Compile Data Set for Download or QSAR

Found 777 hits with Last Name = 'tan' and Initial = 'cm'   

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
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM13543 (3,4,5-Trimethoxy-N-(8-oxo-8-(2-(1,2,3,4-tetrahydro...) Show SMILES COc1cc(cc(OC)c1OC)C(=O)NCCCCCCCC(=O)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C31H40N4O5/c1-38-26-19-21(20-27(39-2)30(26)40-3)31(37)32-18-12-6-4-5-7-17-28(36)34-35-29-22-13-8-10-15-24(22)33-25-16-11-9-14-23(25)29/h8,10,13,15,19-20H,4-7,9,11-12,14,16-18H2,1-3H3,(H,32,37)(H,33,35)(H,34,36)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.23	n/a	3.25	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changed at 412 nm and was monitored with spectr...				J Med Chem 49: 7540-4 (2006) Article DOI: 10.1021/jm060742o BindingDB Entry DOI: 10.7270/Q21Z42NF
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50244756 (2-(2,3,5,6-Tetrafluoropyridin-4-yl)-1,2-benzisothi...) Show SMILES Fc1nc(F)c(F)c(N2C(=O)c3ccccc3S2(=O)=O)c1F Show InChI InChI=1S/C12H4F4N2O3S/c13-7-9(8(14)11(16)17-10(7)15)18-12(19)5-3-1-2-4-6(5)22(18,20)21/h1-4H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Leipzig Curated by ChEMBL					Assay Description Inhibition of human leukocyte elastase				Bioorg Med Chem 16: 8127-35 (2008) Article DOI: 10.1016/j.bmc.2008.07.049 BindingDB Entry DOI: 10.7270/Q26M36NT
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM234353 (2,3,8,9,10,11-Hexahydro-benzothieno[3,2-e]imidazo[...) Show SMILES C1CN2C=Nc3sc4CCCCc4c3C2=N1 |c:3,17| Show InChI InChI=1S/C12H13N3S/c1-2-4-9-8(3-1)10-11-13-5-6-15(11)7-14-12(10)16-9/h7H,1-6H2	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.32E+3	-33.6	1.75E+3	n/a	n/a	n/a	n/a	7.3	25
University of Bonn					Assay Description Cholinesterase inhibition was assayed spectrophotometrically at 412 nm at 25°C [Pietsch et al., J. Med. Chem., 48:8270-8288; Ellman et al., Bioch...				J Enzyme Inhib Med Chem 26: 350-8 (2011) Article DOI: 10.3109/14756366.2010.504674 BindingDB Entry DOI: 10.7270/Q2959GF5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM234356 (10-Benzyl-3,4,9,10,11,12-hexahydro-2H-pyrido[4R...) Show SMILES C(N1CCc2c(C1)sc1N=CN3CCCN=C3c21)c1ccccc1 |c:10,16| Show InChI InChI=1S/C19H20N4S/c1-2-5-14(6-3-1)11-22-10-7-15-16(12-22)24-19-17(15)18-20-8-4-9-23(18)13-21-19/h1-3,5-6,13H,4,7-12H2	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.50E+3	-33.2	1.73E+3	n/a	n/a	n/a	n/a	7.3	25
University of Bonn					Assay Description Cholinesterase inhibition was assayed spectrophotometrically at 412 nm at 25°C [Pietsch et al., J. Med. Chem., 48:8270-8288; Ellman et al., Bioch...				J Enzyme Inhib Med Chem 26: 350-8 (2011) Article DOI: 10.3109/14756366.2010.504674 BindingDB Entry DOI: 10.7270/Q2959GF5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM234351 (8-Benzyl-2,3,6,7,8,9-hexahydro-imidazo[1,2-a]pyrid...) Show SMILES O=C1N2CCN=C2Nc2sc3CN(Cc4ccccc4)CCc3c12 |c:5| Show InChI InChI=1S/C18H18N4OS/c23-17-15-13-6-8-21(10-12-4-2-1-3-5-12)11-14(13)24-16(15)20-18-19-7-9-22(17)18/h1-5H,6-11H2,(H,19,20)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.55E+3	-33.2	1.35E+3	n/a	n/a	n/a	n/a	7.3	25
University of Bonn					Assay Description Cholinesterase inhibition was assayed spectrophotometrically at 412 nm at 25°C [Pietsch et al., J. Med. Chem., 48:8270-8288; Ellman et al., Bioch...				J Enzyme Inhib Med Chem 26: 350-8 (2011) Article DOI: 10.3109/14756366.2010.504674 BindingDB Entry DOI: 10.7270/Q2959GF5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM234354 (3,4,9,10,11,12-Hexahydro-2H-benzothieno[3,2-e]pyri...) Show SMILES C1CCc2c(C1)sc1N=CN3CCCN=C3c21 |c:9,15| Show InChI InChI=1S/C13H15N3S/c1-2-5-10-9(4-1)11-12-14-6-3-7-16(12)8-15-13(11)17-10/h8H,1-7H2	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.92E+3	-32.6	2.26E+3	n/a	n/a	n/a	n/a	7.3	25
University of Bonn					Assay Description Cholinesterase inhibition was assayed spectrophotometrically at 412 nm at 25°C [Pietsch et al., J. Med. Chem., 48:8270-8288; Ellman et al., Bioch...				J Enzyme Inhib Med Chem 26: 350-8 (2011) Article DOI: 10.3109/14756366.2010.504674 BindingDB Entry DOI: 10.7270/Q2959GF5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM234352 (9-Benzyl-2,3,4,7,8,9,10,12-octahydro-6H-pyrido[4&#...) Show SMILES O=C1N2CCCN=C2Nc2sc3CN(Cc4ccccc4)CCc3c12 |c:6| Show InChI InChI=1S/C19H20N4OS/c24-18-16-14-7-10-22(11-13-5-2-1-3-6-13)12-15(14)25-17(16)21-19-20-8-4-9-23(18)19/h1-3,5-6H,4,7-12H2,(H,20,21)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.07E+3	-32.4	1.51E+3	n/a	n/a	n/a	n/a	7.3	25
University of Bonn					Assay Description Cholinesterase inhibition was assayed spectrophotometrically at 412 nm at 25°C [Pietsch et al., J. Med. Chem., 48:8270-8288; Ellman et al., Bioch...				J Enzyme Inhib Med Chem 26: 350-8 (2011) Article DOI: 10.3109/14756366.2010.504674 BindingDB Entry DOI: 10.7270/Q2959GF5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM234355 (9-Benzyl-2,3,8,9,10,11-hexahydro-imidazo[1,2-c]pyr...) Show SMILES C(N1CCc2c(C1)sc1N=CN3CCN=C3c21)c1ccccc1 |c:10,15| Show InChI InChI=1S/C18H18N4S/c1-2-4-13(5-3-1)10-21-8-6-14-15(11-21)23-18-16(14)17-19-7-9-22(17)12-20-18/h1-5,12H,6-11H2	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.36E+3	-32.1	3.09E+3	n/a	n/a	n/a	n/a	7.3	25
University of Bonn					Assay Description Cholinesterase inhibition was assayed spectrophotometrically at 412 nm at 25°C [Pietsch et al., J. Med. Chem., 48:8270-8288; Ellman et al., Bioch...				J Enzyme Inhib Med Chem 26: 350-8 (2011) Article DOI: 10.3109/14756366.2010.504674 BindingDB Entry DOI: 10.7270/Q2959GF5
					More data for this Ligand-Target Pair
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM518926 (N-cyclohexyl-N-ethyl-3-(2-(trans-4-ethylcyclohexyl...) Show SMILES CC[C@H]1CC[C@@H](CC1)c1nc2ccc(cc2n1CCC(=O)N(CC)C1CCCCC1)-c1ccccc1 |r,wU:2.1,wD:5.8,(-7.98,-5.3,;-7.21,-3.97,;-5.67,-3.97,;-4.9,-2.64,;-3.36,-2.64,;-2.59,-3.97,;-3.36,-5.3,;-4.9,-5.3,;-1.05,-3.97,;-.15,-5.22,;1.32,-4.74,;2.65,-5.51,;3.98,-4.74,;3.98,-3.2,;2.65,-2.43,;1.32,-3.2,;-.15,-2.72,;-.55,-1.24,;-2.04,-.84,;-2.43,.65,;-1.34,1.74,;-3.92,1.05,;-5.01,-.04,;-6.5,.36,;-4.32,2.54,;-3.23,3.62,;-3.63,5.11,;-5.12,5.51,;-6.21,4.42,;-5.81,2.93,;5.32,-2.43,;6.65,-3.2,;7.98,-2.43,;7.98,-.89,;6.65,-.12,;5.32,-.89,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2XK8JQX
					More data for this Ligand-Target Pair
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM519420 ((4S,5R)-5-[3-chloro-5- (trifluoromethyl)phenyl]- 4...) Show SMILES C[C@H]1[C@H](OC(=O)N1C(=O)CCc1cccc2ccccc12)c1cc(Cl)cc(c1)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ST7T0M
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM13549 (3-(3,4,5-Trimethoxyphenyl)-N-(5-oxo-5-(2-(1,2,3,4-...) Show SMILES COc1cc(CCC(=O)NCCCCC(=O)NNc2c3CCCCc3nc3ccccc23)cc(OC)c1OC Show InChI InChI=1S/C30H38N4O5/c1-37-25-18-20(19-26(38-2)30(25)39-3)15-16-27(35)31-17-9-8-14-28(36)33-34-29-21-10-4-6-12-23(21)32-24-13-7-5-11-22(24)29/h4,6,10,12,18-19H,5,7-9,11,13-17H2,1-3H3,(H,31,35)(H,32,34)(H,33,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.139	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changed at 412 nm and was monitored with spectr...				J Med Chem 49: 7540-4 (2006) Article DOI: 10.1021/jm060742o BindingDB Entry DOI: 10.7270/Q21Z42NF
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM13550 (3-(3,4,5-Trimethoxyphenyl)-N-(6-oxo-6-(2-(1,2,3,4-...) Show SMILES COc1cc(CCC(=O)NCCCCCC(=O)NNc2c3CCCCc3nc3ccccc23)cc(OC)c1OC Show InChI InChI=1S/C31H40N4O5/c1-38-26-19-21(20-27(39-2)31(26)40-3)16-17-28(36)32-18-10-4-5-15-29(37)34-35-30-22-11-6-8-13-24(22)33-25-14-9-7-12-23(25)30/h6,8,11,13,19-20H,4-5,7,9-10,12,14-18H2,1-3H3,(H,32,36)(H,33,35)(H,34,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.141	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changed at 412 nm and was monitored with spectr...				J Med Chem 49: 7540-4 (2006) Article DOI: 10.1021/jm060742o BindingDB Entry DOI: 10.7270/Q21Z42NF
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM13548 (3-(3,4,5-Trimethoxyphenyl)-N-(4-oxo-4-(2-(1,2,3,4-...) Show SMILES COc1cc(CCC(=O)NCCCC(=O)NNc2c3CCCCc3nc3ccccc23)cc(OC)c1OC Show InChI InChI=1S/C29H36N4O5/c1-36-24-17-19(18-25(37-2)29(24)38-3)14-15-26(34)30-16-8-13-27(35)32-33-28-20-9-4-6-11-22(20)31-23-12-7-5-10-21(23)28/h4,6,9,11,17-18H,5,7-8,10,12-16H2,1-3H3,(H,30,34)(H,31,33)(H,32,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.226	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changed at 412 nm and was monitored with spectr...				J Med Chem 49: 7540-4 (2006) Article DOI: 10.1021/jm060742o BindingDB Entry DOI: 10.7270/Q21Z42NF
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM13543 (3,4,5-Trimethoxy-N-(8-oxo-8-(2-(1,2,3,4-tetrahydro...) Show SMILES COc1cc(cc(OC)c1OC)C(=O)NCCCCCCCC(=O)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C31H40N4O5/c1-38-26-19-21(20-27(39-2)30(26)40-3)31(37)32-18-12-6-4-5-7-17-28(36)34-35-29-22-13-8-10-15-24(22)33-25-16-11-9-14-23(25)29/h8,10,13,15,19-20H,4-7,9,11-12,14,16-18H2,1-3H3,(H,32,37)(H,33,35)(H,34,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.293	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changed at 412 nm and was monitored with spectr...				J Med Chem 49: 7540-4 (2006) Article DOI: 10.1021/jm060742o BindingDB Entry DOI: 10.7270/Q21Z42NF
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50082445 (CHEMBL3422978) Show SMILES FC(F)(F)c1cnc2c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)ccnc2c1 |(-5.09,-.93,;-4.02,-1.54,;-4.02,-2.78,;-5.09,-2.16,;-2.69,-.77,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.34,3.08,;2.67,3.85,;2.68,5.4,;4.17,5.57,;4.56,7.06,;3.46,8.16,;3.81,6.67,;2.27,6.67,;1.98,7.74,;1.58,6.27,;3.9,9.61,;5.41,9.96,;5.86,11.44,;4.8,12.56,;5.26,14.04,;6.76,14.39,;7.21,15.87,;8.71,16.22,;9.76,15.09,;10.96,15.37,;9.31,13.62,;7.81,13.27,;7.37,11.8,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,)| Show InChI InChI=1S/C26H26F3N5O3/c27-26(28,29)17-11-19-22(31-12-17)16(4-10-30-19)3-5-25-8-6-24(7-9-25,15-37-25)32-13-18-1-2-20-23(33-18)34-21(35)14-36-20/h1-2,4,10-12,32H,3,5-9,13-15H2,(H,33,34,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.390	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of MK499 binding to human ERG				Bioorg Med Chem Lett 25: 2409-15 (2015) Article DOI: 10.1016/j.bmcl.2015.04.002 BindingDB Entry DOI: 10.7270/Q2CN75MC
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM13542 (3,4,5-Trimethoxy-N-(7-oxo-7-(2-(1,2,3,4-tetrahydro...) Show SMILES COc1cc(cc(OC)c1OC)C(=O)NCCCCCCC(=O)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C30H38N4O5/c1-37-25-18-20(19-26(38-2)29(25)39-3)30(36)31-17-11-5-4-6-16-27(35)33-34-28-21-12-7-9-14-23(21)32-24-15-10-8-13-22(24)28/h7,9,12,14,18-19H,4-6,8,10-11,13,15-17H2,1-3H3,(H,31,36)(H,32,34)(H,33,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.523	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changed at 412 nm and was monitored with spectr...				J Med Chem 49: 7540-4 (2006) Article DOI: 10.1021/jm060742o BindingDB Entry DOI: 10.7270/Q21Z42NF
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50082380 (CHEMBL3422952) Show SMILES COc1nc2c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c(F)cnc2cc1F |(-4.02,2.78,;-4.02,1.54,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.34,3.08,;2.67,3.85,;2.68,5.4,;4.17,5.57,;4.56,7.06,;3.46,8.16,;3.81,6.67,;2.27,6.67,;1.98,7.74,;1.58,6.27,;3.9,9.61,;5.41,9.96,;5.86,11.44,;4.8,12.56,;5.26,14.04,;6.76,14.39,;7.21,15.87,;8.71,16.22,;9.76,15.09,;10.96,15.37,;9.31,13.62,;7.81,13.27,;7.37,11.8,;2.67,.77,;3.74,1.39,;2.67,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.69,-.77,;-3.75,-1.39,)| Show InChI InChI=1S/C26H27F2N5O4/c1-35-24-17(27)10-19-22(33-24)16(18(28)12-29-19)4-5-26-8-6-25(7-9-26,14-37-26)30-11-15-2-3-20-23(31-15)32-21(34)13-36-20/h2-3,10,12,30H,4-9,11,13-14H2,1H3,(H,31,32,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.730	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of MK499 binding to human ERG				Bioorg Med Chem Lett 25: 2409-15 (2015) Article DOI: 10.1016/j.bmcl.2015.04.002 BindingDB Entry DOI: 10.7270/Q2CN75MC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50082429 (CHEMBL3422970) Show SMILES Cc1nc2c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)ccnc2cc1C#N |(-3.75,1.39,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.34,3.08,;2.67,3.85,;2.68,5.4,;4.17,5.57,;4.56,7.06,;3.46,8.16,;3.81,6.67,;2.27,6.67,;1.98,7.74,;1.58,6.27,;3.9,9.61,;5.41,9.96,;5.86,11.44,;4.8,12.56,;5.26,14.04,;6.76,14.39,;7.21,15.87,;8.71,16.22,;9.76,15.09,;10.96,15.37,;9.31,13.62,;7.81,13.27,;7.37,11.8,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.69,-.77,;-4.02,-1.54,;-5.09,-2.16,)| Show InChI InChI=1S/C27H28N6O3/c1-17-19(13-28)12-21-24(31-17)18(5-11-29-21)4-6-27-9-7-26(8-10-27,16-36-27)30-14-20-2-3-22-25(32-20)33-23(34)15-35-22/h2-3,5,11-12,30H,4,6-10,14-16H2,1H3,(H,32,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.870	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of MK499 binding to human ERG				Bioorg Med Chem Lett 25: 2409-15 (2015) Article DOI: 10.1016/j.bmcl.2015.04.002 BindingDB Entry DOI: 10.7270/Q2CN75MC
					More data for this Ligand-Target Pair
Solute carrier family 5 member 4 (Homo sapiens (Human))	BDBM50342885 ((1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxybenzyl)phe...) Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1 |r| Show InChI InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.877	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr				J Med Chem 54: 2952-60 (2011) Article DOI: 10.1021/jm200049r BindingDB Entry DOI: 10.7270/Q2NZ880H
					More data for this Ligand-Target Pair
Solute carrier family 5 member 4 (Homo sapiens (Human))	BDBM50342887 ((1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-methoxybenzyl)ph...) Show SMILES COc1ccc(Cc2cc(ccc2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1 |r| Show InChI InChI=1S/C21H23ClO7/c1-27-15-5-2-12(3-6-15)8-13-9-14(4-7-16(13)22)21-19(26)17(24)18(25)20(10-23,29-21)11-28-21/h2-7,9,17-19,23-26H,8,10-11H2,1H3/t17-,18-,19+,20-,21-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.882	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr				J Med Chem 54: 2952-60 (2011) Article DOI: 10.1021/jm200049r BindingDB Entry DOI: 10.7270/Q2NZ880H
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50082385 (CHEMBL3422959) Show SMILES Fc1cnc2cc(cnc2c1CCC12CCC(CC1)(CO2)NCc1ccc2OCC(=O)Nc2n1)C(F)(F)F Show InChI InChI=1S/C26H25F4N5O3/c27-18-12-31-19-9-15(26(28,29)30)10-32-22(19)17(18)3-4-25-7-5-24(6-8-25,14-38-25)33-11-16-1-2-20-23(34-16)35-21(36)13-37-20/h1-2,9-10,12,33H,3-8,11,13-14H2,(H,34,35,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.890	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of MK499 binding to human ERG				Bioorg Med Chem Lett 25: 2409-15 (2015) Article DOI: 10.1016/j.bmcl.2015.04.002 BindingDB Entry DOI: 10.7270/Q2CN75MC
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM13541 (3,4,5-Trimethoxy-N-(6-oxo-6-(2-(1,2,3,4-tetrahydro...) Show SMILES COc1cc(cc(OC)c1OC)C(=O)NCCCCCC(=O)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C29H36N4O5/c1-36-24-17-19(18-25(37-2)28(24)38-3)29(35)30-16-10-4-5-15-26(34)32-33-27-20-11-6-8-13-22(20)31-23-14-9-7-12-21(23)27/h6,8,11,13,17-18H,4-5,7,9-10,12,14-16H2,1-3H3,(H,30,35)(H,31,33)(H,32,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.969	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changed at 412 nm and was monitored with spectr...				J Med Chem 49: 7540-4 (2006) Article DOI: 10.1021/jm060742o BindingDB Entry DOI: 10.7270/Q21Z42NF
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50082440 (CHEMBL3422977) Show SMILES FC(F)(F)c1ccc2nccc(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c2n1 |(-5.09,.93,;-4.02,1.54,;-4.02,2.78,;-5.09,2.16,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;1.34,3.08,;2.67,3.85,;2.68,5.4,;4.17,5.57,;4.56,7.06,;3.46,8.16,;3.81,6.67,;2.27,6.67,;1.98,7.74,;1.58,6.27,;3.9,9.61,;5.41,9.96,;5.86,11.44,;4.8,12.56,;5.26,14.04,;6.76,14.39,;7.21,15.87,;8.71,16.22,;9.76,15.09,;10.96,15.37,;9.31,13.62,;7.81,13.27,;7.37,11.8,;,.77,;-1.33,1.54,)| Show InChI InChI=1S/C26H26F3N5O3/c27-26(28,29)20-4-2-18-22(33-20)16(6-12-30-18)5-7-25-10-8-24(9-11-25,15-37-25)31-13-17-1-3-19-23(32-17)34-21(35)14-36-19/h1-4,6,12,31H,5,7-11,13-15H2,(H,32,34,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.990	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of MK499 binding to human ERG				Bioorg Med Chem Lett 25: 2409-15 (2015) Article DOI: 10.1016/j.bmcl.2015.04.002 BindingDB Entry DOI: 10.7270/Q2CN75MC
					More data for this Ligand-Target Pair
Sodium/glucose cotransporter 2 (Homo sapiens (Human))	BDBM50308469 ((2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-methoxybenzyl)ph...) Show SMILES COc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C20H23ClO6/c1-26-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)21)20-19(25)18(24)17(23)16(10-22)27-20/h2-7,9,16-20,22-25H,8,10H2,1H3/t16-,17-,18+,19-,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research& Development Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs				Bioorg Med Chem Lett 20: 1569-72 (2010) Article DOI: 10.1016/j.bmcl.2010.01.075 BindingDB Entry DOI: 10.7270/Q2DF6RBP
					More data for this Ligand-Target Pair
Solute carrier family 5 member 4 (Homo sapiens (Human))	BDBM50342889 ((1S,2S,3S,4R,5S)-1-(Hydroxymethyl)-5-[3-(4-methoxy...) Show SMILES COc1ccc(Cc2cc(ccc2C)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1 |r| Show InChI InChI=1S/C22H26O7/c1-13-3-6-16(10-15(13)9-14-4-7-17(27-2)8-5-14)22-20(26)18(24)19(25)21(11-23,29-22)12-28-22/h3-8,10,18-20,23-26H,9,11-12H2,1-2H3/t18-,19-,20+,21-,22-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.07	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr				J Med Chem 54: 2952-60 (2011) Article DOI: 10.1021/jm200049r BindingDB Entry DOI: 10.7270/Q2NZ880H
					More data for this Ligand-Target Pair
Solute carrier family 5 member 4 (Homo sapiens (Human))	BDBM50342888 ((1S,2S,3S,4R,5S)-5-[3-(4-Ethoxybenzyl)-4-methylphe...) Show SMILES CCOc1ccc(Cc2cc(ccc2C)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1 |r| Show InChI InChI=1S/C23H28O7/c1-3-28-18-8-5-15(6-9-18)10-16-11-17(7-4-14(16)2)23-21(27)19(25)20(26)22(12-24,30-23)13-29-23/h4-9,11,19-21,24-27H,3,10,12-13H2,1-2H3/t19-,20-,21+,22-,23-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.11	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr				J Med Chem 54: 2952-60 (2011) Article DOI: 10.1021/jm200049r BindingDB Entry DOI: 10.7270/Q2NZ880H
					More data for this Ligand-Target Pair
Sodium/glucose cotransporter 2 (Rattus norvegicus)	BDBM50342885 ((1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxybenzyl)phe...) Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1 |r| Show InChI InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.15	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of rat SGLT2				J Med Chem 54: 2952-60 (2011) Article DOI: 10.1021/jm200049r BindingDB Entry DOI: 10.7270/Q2NZ880H
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50082382 (CHEMBL3422954) Show SMILES CCOc1cc(C)c2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c2n1 |(-5.09,3.71,;-4.02,3.09,;-4.02,1.54,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;-1.33,-2.77,;,-.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;3.74,1.39,;1.33,1.54,;1.34,3.08,;2.67,3.85,;2.68,5.4,;4.17,5.57,;4.56,7.06,;3.46,8.16,;3.81,6.67,;2.27,6.67,;1.98,7.74,;1.58,6.27,;3.9,9.61,;5.41,9.96,;5.86,11.44,;4.8,12.56,;5.26,14.05,;6.76,14.39,;7.21,15.87,;8.71,16.22,;9.76,15.09,;10.96,15.37,;9.31,13.62,;7.81,13.27,;7.37,11.8,;,.77,;-1.33,1.54,)| Show InChI InChI=1S/C28H32FN5O4/c1-3-36-23-12-17(2)24-25(34-23)19(20(29)14-30-24)6-7-28-10-8-27(9-11-28,16-38-28)31-13-18-4-5-21-26(32-18)33-22(35)15-37-21/h4-5,12,14,31H,3,6-11,13,15-16H2,1-2H3,(H,32,33,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of MK499 binding to human ERG				Bioorg Med Chem Lett 25: 2409-15 (2015) Article DOI: 10.1016/j.bmcl.2015.04.002 BindingDB Entry DOI: 10.7270/Q2CN75MC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50082435 (CHEMBL3422976) Show SMILES CN(C)c1nc2c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)ccnc2cc1F |(-4.02,2.78,;-4.02,1.54,;-5.09,.93,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.34,3.08,;2.67,3.85,;2.68,5.4,;4.17,5.57,;4.56,7.06,;3.46,8.16,;3.81,6.67,;2.27,6.67,;1.98,7.74,;1.58,6.27,;3.9,9.61,;5.41,9.96,;5.86,11.44,;4.8,12.56,;5.26,14.04,;6.76,14.39,;7.21,15.87,;8.71,16.22,;9.76,15.09,;10.96,15.37,;9.31,13.62,;7.81,13.27,;7.37,11.8,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.69,-.77,;-3.75,-1.39,)| Show InChI InChI=1S/C27H31FN6O3/c1-34(2)25-19(28)13-20-23(33-25)17(6-12-29-20)5-7-27-10-8-26(9-11-27,16-37-27)30-14-18-3-4-21-24(31-18)32-22(35)15-36-21/h3-4,6,12-13,30H,5,7-11,14-16H2,1-2H3,(H,31,32,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of MK499 binding to human ERG				Bioorg Med Chem Lett 25: 2409-15 (2015) Article DOI: 10.1016/j.bmcl.2015.04.002 BindingDB Entry DOI: 10.7270/Q2CN75MC
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM13544 (3,4,5-Trimethoxy-N-(9-oxo-9-(2-(1,2,3,4-tetrahydro...) Show SMILES COc1cc(cc(OC)c1OC)C(=O)NCCCCCCCCC(=O)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C32H42N4O5/c1-39-27-20-22(21-28(40-2)31(27)41-3)32(38)33-19-13-7-5-4-6-8-18-29(37)35-36-30-23-14-9-11-16-25(23)34-26-17-12-10-15-24(26)30/h9,11,14,16,20-21H,4-8,10,12-13,15,17-19H2,1-3H3,(H,33,38)(H,34,36)(H,35,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.38	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changed at 412 nm and was monitored with spectr...				J Med Chem 49: 7540-4 (2006) Article DOI: 10.1021/jm060742o BindingDB Entry DOI: 10.7270/Q21Z42NF
					More data for this Ligand-Target Pair
Sodium/glucose cotransporter 2 (Homo sapiens (Human))	BDBM20880 ((2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)me...) Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 Show InChI InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research& Development Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs				Bioorg Med Chem Lett 20: 1569-72 (2010) Article DOI: 10.1016/j.bmcl.2010.01.075 BindingDB Entry DOI: 10.7270/Q2DF6RBP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50082390 (CHEMBL3422964) Show SMILES COc1cc2nccc(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c2nc1OC |(-4.02,-2.78,;-4.02,-1.54,;-2.69,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;1.34,3.08,;2.67,3.85,;2.68,5.4,;4.17,5.57,;4.56,7.06,;3.46,8.16,;3.81,6.67,;2.27,6.67,;1.98,7.74,;1.58,6.27,;3.9,9.61,;5.41,9.96,;5.86,11.44,;4.8,12.56,;5.26,14.04,;6.76,14.39,;7.21,15.87,;8.71,16.22,;9.76,15.09,;10.96,15.37,;9.31,13.62,;7.81,13.27,;7.37,11.8,;,.77,;-1.33,1.54,;-2.69,.77,;-4.02,1.54,;-4.02,2.78,)| Show InChI InChI=1S/C27H31N5O5/c1-34-21-13-19-23(32-25(21)35-2)17(6-12-28-19)5-7-27-10-8-26(9-11-27,16-37-27)29-14-18-3-4-20-24(30-18)31-22(33)15-36-20/h3-4,6,12-13,29H,5,7-11,14-16H2,1-2H3,(H,30,31,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of MK499 binding to human ERG				Bioorg Med Chem Lett 25: 2409-15 (2015) Article DOI: 10.1016/j.bmcl.2015.04.002 BindingDB Entry DOI: 10.7270/Q2CN75MC
					More data for this Ligand-Target Pair
Sodium/glucose cotransporter 2 (Homo sapiens (Human))	BDBM50313364 ((2S,3R,4R,5S,6R)-2-(3-(4-ethylbenzyl)-4-methylphen...) Show SMILES CCc1ccc(Cc2cc(ccc2C)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C22H28O5/c1-3-14-5-7-15(8-6-14)10-17-11-16(9-4-13(17)2)22-21(26)20(25)19(24)18(12-23)27-22/h4-9,11,18-26H,3,10,12H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research& Development Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs				Bioorg Med Chem Lett 20: 1569-72 (2010) Article DOI: 10.1016/j.bmcl.2010.01.075 BindingDB Entry DOI: 10.7270/Q2DF6RBP
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50082394 (CHEMBL3422966) Show SMILES COc1nc2c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)ccnc2cc1C#N |(-4.02,2.78,;-4.02,1.54,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.34,3.08,;2.67,3.85,;2.68,5.4,;4.17,5.57,;4.56,7.06,;3.46,8.16,;3.81,6.67,;2.27,6.67,;1.98,7.74,;1.58,6.27,;3.9,9.61,;5.41,9.96,;5.86,11.44,;4.8,12.56,;5.26,14.04,;6.76,14.39,;7.21,15.87,;8.71,16.22,;9.76,15.09,;10.96,15.37,;9.31,13.62,;7.81,13.27,;7.37,11.8,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.69,-.77,;-4.02,-1.54,;-5.09,-2.16,)| Show InChI InChI=1S/C27H28N6O4/c1-35-25-18(13-28)12-20-23(33-25)17(5-11-29-20)4-6-27-9-7-26(8-10-27,16-37-27)30-14-19-2-3-21-24(31-19)32-22(34)15-36-21/h2-3,5,11-12,30H,4,6-10,14-16H2,1H3,(H,31,32,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of MK499 binding to human ERG				Bioorg Med Chem Lett 25: 2409-15 (2015) Article DOI: 10.1016/j.bmcl.2015.04.002 BindingDB Entry DOI: 10.7270/Q2CN75MC
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM13540 (3,4,5-Trimethoxy-N-(5-oxo-5-(2-(1,2,3,4-tetrahydro...) Show SMILES COc1cc(cc(OC)c1OC)C(=O)NCCCCC(=O)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C28H34N4O5/c1-35-23-16-18(17-24(36-2)27(23)37-3)28(34)29-15-9-8-14-25(33)31-32-26-19-10-4-6-12-21(19)30-22-13-7-5-11-20(22)26/h4,6,10,12,16-17H,5,7-9,11,13-15H2,1-3H3,(H,29,34)(H,30,32)(H,31,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.68	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changed at 412 nm and was monitored with spectr...				J Med Chem 49: 7540-4 (2006) Article DOI: 10.1021/jm060742o BindingDB Entry DOI: 10.7270/Q21Z42NF
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM13536 (3,4,5-trimethoxy-N'-(1,2,3,4-tetrahydroacridin-9-y...) Show SMILES COc1cc(cc(OC)c1OC)C(=O)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C23H25N3O4/c1-28-19-12-14(13-20(29-2)22(19)30-3)23(27)26-25-21-15-8-4-6-10-17(15)24-18-11-7-5-9-16(18)21/h4,6,8,10,12-13H,5,7,9,11H2,1-3H3,(H,24,25)(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changed at 412 nm and was monitored with spectr...				J Med Chem 49: 7540-4 (2006) Article DOI: 10.1021/jm060742o BindingDB Entry DOI: 10.7270/Q21Z42NF
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50082383 (CHEMBL3422957) Show SMILES COc1nc2c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c(F)cnc2cc1C(F)(F)F |(-4.02,2.78,;-4.02,1.54,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.34,3.08,;2.67,3.85,;2.68,5.4,;4.17,5.57,;4.56,7.06,;3.46,8.16,;3.81,6.67,;2.27,6.67,;1.98,7.74,;1.58,6.27,;3.9,9.61,;5.41,9.96,;5.86,11.44,;4.8,12.56,;5.26,14.04,;6.76,14.39,;7.21,15.87,;8.71,16.22,;9.76,15.09,;10.96,15.37,;9.31,13.62,;7.81,13.27,;7.37,11.8,;2.67,.77,;3.74,1.39,;2.67,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.69,-.77,;-4.02,-1.54,;-5.09,-.93,;-4.02,-2.78,;-5.09,-2.16,)| Show InChI InChI=1S/C27H27F4N5O4/c1-38-24-17(27(29,30)31)10-19-22(36-24)16(18(28)12-32-19)4-5-26-8-6-25(7-9-26,14-40-26)33-11-15-2-3-20-23(34-15)35-21(37)13-39-20/h2-3,10,12,33H,4-9,11,13-14H2,1H3,(H,34,35,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of MK499 binding to human ERG				Bioorg Med Chem Lett 25: 2409-15 (2015) Article DOI: 10.1016/j.bmcl.2015.04.002 BindingDB Entry DOI: 10.7270/Q2CN75MC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50082388 (CHEMBL3422962) Show SMILES O=C1COc2ccc(CNC34CCC(CCc5c(cnc6ccc(nc56)C#N)C#N)(CC3)OC4)nc2N1 |(10.96,15.37,;9.76,15.09,;8.71,16.22,;7.21,15.87,;6.76,14.39,;5.26,14.04,;4.8,12.56,;5.86,11.44,;5.41,9.96,;3.9,9.61,;3.46,8.16,;4.56,7.06,;4.17,5.57,;2.68,5.4,;2.67,3.85,;1.34,3.08,;1.33,1.54,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-1.33,1.54,;,.77,;-4.02,1.54,;-5.09,2.16,;4,1.54,;5.07,2.16,;2.27,6.67,;3.81,6.67,;1.58,6.27,;1.98,7.74,;7.37,11.8,;7.81,13.27,;9.31,13.62,)| Show InChI InChI=1S/C27H25N7O3/c28-11-17-13-30-21-3-1-18(12-29)32-24(21)20(17)5-6-27-9-7-26(8-10-27,16-37-27)31-14-19-2-4-22-25(33-19)34-23(35)15-36-22/h1-4,13,31H,5-10,14-16H2,(H,33,34,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of MK499 binding to human ERG				Bioorg Med Chem Lett 25: 2409-15 (2015) Article DOI: 10.1016/j.bmcl.2015.04.002 BindingDB Entry DOI: 10.7270/Q2CN75MC
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50013412 (CHEMBL3263752) Show SMILES COc1nc(ccc1C(O)=O)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(C)c1 |r,t:12| Show InChI InChI=1S/C23H24N4O3/c1-14-11-17(8-7-16(14)13-24)27-21(15-5-3-4-6-15)12-20(26-27)19-10-9-18(23(28)29)22(25-19)30-2/h7-11,15,21H,3-6,12H2,1-2H3,(H,28,29)/t21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Binding affinity to mineralocorticoid receptor (unknown origin)				J Med Chem 57: 4273-88 (2014) Article DOI: 10.1021/jm500206r BindingDB Entry DOI: 10.7270/Q2D50PGM
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50082427 (CHEMBL3422968) Show SMILES COc1cc(OC)c2nccc(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c2n1 |(-4.02,2.78,;-4.02,1.54,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;-1.33,-3.08,;-2.39,-3.71,;,-.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;1.34,3.08,;2.67,3.85,;2.68,5.4,;4.17,5.57,;4.56,7.06,;3.46,8.16,;3.81,6.67,;2.27,6.67,;1.98,7.74,;1.58,6.27,;3.9,9.61,;5.41,9.96,;5.86,11.44,;4.8,12.56,;5.26,14.04,;6.76,14.39,;7.21,15.87,;8.71,16.22,;9.76,15.09,;10.96,15.37,;9.31,13.62,;7.81,13.27,;7.37,11.8,;,.77,;-1.33,1.54,)| Show InChI InChI=1S/C27H31N5O5/c1-34-20-13-22(35-2)32-23-17(6-12-28-24(20)23)5-7-27-10-8-26(9-11-27,16-37-27)29-14-18-3-4-19-25(30-18)31-21(33)15-36-19/h3-4,6,12-13,29H,5,7-11,14-16H2,1-2H3,(H,30,31,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of MK499 binding to human ERG				Bioorg Med Chem Lett 25: 2409-15 (2015) Article DOI: 10.1016/j.bmcl.2015.04.002 BindingDB Entry DOI: 10.7270/Q2CN75MC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50082430 (CHEMBL3422971) Show SMILES COc1cc2nccc(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c2nc1C#N |(-4.02,-2.78,;-4.02,-1.54,;-2.69,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;1.34,3.08,;2.67,3.85,;2.68,5.4,;4.17,5.57,;4.56,7.06,;3.46,8.16,;3.81,6.67,;2.27,6.67,;1.98,7.74,;1.58,6.27,;3.9,9.61,;5.41,9.96,;5.86,11.44,;4.8,12.56,;5.26,14.04,;6.76,14.39,;7.21,15.87,;8.71,16.22,;9.76,15.09,;10.96,15.37,;9.31,13.62,;7.81,13.27,;7.37,11.8,;,.77,;-1.33,1.54,;-2.69,.77,;-4.02,1.54,;-5.09,2.16,)| Show InChI InChI=1S/C27H28N6O4/c1-35-22-12-19-24(32-20(22)13-28)17(5-11-29-19)4-6-27-9-7-26(8-10-27,16-37-27)30-14-18-2-3-21-25(31-18)33-23(34)15-36-21/h2-3,5,11-12,30H,4,6-10,14-16H2,1H3,(H,31,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of MK499 binding to human ERG				Bioorg Med Chem Lett 25: 2409-15 (2015) Article DOI: 10.1016/j.bmcl.2015.04.002 BindingDB Entry DOI: 10.7270/Q2CN75MC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50082520 (CHEMBL3422983) Show SMILES COc1ccc2ncc(C#N)c(CC(O)C34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c2n1 |(-4.02,2.78,;-4.02,1.54,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;4,1.54,;5.07,2.16,;1.33,1.54,;1.34,3.08,;2.67,3.85,;3.74,3.23,;2.68,5.4,;4.17,5.57,;4.56,7.06,;3.46,8.16,;3.81,6.67,;2.27,6.67,;1.98,7.74,;1.58,6.27,;3.9,9.61,;5.41,9.96,;5.86,11.44,;4.8,12.56,;5.26,14.04,;6.76,14.39,;7.21,15.87,;8.71,16.22,;9.76,15.09,;10.96,15.37,;9.31,13.62,;7.81,13.27,;7.37,11.8,;,.77,;-1.33,1.54,)| Show InChI InChI=1S/C27H28N6O5/c1-36-23-5-3-19-24(33-23)18(16(11-28)12-29-19)10-21(34)27-8-6-26(7-9-27,15-38-27)30-13-17-2-4-20-25(31-17)32-22(35)14-37-20/h2-5,12,21,30,34H,6-10,13-15H2,1H3,(H,31,32,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of MK499 binding to human ERG				Bioorg Med Chem Lett 25: 2409-15 (2015) Article DOI: 10.1016/j.bmcl.2015.04.002 BindingDB Entry DOI: 10.7270/Q2CN75MC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50082432 (CHEMBL3422973) Show SMILES Cc1cc(nc2c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)ccnc12)C#N |(-1.33,-2.77,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.34,3.08,;2.67,3.85,;2.68,5.4,;4.17,5.57,;4.56,7.06,;3.46,8.16,;3.81,6.67,;2.27,6.67,;1.98,7.74,;1.58,6.27,;3.9,9.61,;5.41,9.96,;5.86,11.44,;4.8,12.56,;5.26,14.04,;6.76,14.39,;7.21,15.87,;8.71,16.22,;9.76,15.09,;10.96,15.37,;9.31,13.62,;7.81,13.27,;7.37,11.8,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-4.02,1.54,;-5.09,2.16,)| Show InChI InChI=1S/C27H28N6O3/c1-17-12-20(13-28)31-24-18(5-11-29-23(17)24)4-6-27-9-7-26(8-10-27,16-36-27)30-14-19-2-3-21-25(32-19)33-22(34)15-35-21/h2-3,5,11-12,30H,4,6-10,14-16H2,1H3,(H,32,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of MK499 binding to human ERG				Bioorg Med Chem Lett 25: 2409-15 (2015) Article DOI: 10.1016/j.bmcl.2015.04.002 BindingDB Entry DOI: 10.7270/Q2CN75MC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50082520 (CHEMBL3422983) Show SMILES COc1ccc2ncc(C#N)c(CC(O)C34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c2n1 |(-4.02,2.78,;-4.02,1.54,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;4,1.54,;5.07,2.16,;1.33,1.54,;1.34,3.08,;2.67,3.85,;3.74,3.23,;2.68,5.4,;4.17,5.57,;4.56,7.06,;3.46,8.16,;3.81,6.67,;2.27,6.67,;1.98,7.74,;1.58,6.27,;3.9,9.61,;5.41,9.96,;5.86,11.44,;4.8,12.56,;5.26,14.04,;6.76,14.39,;7.21,15.87,;8.71,16.22,;9.76,15.09,;10.96,15.37,;9.31,13.62,;7.81,13.27,;7.37,11.8,;,.77,;-1.33,1.54,)| Show InChI InChI=1S/C27H28N6O5/c1-36-23-5-3-19-24(33-23)18(16(11-28)12-29-19)10-21(34)27-8-6-26(7-9-27,15-38-27)30-13-17-2-4-20-25(31-17)32-22(35)14-37-20/h2-5,12,21,30,34H,6-10,13-15H2,1H3,(H,31,32,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.13	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of MK499 binding to human ERG				Bioorg Med Chem Lett 25: 2409-15 (2015) Article DOI: 10.1016/j.bmcl.2015.04.002 BindingDB Entry DOI: 10.7270/Q2CN75MC
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50013430 (CHEMBL3263768) Show SMILES COc1nc(ccc1C(=O)Nc1nnn[nH]1)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(C)c1 |r,t:18| Show InChI InChI=1S/C24H25N9O2/c1-14-11-17(8-7-16(14)13-25)33-21(15-5-3-4-6-15)12-20(30-33)19-10-9-18(23(26-19)35-2)22(34)27-24-28-31-32-29-24/h7-11,15,21H,3-6,12H2,1-2H3,(H2,27,28,29,31,32,34)/t21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay				J Med Chem 57: 4273-88 (2014) Article DOI: 10.1021/jm500206r BindingDB Entry DOI: 10.7270/Q2D50PGM
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50082434 (CHEMBL3422975) Show SMILES CN(C)c1nc2c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)ccnc2cc1C(F)(F)F |(-4.02,2.78,;-4.02,1.54,;-5.09,.93,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.34,3.08,;2.67,3.85,;2.68,5.4,;4.17,5.57,;4.56,7.06,;3.46,8.16,;3.81,6.67,;2.27,6.67,;1.98,7.74,;1.58,6.27,;3.9,9.61,;5.41,9.96,;5.86,11.44,;4.8,12.56,;5.26,14.04,;6.76,14.39,;7.21,15.87,;8.71,16.22,;9.76,15.09,;10.96,15.37,;9.31,13.62,;7.81,13.27,;7.37,11.8,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.69,-.77,;-4.02,-1.54,;-5.09,-.93,;-4.02,-2.78,;-5.09,-2.16,)| Show InChI InChI=1S/C28H31F3N6O3/c1-37(2)25-19(28(29,30)31)13-20-23(36-25)17(6-12-32-20)5-7-27-10-8-26(9-11-27,16-40-27)33-14-18-3-4-21-24(34-18)35-22(38)15-39-21/h3-4,6,12-13,33H,5,7-11,14-16H2,1-2H3,(H,34,35,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of MK499 binding to human ERG				Bioorg Med Chem Lett 25: 2409-15 (2015) Article DOI: 10.1016/j.bmcl.2015.04.002 BindingDB Entry DOI: 10.7270/Q2CN75MC
					More data for this Ligand-Target Pair
Sodium/glucose cotransporter 2 (Homo sapiens (Human))	BDBM50313371 ((2S,3R,4S,5S,6R)-2-(4-chloro-3-(4-methoxybenzyl)ph...) Show SMILES COc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C20H23ClO5/c1-11-17(22)18(23)19(24)20(26-11)13-5-8-16(21)14(10-13)9-12-3-6-15(25-2)7-4-12/h3-8,10-11,17-20,22-24H,9H2,1-2H3/t11-,17-,18+,19-,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research& Development Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs				Bioorg Med Chem Lett 20: 1569-72 (2010) Article DOI: 10.1016/j.bmcl.2010.01.075 BindingDB Entry DOI: 10.7270/Q2DF6RBP
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50082391 (CHEMBL3422965) Show SMILES COc1nc2c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)ccnc2cc1F |(-4.02,2.78,;-4.02,1.54,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.34,3.08,;2.67,3.85,;2.68,5.4,;4.17,5.57,;4.56,7.06,;3.46,8.16,;3.81,6.67,;2.27,6.67,;1.98,7.74,;1.58,6.27,;3.9,9.61,;5.41,9.96,;5.86,11.44,;4.8,12.56,;5.26,14.04,;6.76,14.39,;7.21,15.87,;8.71,16.22,;9.76,15.09,;10.96,15.37,;9.31,13.62,;7.81,13.27,;7.37,11.8,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.69,-.77,;-3.75,-1.39,)| Show InChI InChI=1S/C26H28FN5O4/c1-34-24-18(27)12-19-22(32-24)16(5-11-28-19)4-6-26-9-7-25(8-10-26,15-36-26)29-13-17-2-3-20-23(30-17)31-21(33)14-35-20/h2-3,5,11-12,29H,4,6-10,13-15H2,1H3,(H,30,31,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of MK499 binding to human ERG				Bioorg Med Chem Lett 25: 2409-15 (2015) Article DOI: 10.1016/j.bmcl.2015.04.002 BindingDB Entry DOI: 10.7270/Q2CN75MC
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50013422 (CHEMBL3263760) Show SMILES COc1nc(ccc1C(N)=O)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(C)c1 |r,t:12| Show InChI InChI=1S/C23H25N5O2/c1-14-11-17(8-7-16(14)13-24)28-21(15-5-3-4-6-15)12-20(27-28)19-10-9-18(22(25)29)23(26-19)30-2/h7-11,15,21H,3-6,12H2,1-2H3,(H2,25,29)/t21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay				J Med Chem 57: 4273-88 (2014) Article DOI: 10.1021/jm500206r BindingDB Entry DOI: 10.7270/Q2D50PGM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM13544 (3,4,5-Trimethoxy-N-(9-oxo-9-(2-(1,2,3,4-tetrahydro...) Show SMILES COc1cc(cc(OC)c1OC)C(=O)NCCCCCCCCC(=O)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C32H42N4O5/c1-39-27-20-22(21-28(40-2)31(27)41-3)32(38)33-19-13-7-5-4-6-8-18-29(37)35-36-30-23-14-9-11-16-25(23)34-26-17-12-10-15-24(26)30/h9,11,14,16,20-21H,4-8,10,12-13,15,17-19H2,1-3H3,(H,33,38)(H,34,36)(H,35,37)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.73	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changed at 412 nm and was monitored with spectr...				J Med Chem 49: 7540-4 (2006) Article DOI: 10.1021/jm060742o BindingDB Entry DOI: 10.7270/Q21Z42NF
					More data for this Ligand-Target Pair

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