Compile Data Set for Download or QSAR

Found 1720 hits with Last Name = 'ryu' and Initial = 'j'   

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
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM78957 (MLS001163269 | N-[(Z)-1-[3-(dimethylamino)propylca...) Show SMILES CN(C)CCCNC(=O)C(\NC(=O)c1ccc(C)cc1)=C\c1ccc(o1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C26H28N4O5/c1-18-8-10-19(11-9-18)25(31)28-23(26(32)27-14-5-15-29(2)3)17-22-12-13-24(35-22)20-6-4-7-21(16-20)30(33)34/h4,6-13,16-17H,5,14-15H2,1-3H3,(H,27,32)(H,28,31)/b23-17-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	9.11E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chonnam National University Curated by ChEMBL					Assay Description Inhibition of SARS coronavirus recombinant 3C-like protease expressed in Escherichia coli BL21(DE3) by Lineweaver-Burk plot analysis				Bioorg Med Chem Lett 21: 3088-91 (2011) Article DOI: 10.1016/j.bmcl.2011.03.034 BindingDB Entry DOI: 10.7270/Q2CC1112
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM53105 (CHEMBL1315054 | MLS001164598 | N-[(Z)-1-[3-(dimeth...) Show SMILES CN(C)CCCNC(=O)C(\NC(=O)c1ccc(C)cc1)=C\c1ccc(o1)-c1ccccc1[N+]([O-])=O Show InChI InChI=1S/C26H28N4O5/c1-18-9-11-19(12-10-18)25(31)28-22(26(32)27-15-6-16-29(2)3)17-20-13-14-24(35-20)21-7-4-5-8-23(21)30(33)34/h4-5,7-14,17H,6,15-16H2,1-3H3,(H,27,32)(H,28,31)/b22-17-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.93E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chonnam National University Curated by ChEMBL					Assay Description Inhibition of SARS coronavirus recombinant 3C-like protease expressed in Escherichia coli BL21(DE3) by Lineweaver-Burk plot analysis				Bioorg Med Chem Lett 21: 3088-91 (2011) Article DOI: 10.1016/j.bmcl.2011.03.034 BindingDB Entry DOI: 10.7270/Q2CC1112
					More data for this Ligand-Target Pair
Hepatocyte growth factor receptor (Homo sapiens (Human))	BDBM50384024 (CHEMBL2032280 | CHEMBL2079349) Show SMILES Cc1c(O)ccc2nc(oc12)-c1cc(cnc1N)-c1cnn(c1)C1CCNCC1 Show InChI InChI=1S/C21H22N6O2/c1-12-18(28)3-2-17-19(12)29-21(26-17)16-8-13(9-24-20(16)22)14-10-25-27(11-14)15-4-6-23-7-5-15/h2-3,8-11,15,23,28H,4-7H2,1H3,(H2,22,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis				Bioorg Med Chem Lett 22: 4044-8 (2012) Article DOI: 10.1016/j.bmcl.2012.04.083 BindingDB Entry DOI: 10.7270/Q2FF3TC4
					More data for this Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3 (Homo sapiens (Human))	BDBM50384038 (CHEMBL2032155) Show SMILES Nc1ncc(cc1-c1nc2cccc(-c3ccccn3)c2o1)-c1cnn(c1)C1CCNCC1 Show InChI InChI=1S/C25H23N7O/c26-24-20(12-16(13-29-24)17-14-30-32(15-17)18-7-10-27-11-8-18)25-31-22-6-3-4-19(23(22)33-25)21-5-1-2-9-28-21/h1-6,9,12-15,18,27H,7-8,10-11H2,(H2,26,29)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of recombinant FLT3 by time resolved-fluorescence resonance energy transfer analysis				Bioorg Med Chem Lett 22: 4044-8 (2012) Article DOI: 10.1016/j.bmcl.2012.04.083 BindingDB Entry DOI: 10.7270/Q2FF3TC4
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50066870 (CHEMBL3401672) Show SMILES NC(=O)c1ccc(cc1)N1CCN(CC1)c1cccc(n1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:31.35,wD:24.26,TLB:28:27:34:30.29.24,28:29:33.27.26:34,24:25:33:30.28.29,THB:24:29:33:26.25.34,23:24:33.27.26:34,(-18.88,3.25,;-18.7,2.03,;-19.66,1.26,;-17.26,1.47,;-16.06,2.43,;-14.62,1.86,;-14.4,.34,;-15.6,-.62,;-17.03,-.05,;-12.96,-.23,;-11.76,.73,;-10.32,.16,;-10.1,-1.36,;-11.31,-2.32,;-12.74,-1.75,;-8.67,-1.93,;-8.45,-3.45,;-7.01,-4.02,;-5.81,-3.07,;-6.03,-1.55,;-7.46,-.98,;-4.82,-.59,;-4.99,.63,;-3.39,-1.17,;-2.19,-.22,;-.95,.32,;-1,2.05,;.12,3.07,;-1.2,2.69,;-1.2,1.02,;.34,.44,;1.56,1.02,;2.78,1.14,;1.56,2.59,;.56,-.22,)| Show InChI InChI=1S/C27H33N5O3/c28-25(33)18-4-6-21(7-5-18)31-8-10-32(11-9-31)23-3-1-2-22(29-23)26(34)30-24-19-12-17-13-20(24)16-27(35,14-17)15-19/h1-7,17,19-20,24,35H,8-16H2,(H2,28,33)(H,30,34)/t17?,19?,20?,24-,27-	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	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay				Bioorg Med Chem Lett 25: 1679-83 (2015) Article DOI: 10.1016/j.bmcl.2015.03.003 BindingDB Entry DOI: 10.7270/Q2X3504Q
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 10 (Homo sapiens (Human))	BDBM50577632 (CHEMBL4875508) Show SMILES [2H]C([2H])([2H])N1CC[C@@H](C1)NC(=O)c1cc(cs1)-n1ncc2cc(Nc3ccccc3Cl)ccc12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence a...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00334 BindingDB Entry DOI: 10.7270/Q2445RBQ
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM2579 ((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...) Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Inhibition of human Aurora A using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 1 uM ATP				Bioorg Med Chem 24: 2114-24 (2016) Article DOI: 10.1016/j.bmc.2016.03.042 BindingDB Entry DOI: 10.7270/Q2ZW1NST
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 10 (Homo sapiens (Human))	BDBM50577630 (CHEMBL4861739) Show SMILES Fc1cc2n(ncc2cc1Nc1ccccc1Cl)-c1csc(c1)C(=O)NC1CC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence a...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00334 BindingDB Entry DOI: 10.7270/Q2445RBQ
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM2579 ((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...) Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Inhibition of human Aurora B using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 1 uM ATP				Bioorg Med Chem 24: 2114-24 (2016) Article DOI: 10.1016/j.bmc.2016.03.042 BindingDB Entry DOI: 10.7270/Q2ZW1NST
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 10 (Homo sapiens (Human))	BDBM50032821 (CHEMBL3355178) Show SMILES Clc1ccccc1NC(=O)Nc1cnn(c1)-c1cccc(c1)C(=O)Nc1cnn(c1)C1CCNC1 Show InChI InChI=1S/C24H23ClN8O2/c25-21-6-1-2-7-22(21)31-24(35)30-18-12-27-32(15-18)19-5-3-4-16(10-19)23(34)29-17-11-28-33(14-17)20-8-9-26-13-20/h1-7,10-12,14-15,20,26H,8-9,13H2,(H,29,34)(H2,30,31,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence a...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00334 BindingDB Entry DOI: 10.7270/Q2445RBQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase B (Homo sapiens (Human))	BDBM2579 ((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...) Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Inhibition of Aurora B (unknown origin) using [33P]-ATP and 10 uM ATP after 2 hrs				Bioorg Med Chem 22: 4855-66 (2014) Article DOI: 10.1016/j.bmc.2014.06.047 BindingDB Entry DOI: 10.7270/Q2PV6N11
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM50431696 (CHEMBL2349534) Show SMILES Cc1c(nn(C)c1-c1ccc(F)cc1)C(=O)Nc1cccc(C)n1 Show InChI InChI=1S/C18H17FN4O/c1-11-5-4-6-15(20-11)21-18(24)16-12(2)17(23(3)22-16)13-7-9-14(19)10-8-13/h4-10H,1-3H3,(H,20,21,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
SK Biopharmaceuticals Curated by ChEMBL					Assay Description Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay				Bioorg Med Chem Lett 23: 2134-9 (2013) Article DOI: 10.1016/j.bmcl.2013.01.116 BindingDB Entry DOI: 10.7270/Q20R9QR5
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50458125 (CHEMBL4217352) Show SMILES OP(O)(=O)Cc1ccc(NC(=O)C2CCN(CC2)C(=O)OCc2cc(Cl)cc(Cl)c2)cc1 Show InChI InChI=1S/C21H23Cl2N2O6P/c22-17-9-15(10-18(23)11-17)12-31-21(27)25-7-5-16(6-8-25)20(26)24-19-3-1-14(2-4-19)13-32(28,29)30/h1-4,9-11,16H,5-8,12-13H2,(H,24,26)(H2,28,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of human ENPP2 using FS3 as substrate measured every 5 mins for 30 mins by fluorescence assay				Eur J Med Chem 148: 397-409 (2018) Article DOI: 10.1016/j.ejmech.2018.02.049 BindingDB Entry DOI: 10.7270/Q2VH5RGT
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50458125 (CHEMBL4217352) Show SMILES OP(O)(=O)Cc1ccc(NC(=O)C2CCN(CC2)C(=O)OCc2cc(Cl)cc(Cl)c2)cc1 Show InChI InChI=1S/C21H23Cl2N2O6P/c22-17-9-15(10-18(23)11-17)12-31-21(27)25-7-5-16(6-8-25)20(26)24-19-3-1-14(2-4-19)13-32(28,29)30/h1-4,9-11,16H,5-8,12-13H2,(H,24,26)(H2,28,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of ENPP2 in human A2058 cells using LPC as substrate preincubated for 15 mins followed by substrate addition measured after 3 hrs by LC-MS...				Eur J Med Chem 148: 397-409 (2018) Article DOI: 10.1016/j.ejmech.2018.02.049 BindingDB Entry DOI: 10.7270/Q2VH5RGT
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50458132 (CHEMBL4205127) Show SMILES OP(O)(=O)Cc1ccc(cc1)C(=O)NC1CCN(CC1)C(=O)OCc1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C21H23Cl2N2O6P/c22-17-9-15(10-18(23)11-17)12-31-21(27)25-7-5-19(6-8-25)24-20(26)16-3-1-14(2-4-16)13-32(28,29)30/h1-4,9-11,19H,5-8,12-13H2,(H,24,26)(H2,28,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of human ENPP2 using FS3 as substrate measured every 5 mins for 30 mins by fluorescence assay				Eur J Med Chem 148: 397-409 (2018) Article DOI: 10.1016/j.ejmech.2018.02.049 BindingDB Entry DOI: 10.7270/Q2VH5RGT
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM489343 (Example 10-1 | US10961242, Compound 61 | US1154888...) Show SMILES CCOc1nn(CC(=O)N2CCc3[nH]nnc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1 Show InChI InChI=1S/C25H27N9O2/c1-2-36-24-20(13-34(31-24)15-23(35)33-8-7-21-22(14-33)30-32-29-21)18-11-26-25(27-12-18)28-19-9-16-5-3-4-6-17(16)10-19/h3-6,11-13,19H,2,7-10,14-15H2,1H3,(H,26,27,28)(H,29,30,32)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
LegoChem Biosciences, Inc. US Patent					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				US Patent US10961242 (2021) BindingDB Entry DOI: 10.7270/Q27084JN
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM489360 (Example 10-15 | US10961242, Compound 75) Show SMILES OC(=O)c1nn(CC(=O)N2CCc3[nH]nnc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1 Show InChI InChI=1S/C24H23N9O3/c34-21(32-6-5-19-20(12-32)29-31-28-19)13-33-11-18(22(30-33)23(35)36)16-9-25-24(26-10-16)27-17-7-14-3-1-2-4-15(14)8-17/h1-4,9-11,17H,5-8,12-13H2,(H,35,36)(H,25,26,27)(H,28,29,31)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
LegoChem Biosciences, Inc. US Patent					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				US Patent US10961242 (2021) BindingDB Entry DOI: 10.7270/Q27084JN
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM489343 (Example 10-1 | US10961242, Compound 61 | US1154888...) Show SMILES CCOc1nn(CC(=O)N2CCc3[nH]nnc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1 Show InChI InChI=1S/C25H27N9O2/c1-2-36-24-20(13-34(31-24)15-23(35)33-8-7-21-22(14-33)30-32-29-21)18-11-26-25(27-12-18)28-19-9-16-5-3-4-6-17(16)10-19/h3-6,11-13,19H,2,7-10,14-15H2,1H3,(H,26,27,28)(H,29,30,32)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2F76HDX
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM582922 (Acid | US11548883, Compound 75) Show SMILES OC(=O)c1nn(CC(=O)C2CCc3[nH]nnc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2F76HDX
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50066894 (CHEMBL3401683) Show SMILES C[C@@H]1CN(CCN1c1cccc(n1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1ccc(cc1)C(N)=O |r,wU:23.26,1.0,wD:16.17,TLB:20:19:26:22.21.16,20:21:25.19.18:26,16:17:25:22.20.21,THB:16:21:25:18.17.26,15:16:25.19.18:26,(-9.36,.93,;-10.32,.16,;-11.76,.73,;-12.96,-.23,;-12.74,-1.75,;-11.31,-2.32,;-10.1,-1.36,;-8.67,-1.93,;-8.45,-3.45,;-7.01,-4.02,;-5.81,-3.07,;-6.03,-1.55,;-7.46,-.98,;-4.82,-.59,;-4.99,.63,;-3.39,-1.17,;-2.19,-.22,;-.95,.32,;-1,2.05,;.12,3.07,;-1.2,2.69,;-1.2,1.02,;.34,.44,;1.56,1.02,;2.78,1.14,;1.56,2.59,;.56,-.22,;-14.4,.34,;-15.6,-.61,;-17.03,-.04,;-17.26,1.48,;-16.05,2.43,;-14.62,1.86,;-18.69,2.05,;-19.66,1.29,;-18.86,3.27,)| Show InChI InChI=1S/C28H35N5O3/c1-17-16-32(22-7-5-19(6-8-22)26(29)34)9-10-33(17)24-4-2-3-23(30-24)27(35)31-25-20-11-18-12-21(25)15-28(36,13-18)14-20/h2-8,17-18,20-21,25,36H,9-16H2,1H3,(H2,29,34)(H,31,35)/t17-,18?,20?,21?,25-,28-/m1/s1	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	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay				Bioorg Med Chem Lett 25: 1679-83 (2015) Article DOI: 10.1016/j.bmcl.2015.03.003 BindingDB Entry DOI: 10.7270/Q2X3504Q
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM489368 (Example 12-2 | US10961242, Compound 81 | US1154888...) Show SMILES O=C(Cn1cc(c(CN2CCCCC2)n1)-c1cnc(NC2Cc3ccccc3C2)nc1)N1CCc2[nH]nnc2C1 Show InChI InChI=1S/C29H34N10O/c40-28(38-11-8-25-27(18-38)34-36-33-25)19-39-16-24(26(35-39)17-37-9-4-1-5-10-37)22-14-30-29(31-15-22)32-23-12-20-6-2-3-7-21(20)13-23/h2-3,6-7,14-16,23H,1,4-5,8-13,17-19H2,(H,30,31,32)(H,33,34,36)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.56	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2F76HDX
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM489369 (Example 12-3 | US10961242, Compound 82 | US1154888...) Show SMILES O=C(Cn1cc(c(CN2CCNC(=O)C2)n1)-c1cnc(NC2Cc3ccccc3C2)nc1)N1CCc2[nH]nnc2C1 Show InChI InChI=1S/C28H31N11O2/c40-26-16-37(8-6-29-26)14-24-22(13-39(35-24)17-27(41)38-7-5-23-25(15-38)34-36-33-23)20-11-30-28(31-12-20)32-21-9-18-3-1-2-4-19(18)10-21/h1-4,11-13,21H,5-10,14-17H2,(H,29,40)(H,30,31,32)(H,33,34,36)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.56	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2F76HDX
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM489367 (Example 12-1 | US10961242, Compound 80 | US1154888...) Show SMILES O=C(Cn1cc(c(CN2CCOCC2)n1)-c1cnc(NC2Cc3ccccc3C2)nc1)N1CCc2[nH]nnc2C1 Show InChI InChI=1S/C28H32N10O2/c39-27(37-6-5-24-26(17-37)33-35-32-24)18-38-15-23(25(34-38)16-36-7-9-40-10-8-36)21-13-29-28(30-14-21)31-22-11-19-3-1-2-4-20(19)12-22/h1-4,13-15,22H,5-12,16-18H2,(H,29,30,31)(H,32,33,35)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.56	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2F76HDX
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM489347 (Example 10-5 | US10961242, Compound 65 | US1154888...) Show SMILES Oc1nn(CC(=O)N2CCc3[nH]nnc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1 Show InChI InChI=1S/C23H23N9O2/c33-21(31-6-5-19-20(12-31)28-30-27-19)13-32-11-18(22(34)29-32)16-9-24-23(25-10-16)26-17-7-14-3-1-2-4-15(14)8-17/h1-4,9-11,17H,5-8,12-13H2,(H,29,34)(H,24,25,26)(H,27,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.56	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2F76HDX
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM489369 (Example 12-3 | US10961242, Compound 82 | US1154888...) Show SMILES O=C(Cn1cc(c(CN2CCNC(=O)C2)n1)-c1cnc(NC2Cc3ccccc3C2)nc1)N1CCc2[nH]nnc2C1 Show InChI InChI=1S/C28H31N11O2/c40-26-16-37(8-6-29-26)14-24-22(13-39(35-24)17-27(41)38-7-5-23-25(15-38)34-36-33-23)20-11-30-28(31-12-20)32-21-9-18-3-1-2-4-19(18)10-21/h1-4,11-13,21H,5-10,14-17H2,(H,29,40)(H,30,31,32)(H,33,34,36)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.56	n/a	n/a	n/a	n/a	n/a	n/a
LegoChem Biosciences, Inc. US Patent					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				US Patent US10961242 (2021) BindingDB Entry DOI: 10.7270/Q27084JN
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM489368 (Example 12-2 | US10961242, Compound 81 | US1154888...) Show SMILES O=C(Cn1cc(c(CN2CCCCC2)n1)-c1cnc(NC2Cc3ccccc3C2)nc1)N1CCc2[nH]nnc2C1 Show InChI InChI=1S/C29H34N10O/c40-28(38-11-8-25-27(18-38)34-36-33-25)19-39-16-24(26(35-39)17-37-9-4-1-5-10-37)22-14-30-29(31-15-22)32-23-12-20-6-2-3-7-21(20)13-23/h2-3,6-7,14-16,23H,1,4-5,8-13,17-19H2,(H,30,31,32)(H,33,34,36)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.56	n/a	n/a	n/a	n/a	n/a	n/a
LegoChem Biosciences, Inc. US Patent					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				US Patent US10961242 (2021) BindingDB Entry DOI: 10.7270/Q27084JN
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM489367 (Example 12-1 | US10961242, Compound 80 | US1154888...) Show SMILES O=C(Cn1cc(c(CN2CCOCC2)n1)-c1cnc(NC2Cc3ccccc3C2)nc1)N1CCc2[nH]nnc2C1 Show InChI InChI=1S/C28H32N10O2/c39-27(37-6-5-24-26(17-37)33-35-32-24)18-38-15-23(25(34-38)16-36-7-9-40-10-8-36)21-13-29-28(30-14-21)31-22-11-19-3-1-2-4-20(19)12-22/h1-4,13-15,22H,5-12,16-18H2,(H,29,30,31)(H,32,33,35)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.56	n/a	n/a	n/a	n/a	n/a	n/a
LegoChem Biosciences, Inc. US Patent					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				US Patent US10961242 (2021) BindingDB Entry DOI: 10.7270/Q27084JN
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM489347 (Example 10-5 | US10961242, Compound 65 | US1154888...) Show SMILES Oc1nn(CC(=O)N2CCc3[nH]nnc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1 Show InChI InChI=1S/C23H23N9O2/c33-21(31-6-5-19-20(12-31)28-30-27-19)13-32-11-18(22(34)29-32)16-9-24-23(25-10-16)26-17-7-14-3-1-2-4-15(14)8-17/h1-4,9-11,17H,5-8,12-13H2,(H,29,34)(H,24,25,26)(H,27,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.56	n/a	n/a	n/a	n/a	n/a	n/a
LegoChem Biosciences, Inc. US Patent					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				US Patent US10961242 (2021) BindingDB Entry DOI: 10.7270/Q27084JN
					More data for this Ligand-Target Pair
Hepatocyte growth factor receptor (Homo sapiens (Human))	BDBM50384038 (CHEMBL2032155) Show SMILES Nc1ncc(cc1-c1nc2cccc(-c3ccccn3)c2o1)-c1cnn(c1)C1CCNCC1 Show InChI InChI=1S/C25H23N7O/c26-24-20(12-16(13-29-24)17-14-30-32(15-17)18-7-10-27-11-8-18)25-31-22-6-3-4-19(23(22)33-25)21-5-1-2-9-28-21/h1-6,9,12-15,18,27H,7-8,10-11H2,(H2,26,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis				Bioorg Med Chem Lett 22: 4044-8 (2012) Article DOI: 10.1016/j.bmcl.2012.04.083 BindingDB Entry DOI: 10.7270/Q2FF3TC4
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM489366 (Example 11-2 | US10961242, Compound 79 | US1154888...) Show SMILES CCc1nn(CC(=O)N2CCc3[nH]nnc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1 Show InChI InChI=1S/C25H27N9O/c1-2-21-20(13-34(31-21)15-24(35)33-8-7-22-23(14-33)30-32-29-22)18-11-26-25(27-12-18)28-19-9-16-5-3-4-6-17(16)10-19/h3-6,11-13,19H,2,7-10,14-15H2,1H3,(H,26,27,28)(H,29,30,32)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2F76HDX
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50066871 (CHEMBL3401671) Show SMILES CS(=O)(=O)c1ccc(cc1)N1CCN(CC1)c1cccc(n1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:32.36,wD:25.27,TLB:29:28:35:31.30.25,29:30:34.28.27:35,25:26:34:31.29.30,THB:25:30:34:27.26.35,24:25:34.28.27:35,(-19.84,2.49,;-18.69,2.04,;-18.88,3.25,;-19.66,1.27,;-17.26,1.47,;-16.06,2.43,;-14.62,1.86,;-14.4,.34,;-15.6,-.62,;-17.03,-.05,;-12.96,-.23,;-11.76,.73,;-10.32,.16,;-10.1,-1.36,;-11.31,-2.32,;-12.74,-1.75,;-8.67,-1.93,;-8.45,-3.45,;-7.01,-4.02,;-5.81,-3.07,;-6.03,-1.55,;-7.46,-.98,;-4.82,-.59,;-4.99,.63,;-3.39,-1.17,;-2.19,-.22,;-.95,.32,;-1,2.05,;.12,3.07,;-1.2,2.69,;-1.2,1.02,;.34,.44,;1.56,1.02,;2.78,1.14,;1.56,2.59,;.56,-.22,)| Show InChI InChI=1S/C27H34N4O4S/c1-36(34,35)22-7-5-21(6-8-22)30-9-11-31(12-10-30)24-4-2-3-23(28-24)26(32)29-25-19-13-18-14-20(25)17-27(33,15-18)16-19/h2-8,18-20,25,33H,9-17H2,1H3,(H,29,32)/t18?,19?,20?,25-,27-	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	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay				Bioorg Med Chem Lett 25: 1679-83 (2015) Article DOI: 10.1016/j.bmcl.2015.03.003 BindingDB Entry DOI: 10.7270/Q2X3504Q
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM489366 (Example 11-2 | US10961242, Compound 79 | US1154888...) Show SMILES CCc1nn(CC(=O)N2CCc3[nH]nnc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1 Show InChI InChI=1S/C25H27N9O/c1-2-21-20(13-34(31-21)15-24(35)33-8-7-22-23(14-33)30-32-29-22)18-11-26-25(27-12-18)28-19-9-16-5-3-4-6-17(16)10-19/h3-6,11-13,19H,2,7-10,14-15H2,1H3,(H,26,27,28)(H,29,30,32)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
LegoChem Biosciences, Inc. US Patent					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				US Patent US10961242 (2021) BindingDB Entry DOI: 10.7270/Q27084JN
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Mus musculus (mouse))	BDBM50550263 (CHEMBL4748750) Show SMILES C[C@@H]1CN(CCN1c1nccc(n1)C(=O)NC1C2CC3CC1CC(O)(C3)C2)c1ccc(cc1F)S(C)(=O)=O |r,wD:1.0,TLB:15:16:25.19.20:22,16:17:25:20.21.22,THB:18:19:22:26.17.16,18:17:25.19.20:22,16:21:25:26.18.17,(37.25,-23.6,;37.25,-22.06,;35.92,-21.28,;35.92,-19.74,;37.26,-18.98,;38.59,-19.75,;38.58,-21.29,;39.91,-22.07,;39.91,-23.61,;41.25,-24.38,;42.58,-23.61,;42.58,-22.06,;41.24,-21.3,;43.91,-21.28,;43.9,-19.74,;45.25,-22.05,;46.58,-21.27,;46.55,-19.75,;47.53,-18.44,;48.95,-18.98,;48.99,-20.56,;47.99,-21.82,;49.32,-21.31,;49.28,-19.82,;50.75,-20.21,;50.44,-18.52,;47.94,-19.37,;34.6,-18.97,;34.6,-17.43,;33.27,-16.65,;31.94,-17.42,;31.94,-18.97,;33.27,-19.73,;33.26,-21.27,;30.6,-16.64,;29.27,-17.41,;29.82,-15.3,;31.37,-15.3,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of mouse 11beta-HSD1 expressed in microsomes				Citation and Details BindingDB Entry DOI: 10.7270/Q27P930B
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM489357 (Example 10-14 | US10961242, Compound 74 | US115488...) Show SMILES CN(C)c1nn(CC(=O)N2CCc3[nH]nnc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1 Show InChI InChI=1S/C25H28N10O/c1-33(2)24-20(13-35(31-24)15-23(36)34-8-7-21-22(14-34)30-32-29-21)18-11-26-25(27-12-18)28-19-9-16-5-3-4-6-17(16)10-19/h3-6,11-13,19H,7-10,14-15H2,1-2H3,(H,26,27,28)(H,29,30,32)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2F76HDX
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM489357 (Example 10-14 | US10961242, Compound 74 | US115488...) Show SMILES CN(C)c1nn(CC(=O)N2CCc3[nH]nnc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1 Show InChI InChI=1S/C25H28N10O/c1-33(2)24-20(13-35(31-24)15-23(36)34-8-7-21-22(14-34)30-32-29-21)18-11-26-25(27-12-18)28-19-9-16-5-3-4-6-17(16)10-19/h3-6,11-13,19H,7-10,14-15H2,1-2H3,(H,26,27,28)(H,29,30,32)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
LegoChem Biosciences, Inc. US Patent					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				US Patent US10961242 (2021) BindingDB Entry DOI: 10.7270/Q27084JN
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50458135 (CHEMBL4214731) Show SMILES OP(O)(=O)Cc1ccc(NC(=O)C2CCN(CC2)C(=O)OCc2ccc(OC(F)(F)F)cc2F)cc1 Show InChI InChI=1S/C22H23F4N2O7P/c23-19-11-18(35-22(24,25)26)6-3-16(19)12-34-21(30)28-9-7-15(8-10-28)20(29)27-17-4-1-14(2-5-17)13-36(31,32)33/h1-6,11,15H,7-10,12-13H2,(H,27,29)(H2,31,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of human ENPP2 using FS3 as substrate measured every 5 mins for 30 mins by fluorescence assay				Eur J Med Chem 148: 397-409 (2018) Article DOI: 10.1016/j.ejmech.2018.02.049 BindingDB Entry DOI: 10.7270/Q2VH5RGT
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50187693 (CHEMBL3186509) Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCN(CCC(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1 Show InChI InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Graduate School of New Drug Discovery and Development, Chungnam National University, Daejeon 305-764, Republic of Korea. Curated by ChEMBL					Assay Description Inhibition of recombinant human ATX beta expressed in HEK293 cells using LPC as substrate measured after 30 mins by LC-MS/MS analysis				Bioorg Med Chem Lett 27: 4156-4164 (2017) Article DOI: 10.1016/j.bmcl.2017.07.022 BindingDB Entry DOI: 10.7270/Q24F1T6B
					More data for this Ligand-Target Pair				3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50060496 (CHEMBL3394399) Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cccc(n1)N1CCCCC1)C(C3)C2 |r,wU:7.8,wD:1.0,TLB:8:7:4:2.1.6,0:1:4:24.7.23,THB:25:23:4:2.1.6,25:1:4:24.7.23,7:5:25.24.23:2,7:23:2:5.4.6,(2.78,1.14,;1.56,1.02,;1.56,2.59,;.12,3.07,;-1.2,2.69,;-1.2,1.02,;.34,.44,;-2.19,-.22,;-3.39,-1.16,;-3.17,-2.69,;-2.02,-3.15,;-4.38,-3.64,;-4.16,-5.17,;-5.38,-6.12,;-6.81,-5.54,;-7.02,-4.02,;-5.81,-3.07,;-8.45,-3.44,;-9.66,-4.39,;-11.09,-3.81,;-11.31,-2.29,;-10.09,-1.34,;-8.66,-1.92,;-.95,.32,;-1,2.05,;.56,-.22,)| Show InChI InChI=1S/C21H29N3O2/c25-20(17-5-4-6-18(22-17)24-7-2-1-3-8-24)23-19-15-9-14-10-16(19)13-21(26,11-14)12-15/h4-6,14-16,19,26H,1-3,7-13H2,(H,23,25)/t14?,15?,16?,19-,21-	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
Republic of Korea; Research Institute of Pharmaceutical Science and College of Pharmacy Curated by ChEMBL					Assay Description Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction				Bioorg Med Chem Lett 25: 695-700 (2015) Article DOI: 10.1016/j.bmcl.2014.11.074 BindingDB Entry DOI: 10.7270/Q24B32ZT
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50060501 (CHEMBL3394394) Show SMILES O[C@H]1CC[C@H](CC1)N(C1CC1)C(=O)c1cccc(n1)N1CCCCC1 |r,wD:4.7,1.0,(,2.77,;,1.54,;-1.33,.77,;-1.33,-.77,;,-1.54,;1.33,-.77,;1.33,.77,;-0,-3.08,;1.33,-3.85,;2.02,-5.14,;2.79,-3.81,;-1.34,-3.85,;-2.4,-3.23,;-1.34,-5.39,;-2.68,-6.16,;-2.68,-7.7,;-1.34,-8.47,;-.01,-7.7,;-.01,-6.16,;1.33,-8.47,;2.66,-7.7,;3.99,-8.48,;3.99,-10.02,;2.66,-10.78,;1.32,-10.01,)| Show InChI InChI=1S/C20H29N3O2/c24-17-11-9-16(10-12-17)23(15-7-8-15)20(25)18-5-4-6-19(21-18)22-13-2-1-3-14-22/h4-6,15-17,24H,1-3,7-14H2/t16-,17+	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
Republic of Korea; Research Institute of Pharmaceutical Science and College of Pharmacy Curated by ChEMBL					Assay Description Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction				Bioorg Med Chem Lett 25: 695-700 (2015) Article DOI: 10.1016/j.bmcl.2014.11.074 BindingDB Entry DOI: 10.7270/Q24B32ZT
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM489351 (Example 10-8 | US10961242, Compound 68 | US1154888...) Show SMILES CCN1CC(C1)Oc1nn(CC(=O)N2CCc3[nH]nnc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1 Show InChI InChI=1S/C28H32N10O2/c1-2-36-13-22(14-36)40-27-23(15-38(34-27)17-26(39)37-8-7-24-25(16-37)33-35-32-24)20-11-29-28(30-12-20)31-21-9-18-5-3-4-6-19(18)10-21/h3-6,11-12,15,21-22H,2,7-10,13-14,16-17H2,1H3,(H,29,30,31)(H,32,33,35)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
LegoChem Biosciences, Inc. US Patent					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				US Patent US10961242 (2021) BindingDB Entry DOI: 10.7270/Q27084JN
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50066887 (CHEMBL3401676) Show SMILES NC(=O)c1ccc(N2CCN(CC2)c2cccc(n2)C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(Cl)c1 |r,wU:29.32,wD:22.23,TLB:26:25:32:28.27.22,26:27:31.25.24:32,22:23:31:28.26.27,THB:22:27:31:24.23.32,21:22:31.25.24:32,(-19.66,1.27,;-18.69,2.04,;-18.87,3.26,;-17.26,1.47,;-17.03,-.05,;-15.6,-.62,;-14.4,.34,;-12.96,-.23,;-11.76,.73,;-10.32,.16,;-10.1,-1.36,;-11.31,-2.32,;-12.74,-1.75,;-8.67,-1.93,;-8.45,-3.45,;-7.01,-4.02,;-5.81,-3.07,;-6.03,-1.55,;-7.46,-.98,;-4.82,-.59,;-4.99,.63,;-3.39,-1.17,;-2.19,-.22,;-.95,.32,;-1,2.05,;.12,3.07,;-1.2,2.69,;-1.2,1.02,;.34,.44,;1.56,1.02,;2.78,1.14,;1.56,2.59,;.56,-.22,;-14.62,1.86,;-13.66,2.63,;-16.06,2.43,)| Show InChI InChI=1S/C27H32ClN5O3/c28-20-12-17(25(29)34)4-5-22(20)32-6-8-33(9-7-32)23-3-1-2-21(30-23)26(35)31-24-18-10-16-11-19(24)15-27(36,13-16)14-18/h1-5,12,16,18-19,24,36H,6-11,13-15H2,(H2,29,34)(H,31,35)/t16?,18?,19?,24-,27-	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	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay				Bioorg Med Chem Lett 25: 1679-83 (2015) Article DOI: 10.1016/j.bmcl.2015.03.003 BindingDB Entry DOI: 10.7270/Q2X3504Q
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50458131 (CHEMBL4212398) Show SMILES OP(O)(=O)Cc1csc(NC(=O)C2CCN(CC2)C(=O)OCc2cc(Cl)cc(Cl)c2)n1 Show InChI InChI=1S/C18H20Cl2N3O6PS/c19-13-5-11(6-14(20)7-13)8-29-18(25)23-3-1-12(2-4-23)16(24)22-17-21-15(10-31-17)9-30(26,27)28/h5-7,10,12H,1-4,8-9H2,(H,21,22,24)(H2,26,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of human ENPP2 using FS3 as substrate measured every 5 mins for 30 mins by fluorescence assay				Eur J Med Chem 148: 397-409 (2018) Article DOI: 10.1016/j.ejmech.2018.02.049 BindingDB Entry DOI: 10.7270/Q2VH5RGT
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM489351 (Example 10-8 | US10961242, Compound 68 | US1154888...) Show SMILES CCN1CC(C1)Oc1nn(CC(=O)N2CCc3[nH]nnc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1 Show InChI InChI=1S/C28H32N10O2/c1-2-36-13-22(14-36)40-27-23(15-38(34-27)17-26(39)37-8-7-24-25(16-37)33-35-32-24)20-11-29-28(30-12-20)31-21-9-18-5-3-4-6-19(18)10-21/h3-6,11-12,15,21-22H,2,7-10,13-14,16-17H2,1H3,(H,29,30,31)(H,32,33,35)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2F76HDX
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Mus musculus (mouse))	BDBM50066892 (CHEMBL3401681) Show SMILES C[C@@H]1CN(CCN1c1cccc(n1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1ccc(cc1)S(C)(=O)=O |r,wU:23.26,1.0,wD:16.17,TLB:20:19:26:22.21.16,20:21:25.19.18:26,16:17:25:22.20.21,THB:16:21:25:18.17.26,15:16:25.19.18:26,(-9.36,.93,;-10.32,.16,;-11.76,.73,;-12.96,-.23,;-12.74,-1.75,;-11.31,-2.32,;-10.1,-1.36,;-8.67,-1.93,;-8.45,-3.45,;-7.01,-4.02,;-5.81,-3.07,;-6.03,-1.55,;-7.46,-.98,;-4.82,-.59,;-4.99,.63,;-3.39,-1.17,;-2.19,-.22,;-.95,.32,;-1,2.05,;.12,3.07,;-1.2,2.69,;-1.2,1.02,;.34,.44,;1.56,1.02,;2.78,1.14,;1.56,2.59,;.56,-.22,;-14.4,.34,;-15.6,-.61,;-17.03,-.04,;-17.26,1.48,;-16.05,2.43,;-14.62,1.86,;-18.69,2.05,;-19.83,2.51,;-19.66,1.29,;-18.87,3.27,)| Show InChI InChI=1S/C28H36N4O4S/c1-18-17-31(22-6-8-23(9-7-22)37(2,35)36)10-11-32(18)25-5-3-4-24(29-25)27(33)30-26-20-12-19-13-21(26)16-28(34,14-19)15-20/h3-9,18-21,26,34H,10-17H2,1-2H3,(H,30,33)/t18-,19?,20?,21?,26-,28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Seoul National University Curated by ChEMBL					Assay Description Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay				Bioorg Med Chem Lett 25: 1679-83 (2015) Article DOI: 10.1016/j.bmcl.2015.03.003 BindingDB Entry DOI: 10.7270/Q2X3504Q
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50458127 (CHEMBL4211269) Show SMILES OP(O)(=O)Cc1ccc(NC(=O)C2CCN(CC2)C(=O)OCc2cccc(Cl)c2)cc1 Show InChI InChI=1S/C21H24ClN2O6P/c22-18-3-1-2-16(12-18)13-30-21(26)24-10-8-17(9-11-24)20(25)23-19-6-4-15(5-7-19)14-31(27,28)29/h1-7,12,17H,8-11,13-14H2,(H,23,25)(H2,27,28,29)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Chungnam National University Curated by ChEMBL					Assay Description Inhibition of human ENPP2 using FS3 as substrate measured every 5 mins for 30 mins by fluorescence assay				Eur J Med Chem 148: 397-409 (2018) Article DOI: 10.1016/j.ejmech.2018.02.049 BindingDB Entry DOI: 10.7270/Q2VH5RGT
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM489342 (Example 9 | US10961242, Compound 60) Show SMILES O=C(Cn1cnc(c1)-c1cnc(NC2Cc3ccccc3C2)nc1)N1CCc2[nH]nnc2C1 Show InChI InChI=1S/C23H23N9O/c33-22(32-6-5-19-21(12-32)29-30-28-19)13-31-11-20(26-14-31)17-9-24-23(25-10-17)27-18-7-15-3-1-2-4-16(15)8-18/h1-4,9-11,14,18H,5-8,12-13H2,(H,24,25,27)(H,28,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
LegoChem Biosciences, Inc. US Patent					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				US Patent US10961242 (2021) BindingDB Entry DOI: 10.7270/Q27084JN
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM582907 (2-(4-{2-[(2,3-dihydro-1H-inden-2-yl)amino]pyrimidi...) Show SMILES C1C(Cc2ccccc12)Nc1ncc(cn1)-c1cn(cn1)C(c1ccccc1)(c1ccccc1)c1ccccc1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2F76HDX
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM489348 (Example 10-6 | US10961242, Compound 66 | US1154888...) Show SMILES O=C(Cn1cc(c(OCCN2CCOCC2)n1)-c1cnc(NC2Cc3ccccc3C2)nc1)N1CCc2[nH]nnc2C1 Show InChI InChI=1S/C29H34N10O3/c40-27(38-6-5-25-26(18-38)34-36-33-25)19-39-17-24(28(35-39)42-12-9-37-7-10-41-11-8-37)22-15-30-29(31-16-22)32-23-13-20-3-1-2-4-21(20)14-23/h1-4,15-17,23H,5-14,18-19H2,(H,30,31,32)(H,33,34,36)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
LegoChem Biosciences, Inc. US Patent					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				US Patent US10961242 (2021) BindingDB Entry DOI: 10.7270/Q27084JN
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50060491 (CHEMBL3394404) Show SMILES OCC1CCN(CC1)c1cccc(n1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:17.18,wD:24.27,TLB:16:17:19:26.24.27,25:24:19:21.17.22,17:18:23.21.22:26,THB:23:22:19:26.24.27,23:24:19:21.17.22,17:22:26:18.19.27,(-12.9,-.48,;-12.73,-1.7,;-11.31,-2.29,;-11.09,-3.81,;-9.66,-4.39,;-8.45,-3.44,;-8.66,-1.92,;-10.09,-1.34,;-7.02,-4.02,;-6.8,-5.54,;-5.38,-6.12,;-4.16,-5.17,;-4.38,-3.64,;-5.81,-3.07,;-3.17,-2.69,;-2.02,-3.15,;-3.39,-1.16,;-2.19,-.22,;-1.2,1.02,;-1.2,2.69,;.12,3.07,;-1,2.05,;-.95,.32,;.56,-.22,;1.56,1.02,;2.78,1.14,;1.56,2.59,;.34,.44,)| Show InChI InChI=1S/C22H31N3O3/c26-13-14-4-6-25(7-5-14)19-3-1-2-18(23-19)21(27)24-20-16-8-15-9-17(20)12-22(28,10-15)11-16/h1-3,14-17,20,26,28H,4-13H2,(H,24,27)/t15?,16?,17?,20-,22-	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	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Republic of Korea; Research Institute of Pharmaceutical Science and College of Pharmacy Curated by ChEMBL					Assay Description Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction				Bioorg Med Chem Lett 25: 695-700 (2015) Article DOI: 10.1016/j.bmcl.2014.11.074 BindingDB Entry DOI: 10.7270/Q24B32ZT
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM489348 (Example 10-6 | US10961242, Compound 66 | US1154888...) Show SMILES O=C(Cn1cc(c(OCCN2CCOCC2)n1)-c1cnc(NC2Cc3ccccc3C2)nc1)N1CCc2[nH]nnc2C1 Show InChI InChI=1S/C29H34N10O3/c40-27(38-6-5-25-26(18-38)34-36-33-25)19-39-17-24(28(35-39)42-12-9-37-7-10-41-11-8-37)22-15-30-29(31-16-22)32-23-13-20-3-1-2-4-21(20)14-23/h1-4,15-17,23H,5-14,18-19H2,(H,30,31,32)(H,33,34,36)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Two-fold dilution of each test compound solution (10 μM, 100% dimethyl sulfoxide) is carried out on 96-well V bottom plate (Costar 3363). After ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2F76HDX
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 1720 total )  |  Next  |  Last  >>

Jump to: