingDB Entry DOI: 10.7270/Q24Q7XJ3
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50235306 (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,)| Show InChI InChI=1S/C16H19N7O/c1-4-22-5-2-12(1)16(9-22)8-18-15(24-16)21-13-7-14(20-10-19-13)23-6-3-17-11-23/h3,6-7,10-12H,1-2,4-5,8-9H2,(H,18,19,20,21)/t16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Displacement of [125I]alpha-bungarotoxin from rat alpha7 nAChR expressed in HEK293 cell membranes incubated for 2 hrs and measured by gamma counting ...				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 (Rattus norvegicus (Rat))	BDBM50206243 (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,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50206243 (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,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Displacement of [125I]alpha-bungarotoxin from rat alpha7 nAChR expressed in HEK293 cell membranes incubated for 2 hrs and measured by gamma counting ...				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 (Rattus norvegicus (Rat))	BDBM50393243 (CHEMBL2151437) Show SMILES C1c2cccnc2O[C@]11CN2CCC1CC2 |r,wU:8.8,(7.8,-.19,;8.94,.84,;10.46,.68,;11.37,1.92,;10.74,3.32,;9.22,3.48,;8.32,2.25,;6.79,2.09,;6.47,.58,;6.47,-.96,;5.13,-1.72,;3.8,-.96,;3.8,.59,;5.13,1.37,;5.89,.03,;4.39,-.37,)| Show InChI InChI=1S/C13H16N2O/c1-2-10-8-13(16-12(10)14-5-1)9-15-6-3-11(13)4-7-15/h1-2,5,11H,3-4,6-9H2/t13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]alpha-bungarotoxin from rat alpha7 nAChR expressed in HEK293 cell membranes after 2 hrs by topcount scintillation counting anal...				Bioorg Med Chem Lett 27: 5002-5005 (2017) Article DOI: 10.1016/j.bmcl.2017.10.009 BindingDB Entry DOI: 10.7270/Q24Q7XJ3
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM50235306 (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,)| Show InChI InChI=1S/C16H19N7O/c1-4-22-5-2-12(1)16(9-22)8-18-15(24-16)21-13-7-14(20-10-19-13)23-6-3-17-11-23/h3,6-7,10-12H,1-2,4-5,8-9H2,(H,18,19,20,21)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in HEK293 cell membranes incubated for 2 hrs and measured by gamma countin...				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 (Rattus norvegicus (Rat))	BDBM50211195 (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,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-2-3-13-14(8-12)24-16(19-13)20-15-18-9-17(23-15)10-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20)/t17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50164613 ((-)-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	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	92	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/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 (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,)| Show InChI InChI=1S/C19H21N5O/c1-2-4-14(5-3-1)16-6-9-20-17(22-16)23-18-21-12-19(25-18)13-24-10-7-15(19)8-11-24/h1-6,9,15H,7-8,10-13H2,(H,20,21,22,23)/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay				Bioorg Med Chem Lett 27: 1261-1266 (2017) Article DOI: 10.1016/j.bmcl.2017.01.058 BindingDB Entry DOI: 10.7270/Q2FJ2K1D
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50451609 (CHEMBL4204902) Show SMILES Clc1cccc2n3C[C@@]4(CN5CCC4CC5)Oc3nc12 |r,wU:8.17,THB:16:8:11.12:15.14,(20.27,-18.08,;19.86,-19.64,;20.96,-20.73,;20.57,-22.22,;19.09,-22.63,;17.99,-21.54,;16.46,-21.63,;15.26,-22.59,;13.98,-21.77,;14.28,-23.23,;12.84,-22.57,;11.23,-23.26,;11.01,-21.8,;12.56,-21.13,;12.63,-19.41,;13.11,-20.57,;14.37,-20.28,;15.9,-20.19,;17.09,-19.22,;18.38,-20.05,)| Show InChI InChI=1S/C15H16ClN3O/c16-11-2-1-3-12-13(11)17-14-19(12)9-15(20-14)8-18-6-4-10(15)5-7-18/h1-3,10H,4-9H2/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins p...				Bioorg Med Chem Lett 27: 5002-5005 (2017) Article DOI: 10.1016/j.bmcl.2017.10.009 BindingDB Entry DOI: 10.7270/Q24Q7XJ3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50206258 (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,)| Show InChI InChI=1S/C16H19N5O/c1-2-13-14(17-5-9-21(13)6-1)19-15-18-10-16(22-15)11-20-7-3-12(16)4-8-20/h1-2,5-6,9,12H,3-4,7-8,10-11H2,(H,17,18,19)/t16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50451617 (CHEMBL4206339) Show SMILES Clc1ccc2n3C[C@@]4(CN5CCC4CC5)Oc3nc2c1 |r,wU:7.16,THB:15:7:10.11:14.13,(20.93,-19.2,;19.37,-19.62,;18.98,-21.11,;17.49,-21.52,;16.4,-20.43,;14.86,-20.52,;13.67,-21.49,;12.38,-20.66,;12.68,-22.12,;11.24,-21.46,;9.63,-22.15,;9.42,-20.69,;10.97,-20.02,;11.04,-18.3,;11.51,-19.47,;12.77,-19.17,;14.3,-19.09,;15.5,-18.11,;16.78,-18.95,;18.27,-18.54,)| Show InChI InChI=1S/C15H16ClN3O/c16-11-1-2-13-12(7-11)17-14-19(13)9-15(20-14)8-18-5-3-10(15)4-6-18/h1-2,7,10H,3-6,8-9H2/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins p...				Bioorg Med Chem Lett 27: 5002-5005 (2017) Article DOI: 10.1016/j.bmcl.2017.10.009 BindingDB Entry DOI: 10.7270/Q24Q7XJ3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50451616 (CHEMBL4209782) Show SMILES Cc1ccc2nc3O[C@@]4(Cn3c2c1)CN1CCC4CC1 |r,wU:8.7,THB:7:8:15.16:19.18,(21.72,-23.36,;20.57,-22.22,;20.96,-20.73,;19.86,-19.64,;18.38,-20.05,;17.09,-19.22,;15.9,-20.19,;14.36,-20.28,;13.98,-21.76,;15.26,-22.59,;16.46,-21.63,;17.99,-21.54,;19.09,-22.63,;14.28,-23.23,;12.84,-22.56,;11.22,-23.26,;11.01,-21.8,;12.56,-21.13,;12.63,-19.41,;13.11,-20.57,)| Show InChI InChI=1S/C16H19N3O/c1-11-2-3-13-14(8-11)19-10-16(20-15(19)17-13)9-18-6-4-12(16)5-7-18/h2-3,8,12H,4-7,9-10H2,1H3/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins p...				Bioorg Med Chem Lett 27: 5002-5005 (2017) Article DOI: 10.1016/j.bmcl.2017.10.009 BindingDB Entry DOI: 10.7270/Q24Q7XJ3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50451607 (CHEMBL4202588) Show SMILES Cc1cccc2n3C[C@@]4(CN5CCC4CC5)Oc3nc12 |r,wU:8.17,THB:16:8:11.12:15.14,(20.88,-18.07,;20.47,-19.64,;21.57,-20.72,;21.18,-22.21,;19.7,-22.62,;18.6,-21.53,;17.07,-21.62,;15.87,-22.59,;14.59,-21.76,;14.89,-23.22,;13.45,-22.56,;11.84,-23.25,;11.62,-21.8,;13.18,-21.12,;13.24,-19.4,;13.72,-20.57,;14.98,-20.27,;16.51,-20.19,;17.7,-19.21,;18.99,-20.05,)| Show InChI InChI=1S/C16H19N3O/c1-11-3-2-4-13-14(11)17-15-19(13)10-16(20-15)9-18-7-5-12(16)6-8-18/h2-4,12H,5-10H2,1H3/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins p...				Bioorg Med Chem Lett 27: 5002-5005 (2017) Article DOI: 10.1016/j.bmcl.2017.10.009 BindingDB Entry DOI: 10.7270/Q24Q7XJ3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50206256 (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,)| Show InChI InChI=1S/C15H17ClN6O/c16-11-7-18-22-6-3-12(19-13(11)22)20-14-17-8-15(23-14)9-21-4-1-10(15)2-5-21/h3,6-7,10H,1-2,4-5,8-9H2,(H,17,19,20)/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50206241 (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,)| Show InChI InChI=1S/C17H21N5O/c1-12-9-22-6-2-3-14(22)15(19-12)20-16-18-10-17(23-16)11-21-7-4-13(17)5-8-21/h2-3,6,9,13H,4-5,7-8,10-11H2,1H3,(H,18,19,20)/t17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/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 (CHEMBL3950038) Show SMILES C1C2CCCN1CC21CN=C(Nc2nc3ccccc3s2)O1 |t:11,TLB:21:7:0:4.2.3| Show InChI InChI=1S/C16H18N4OS/c1-2-6-13-12(5-1)18-15(22-13)19-14-17-9-16(21-14)10-20-7-3-4-11(16)8-20/h1-2,5-6,11H,3-4,7-10H2,(H,17,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/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 (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,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-15-13(3-1)5-6-16(20-15)21-17-19-11-18(23-17)12-22-9-7-14(18)8-10-22/h1-6,14H,7-12H2,(H,19,20,21)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM25970 (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)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM25942 ((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)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM25957 (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)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.5	n/a	n/a	n/a	n/a	n/a	n/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 (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,)| Show InChI InChI=1S/C16H23N5O/c1-11(2)13-3-6-17-14(19-13)20-15-18-9-16(22-15)10-21-7-4-12(16)5-8-21/h3,6,11-12H,4-5,7-10H2,1-2H3,(H,17,18,19,20)/t16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay				Bioorg Med Chem Lett 27: 1261-1266 (2017) Article DOI: 10.1016/j.bmcl.2017.01.058 BindingDB Entry DOI: 10.7270/Q2FJ2K1D
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50451618 (CHEMBL4218050) Show SMILES Clc1ccc2nc3O[C@@]4(Cn3c2c1)CN1CCC4CC1 |r,wU:8.7,THB:7:8:15.16:19.18,(24.41,-22.86,;23.26,-21.72,;23.65,-20.23,;22.56,-19.15,;21.07,-19.55,;19.78,-18.72,;18.59,-19.69,;17.06,-19.78,;16.67,-21.27,;17.95,-22.09,;19.15,-21.13,;20.68,-21.04,;21.78,-22.13,;16.97,-22.73,;15.53,-22.07,;13.92,-22.76,;13.7,-21.3,;15.25,-20.63,;15.32,-18.91,;15.8,-20.07,)| Show InChI InChI=1S/C15H16ClN3O/c16-11-1-2-12-13(7-11)19-9-15(20-14(19)17-12)8-18-5-3-10(15)4-6-18/h1-2,7,10H,3-6,8-9H2/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins p...				Bioorg Med Chem Lett 27: 5002-5005 (2017) Article DOI: 10.1016/j.bmcl.2017.10.009 BindingDB Entry DOI: 10.7270/Q24Q7XJ3
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM25971 (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)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<9	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM25934 (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)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50451605 (CHEMBL4216282) Show SMILES FC(F)(F)c1cccc2n3C[C@@]4(CN5CCC4CC5)Oc3nc12 |r,wU:11.20,THB:19:11:14.15:18.17,(21.31,-17.57,;22.72,-18.38,;22.72,-16.76,;24.29,-17.96,;22.32,-19.95,;23.42,-21.04,;23.02,-22.53,;21.54,-22.93,;20.44,-21.85,;18.91,-21.94,;17.71,-22.9,;16.43,-22.07,;16.73,-23.54,;15.29,-22.87,;13.68,-23.57,;13.47,-22.11,;15.02,-21.44,;15.08,-19.72,;15.56,-20.88,;16.82,-20.59,;18.35,-20.5,;19.54,-19.53,;20.83,-20.36,)| Show InChI InChI=1S/C16H16F3N3O/c17-16(18,19)11-2-1-3-12-13(11)20-14-22(12)9-15(23-14)8-21-6-4-10(15)5-7-21/h1-3,10H,4-9H2/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins p...				Bioorg Med Chem Lett 27: 5002-5005 (2017) Article DOI: 10.1016/j.bmcl.2017.10.009 BindingDB Entry DOI: 10.7270/Q24Q7XJ3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50451610 (CHEMBL4218598) Show SMILES Clc1cccc2nc3O[C@@]4(Cn3c12)CN1CCC4CC1 |r,wU:9.8,THB:8:9:15.16:19.18,(21.37,-23.69,;21.78,-22.13,;23.26,-21.72,;23.65,-20.23,;22.56,-19.15,;21.07,-19.55,;19.78,-18.72,;18.59,-19.69,;17.06,-19.78,;16.67,-21.27,;17.95,-22.09,;19.15,-21.13,;20.68,-21.04,;16.97,-22.73,;15.53,-22.07,;13.92,-22.76,;13.7,-21.3,;15.25,-20.63,;15.32,-18.91,;15.8,-20.07,)| Show InChI InChI=1S/C15H16ClN3O/c16-11-2-1-3-12-13(11)19-9-15(20-14(19)17-12)8-18-6-4-10(15)5-7-18/h1-3,10H,4-9H2/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins p...				Bioorg Med Chem Lett 27: 5002-5005 (2017) Article DOI: 10.1016/j.bmcl.2017.10.009 BindingDB Entry DOI: 10.7270/Q24Q7XJ3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50451614 (CHEMBL4211315) Show SMILES COc1ccc2n3C[C@@]4(CN5CCC4CC5)Oc3nc2c1 |r,wU:8.17,THB:16:8:11.12:15.14,(24.09,-19.23,;23.67,-20.8,;22.12,-21.22,;21.73,-22.71,;20.25,-23.11,;19.15,-22.03,;17.62,-22.11,;16.42,-23.08,;15.14,-22.25,;15.44,-23.72,;14,-23.05,;12.39,-23.75,;12.17,-22.29,;13.72,-21.62,;13.79,-19.9,;14.27,-21.06,;15.52,-20.77,;17.06,-20.68,;18.25,-19.7,;19.54,-20.54,;21.02,-20.13,)| Show InChI InChI=1S/C16H19N3O2/c1-20-12-2-3-14-13(8-12)17-15-19(14)10-16(21-15)9-18-6-4-11(16)5-7-18/h2-3,8,11H,4-7,9-10H2,1H3/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins p...				Bioorg Med Chem Lett 27: 5002-5005 (2017) Article DOI: 10.1016/j.bmcl.2017.10.009 BindingDB Entry DOI: 10.7270/Q24Q7XJ3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50211200 (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,)| Show InChI InChI=1S/C18H20N4OS/c1-2-4-13(5-3-1)15-10-24-17(20-15)21-16-19-11-18(23-16)12-22-8-6-14(18)7-9-22/h1-5,10,14H,6-9,11-12H2,(H,19,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM25924 (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)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	8.0	30
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))	BDBM50451608 (CHEMBL4207475) Show SMILES Cc1ccc2n3C[C@@]4(CN5CCC4CC5)Oc3nc2c1 |r,wU:7.16,THB:15:7:10.11:14.13,(22.52,-20.3,;20.96,-20.73,;20.57,-22.22,;19.09,-22.63,;17.99,-21.54,;16.46,-21.63,;15.26,-22.59,;13.98,-21.76,;14.28,-23.23,;12.84,-22.56,;11.22,-23.26,;11.01,-21.8,;12.56,-21.13,;12.63,-19.41,;13.11,-20.57,;14.36,-20.28,;15.9,-20.19,;17.09,-19.22,;18.38,-20.05,;19.86,-19.64,)| Show InChI InChI=1S/C16H19N3O/c1-11-2-3-14-13(8-11)17-15-19(14)10-16(20-15)9-18-6-4-12(16)5-7-18/h2-3,8,12H,4-7,9-10H2,1H3/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins p...				Bioorg Med Chem Lett 27: 5002-5005 (2017) Article DOI: 10.1016/j.bmcl.2017.10.009 BindingDB Entry DOI: 10.7270/Q24Q7XJ3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50211198 (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,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-3-2-4-13-14(12)19-16(24-13)20-15-18-9-17(23-15)10-21-7-5-11(17)6-8-21/h2-4,11H,5-10H2,1H3,(H,18,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/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 ((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	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/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 (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,)| Show InChI InChI=1S/C14H18N4O/c1-2-6-15-12(3-1)17-13-16-9-14(19-13)10-18-7-4-11(14)5-8-18/h1-3,6,11H,4-5,7-10H2,(H,15,16,17)/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay				Bioorg Med Chem Lett 27: 1261-1266 (2017) Article DOI: 10.1016/j.bmcl.2017.01.058 BindingDB Entry DOI: 10.7270/Q2FJ2K1D
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50451612 (CHEMBL4215131) Show SMILES C1n2c(O[C@]11CN3CCC1CC3)nc1ccccc21 |r,wU:4.3,THB:3:4:7.8:11.10,(19.66,-17.13,;20.86,-16.16,;20.3,-14.73,;18.76,-14.82,;18.37,-16.3,;18.67,-17.77,;17.24,-17.1,;15.62,-17.79,;15.41,-16.34,;16.96,-15.67,;17.03,-13.95,;17.5,-15.11,;21.49,-13.75,;22.78,-14.59,;24.26,-14.18,;25.36,-15.27,;24.97,-16.76,;23.48,-17.16,;22.39,-16.08,)| Show InChI InChI=1S/C15H17N3O/c1-2-4-13-12(3-1)16-14-18(13)10-15(19-14)9-17-7-5-11(15)6-8-17/h1-4,11H,5-10H2/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins p...				Bioorg Med Chem Lett 27: 5002-5005 (2017) Article DOI: 10.1016/j.bmcl.2017.10.009 BindingDB Entry DOI: 10.7270/Q24Q7XJ3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50211215 (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,)| Show InChI InChI=1S/C14H18N4O/c1-2-6-15-12(3-1)17-13-16-9-14(19-13)10-18-7-4-11(14)5-8-18/h1-3,6,11H,4-5,7-10H2,(H,15,16,17)/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50211212 (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,)| Show InChI InChI=1S/C14H18N4O/c1-2-6-15-12(3-1)17-13-16-9-14(19-13)10-18-7-4-11(14)5-8-18/h1-3,6,11H,4-5,7-10H2,(H,15,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50451615 (CHEMBL4203125) Show SMILES FC(F)(F)c1ccc2nc3O[C@@]4(Cn3c2c1)CN1CCC4CC1 |r,wU:11.10,THB:10:11:18.19:22.21,(23.72,-22.53,;22.33,-23.35,;23.73,-24.15,;21.92,-24.92,;21.18,-22.21,;21.57,-20.72,;20.47,-19.64,;18.99,-20.05,;17.7,-19.21,;16.51,-20.19,;14.98,-20.27,;14.59,-21.76,;15.87,-22.59,;17.07,-21.62,;18.6,-21.53,;19.7,-22.62,;14.89,-23.22,;13.45,-22.56,;11.84,-23.25,;11.62,-21.8,;13.17,-21.12,;13.24,-19.4,;13.72,-20.57,)| Show InChI InChI=1S/C16H16F3N3O/c17-16(18,19)11-1-2-12-13(7-11)22-9-15(23-14(22)20-12)8-21-5-3-10(15)4-6-21/h1-2,7,10H,3-6,8-9H2/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins p...				Bioorg Med Chem Lett 27: 5002-5005 (2017) Article DOI: 10.1016/j.bmcl.2017.10.009 BindingDB Entry DOI: 10.7270/Q24Q7XJ3
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM25964 ((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)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM25920 (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)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	8.0	30
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))	BDBM25922 (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)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	8.0	30
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))	BDBM50211202 (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,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-2-3-14-13(8-12)19-16(24-14)20-15-18-9-17(23-15)10-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM25972 (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)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/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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