Compile Data Set for Download or QSAR

Found 29 hits with Last Name = 'hua' and Initial = 'dh'   

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
N(4)-(beta-N-acetylglucosaminyl)-L-asparaginase (Homo sapiens (Human))	BDBM85476 (GlcNAc-Asn analogue, 12) Show SMILES CC(=O)NC1C(O)C(O)C(CO)OC1NC(=O)CBr Show InChI InChI=1S/C10H17BrN2O6/c1-4(15)12-7-9(18)8(17)5(3-14)19-10(7)13-6(16)2-11/h5,7-10,14,17-18H,2-3H2,1H3,(H,12,15)(H,13,16)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.60E+5	-19.3	n/a	n/a	n/a	n/a	n/a	5.8	37
University of North Carolina					Assay Description Glycosylasparaginase activity was measured in citrate-phosphate buffer at pH 5.8 at 37 C. N-Acetyl-D-glucosamine released during the reaction was me...				J Enzym Inhib 16: 269-74 (2001) Article DOI: 10.1080/14756360109162375 BindingDB Entry DOI: 10.7270/Q2P55M2S
					More data for this Ligand-Target Pair
N(4)-(beta-N-acetylglucosaminyl)-L-asparaginase (Homo sapiens (Human))	BDBM18125 ((2S)-2-aminobutanedioic acid | Aspartate | CHEMBL2...) Show SMILES N[C@@H](CC(O)=O)C(O)=O Show InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	6.00E+5	-19.1	n/a	n/a	n/a	n/a	n/a	5.8	37
University of North Carolina					Assay Description Glycosylasparaginase activity was measured in citrate-phosphate buffer at pH 5.8 at 37 C. N-Acetyl-D-glucosamine released during the reaction was me...				J Enzym Inhib 16: 269-74 (2001) Article DOI: 10.1080/14756360109162375 BindingDB Entry DOI: 10.7270/Q2P55M2S
					More data for this Ligand-Target Pair
N(4)-(beta-N-acetylglucosaminyl)-L-asparaginase (Homo sapiens (Human))	BDBM85475 (GlcNAc-Asn analogue, 11) Show SMILES CC(=O)NC1C(O)C(O)C(CO)OC1NC(=O)CCl Show InChI InChI=1S/C10H17ClN2O6/c1-4(15)12-7-9(18)8(17)5(3-14)19-10(7)13-6(16)2-11/h5,7-10,14,17-18H,2-3H2,1H3,(H,12,15)(H,13,16)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.40E+5	-19.0	n/a	n/a	n/a	n/a	n/a	5.8	37
University of North Carolina					Assay Description Glycosylasparaginase activity was measured in citrate-phosphate buffer at pH 5.8 at 37 C. N-Acetyl-D-glucosamine released during the reaction was me...				J Enzym Inhib 16: 269-74 (2001) Article DOI: 10.1080/14756360109162375 BindingDB Entry DOI: 10.7270/Q2P55M2S
					More data for this Ligand-Target Pair
N(4)-(beta-N-acetylglucosaminyl)-L-asparaginase (Homo sapiens (Human))	BDBM85472 (D,L-2-Methylsuccinic acid, 5) Show SMILES CC(CC(O)=O)C(O)=O Show InChI InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	7.00E+5	-18.7	n/a	n/a	n/a	n/a	n/a	5.8	37
University of North Carolina					Assay Description Glycosylasparaginase activity was measured in citrate-phosphate buffer at pH 5.8 at 37 C. N-Acetyl-D-glucosamine released during the reaction was me...				J Enzym Inhib 16: 269-74 (2001) Article DOI: 10.1080/14756360109162375 BindingDB Entry DOI: 10.7270/Q2P55M2S
					More data for this Ligand-Target Pair
N(4)-(beta-N-acetylglucosaminyl)-L-asparaginase (Homo sapiens (Human))	BDBM85474 (GlcNAc-Asn analogue, 10) Show SMILES CC(=O)NC1C(O)C(O)C(CO)OC1NC(=O)CN Show InChI InChI=1S/C10H19N3O6/c1-4(15)12-7-9(18)8(17)5(3-14)19-10(7)13-6(16)2-11/h5,7-10,14,17-18H,2-3,11H2,1H3,(H,12,15)(H,13,16)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	7.50E+5	-18.6	n/a	n/a	n/a	n/a	n/a	5.8	37
University of North Carolina					Assay Description Glycosylasparaginase activity was measured in citrate-phosphate buffer at pH 5.8 at 37 C. N-Acetyl-D-glucosamine released during the reaction was me...				J Enzym Inhib 16: 269-74 (2001) Article DOI: 10.1080/14756360109162375 BindingDB Entry DOI: 10.7270/Q2P55M2S
					More data for this Ligand-Target Pair
N(4)-(beta-N-acetylglucosaminyl)-L-asparaginase (Homo sapiens (Human))	BDBM85077 (3-Phosphono-D,L-2-aminopropionic acid, 7 | CAS_230...) Show SMILES NC(CP(O)(O)=O)C(O)=O Show InChI InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	9.00E+5	-18.1	n/a	n/a	n/a	n/a	n/a	5.8	37
University of North Carolina					Assay Description Glycosylasparaginase activity was measured in citrate-phosphate buffer at pH 5.8 at 37 C. N-Acetyl-D-glucosamine released during the reaction was me...				J Enzym Inhib 16: 269-74 (2001) Article DOI: 10.1080/14756360109162375 BindingDB Entry DOI: 10.7270/Q2P55M2S
					More data for this Ligand-Target Pair
N(4)-(beta-N-acetylglucosaminyl)-L-asparaginase (Homo sapiens (Human))	BDBM85473 (L-Cysteic acid, 8 | L-cysteic acid) Show SMILES NC(CS(O)(=O)=O)C(O)=O Show InChI InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.40E+6	-16.9	n/a	n/a	n/a	n/a	n/a	5.8	37
University of North Carolina					Assay Description Glycosylasparaginase activity was measured in citrate-phosphate buffer at pH 5.8 at 37 C. N-Acetyl-D-glucosamine released during the reaction was me...				J Enzym Inhib 16: 269-74 (2001) Article DOI: 10.1080/14756360109162375 BindingDB Entry DOI: 10.7270/Q2P55M2S
					More data for this Ligand-Target Pair
N(4)-(beta-N-acetylglucosaminyl)-L-asparaginase (Homo sapiens (Human))	BDBM85471 (L-2-bromosuccinic acid, 4) Show SMILES OC(=O)CC(Br)C(O)=O Show InChI InChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents	Article PubMed	2.70E+6	-15.3	n/a	n/a	n/a	n/a	n/a	5.8	37
University of North Carolina					Assay Description Glycosylasparaginase activity was measured in citrate-phosphate buffer at pH 5.8 at 37 C. N-Acetyl-D-glucosamine released during the reaction was me...				J Enzym Inhib 16: 269-74 (2001) Article DOI: 10.1080/14756360109162375 BindingDB Entry DOI: 10.7270/Q2P55M2S
					More data for this Ligand-Target Pair
N(4)-(beta-N-acetylglucosaminyl)-L-asparaginase (Homo sapiens (Human))	BDBM26121 (SUCCINIC ACID | Substrate analogue, 11 | Succinate...) Show SMILES OC(=O)CCC(O)=O Show InChI InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	5.00E+6	-13.7	n/a	n/a	n/a	n/a	n/a	5.8	37
University of North Carolina					Assay Description Glycosylasparaginase activity was measured in citrate-phosphate buffer at pH 5.8 at 37 C. N-Acetyl-D-glucosamine released during the reaction was me...				J Enzym Inhib 16: 269-74 (2001) Article DOI: 10.1080/14756360109162375 BindingDB Entry DOI: 10.7270/Q2P55M2S
					More data for this Ligand-Target Pair
N(4)-(beta-N-acetylglucosaminyl)-L-asparaginase (Homo sapiens (Human))	BDBM85470 (L-2-Chlorosuccinic acid, 3) Show SMILES OC(=O)CC(Cl)C(O)=O Show InChI InChI=1S/C4H5ClO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents	Article PubMed	7.70E+6	-12.5	n/a	n/a	n/a	n/a	n/a	5.8	37
University of North Carolina					Assay Description Glycosylasparaginase activity was measured in citrate-phosphate buffer at pH 5.8 at 37 C. N-Acetyl-D-glucosamine released during the reaction was me...				J Enzym Inhib 16: 269-74 (2001) Article DOI: 10.1080/14756360109162375 BindingDB Entry DOI: 10.7270/Q2P55M2S
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50108104 (CHEMBL3601500) Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(COC(=O)\C=C\c3ccc(O)c(O)c3)C2=CC[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O |r,t:29| Show InChI InChI=1S/C39H52O7/c1-34(2)17-18-38(33(44)45)19-20-39(23-46-32(43)12-8-24-7-10-27(40)28(41)21-24)25(26(38)22-34)9-11-30-36(5)15-14-31(42)35(3,4)29(36)13-16-37(30,39)6/h7-10,12,21,26,29-30,40-41H,11,13-20,22-23H2,1-6H3,(H,44,45)/b12-8+/t26-,29-,30+,36-,37+,38-,39-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Kansas State University Curated by ChEMBL					Assay Description Antagonist activity at endothelin A receptor in rat A7r5 cells assessed as inhibition of ET-1-induced increase in cytosolic free Ca2+ level treated 1...				Bioorg Med Chem 23: 5985-98 (2015) Article DOI: 10.1016/j.bmc.2015.06.055 BindingDB Entry DOI: 10.7270/Q2862J7P
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (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	PDB Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Kansas State University Curated by ChEMBL					Assay Description Inhibition of GSK3beta (unknown origin) assessed as luminescence intensity by luminometry				Bioorg Med Chem Lett 24: 3392-7 (2014) Article DOI: 10.1016/j.bmcl.2014.05.085 BindingDB Entry DOI: 10.7270/Q2T72K25
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50046523 (CHEMBL495039) Show SMILES COc1cc(NCCCN)c2nccc(C)c2c1Oc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C21H22F3N3O2/c1-13-7-10-27-19-16(26-9-4-8-25)12-17(28-2)20(18(13)19)29-15-6-3-5-14(11-15)21(22,23)24/h3,5-7,10-12,26H,4,8-9,25H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Kansas State University Curated by ChEMBL					Assay Description Inhibition of GSK3beta (unknown origin) assessed as luminescence intensity by luminometry				Bioorg Med Chem Lett 24: 3392-7 (2014) Article DOI: 10.1016/j.bmcl.2014.05.085 BindingDB Entry DOI: 10.7270/Q2T72K25
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50108104 (CHEMBL3601500) Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(COC(=O)\C=C\c3ccc(O)c(O)c3)C2=CC[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O |r,t:29| Show InChI InChI=1S/C39H52O7/c1-34(2)17-18-38(33(44)45)19-20-39(23-46-32(43)12-8-24-7-10-27(40)28(41)21-24)25(26(38)22-34)9-11-30-36(5)15-14-31(42)35(3,4)29(36)13-16-37(30,39)6/h7-10,12,21,26,29-30,40-41H,11,13-20,22-23H2,1-6H3,(H,44,45)/b12-8+/t26-,29-,30+,36-,37+,38-,39-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	66	n/a	n/a	n/a	n/a	n/a	n/a
Kansas State University Curated by ChEMBL					Assay Description Antagonist activity at endothelin A receptor in Wistar rat thoracic aorta strips assessed as inhibition of ET1-induced vasoconstriction preincubated ...				Bioorg Med Chem 23: 5985-98 (2015) Article DOI: 10.1016/j.bmc.2015.06.055 BindingDB Entry DOI: 10.7270/Q2862J7P
					More data for this Ligand-Target Pair
Sterol O-acyltransferase 1 (Homo sapiens (Human))	BDBM50005944 (2,2-Dimethyl-dodecanoic acid (2,4,6-trimethoxy-phe...) Show SMILES CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC Show InChI InChI=1S/C23H39NO4/c1-7-8-9-10-11-12-13-14-15-23(2,3)22(25)24-21-19(27-5)16-18(26-4)17-20(21)28-6/h16-17H,7-15H2,1-6H3,(H,24,25)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Kansas State University Curated by ChEMBL					Assay Description Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay				J Med Chem 55: 8969-73 (2012) Article DOI: 10.1021/jm3012189 BindingDB Entry DOI: 10.7270/Q2000370
					More data for this Ligand-Target Pair				3D Structure (crystal)
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM50273967 (CHEMBL2441741) Show SMILES [H][C@@]1(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)OCc2ccccc2)C=O)CCNC1=O |r| Show InChI InChI=1S/C34H40N4O6/c1-22(2)17-29(32(41)36-27(20-39)18-26-15-16-35-31(26)40)37-33(42)30(38-34(43)44-21-23-9-4-3-5-10-23)19-25-13-8-12-24-11-6-7-14-28(24)25/h3-14,20,22,26-27,29-30H,15-19,21H2,1-2H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t26-,27-,29-,30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Kansas State University Curated by ChEMBL					Assay Description Inhibition of SARS coronavirus 3C-like protease by FRET assay				Bioorg Med Chem Lett 23: 6317-20 (2013) Article DOI: 10.1016/j.bmcl.2013.09.070 BindingDB Entry DOI: 10.7270/Q2VX0KG0
					More data for this Ligand-Target Pair
Sterol O-acyltransferase 1 (Homo sapiens (Human))	BDBM50397451 (CHEMBL2170736) Show SMILES CC(CNCc1ccc(O)cc1)[C@H]1CCC2=Cc3c(O[C@H]2C1)cc(C)oc3=O |r,t:16| Show InChI InChI=1S/C23H27NO4/c1-14(12-24-13-16-3-7-19(25)8-4-16)17-5-6-18-10-20-22(28-21(18)11-17)9-15(2)27-23(20)26/h3-4,7-10,14,17,21,24-25H,5-6,11-13H2,1-2H3/t14?,17-,21-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Kansas State University Curated by ChEMBL					Assay Description Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay				J Med Chem 55: 8969-73 (2012) Article DOI: 10.1021/jm3012189 BindingDB Entry DOI: 10.7270/Q2000370
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM50494125 (CHEMBL2441745) Show SMILES [H][C@@]1(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)OCc2ccccc2)C(=O)C(=O)NC(C)C)CCNC1=O |r| Show InChI InChI=1S/C38H47N5O7/c1-23(2)19-31(35(46)41-30(21-28-17-18-39-34(28)45)33(44)37(48)40-24(3)4)42-36(47)32(43-38(49)50-22-25-11-6-5-7-12-25)20-27-15-10-14-26-13-8-9-16-29(26)27/h5-16,23-24,28,30-32H,17-22H2,1-4H3,(H,39,45)(H,40,48)(H,41,46)(H,42,47)(H,43,49)/t28-,30-,31-,32-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	610	n/a	n/a	n/a	n/a	n/a	n/a
Kansas State University Curated by ChEMBL					Assay Description Inhibition of SARS coronavirus 3C-like protease by FRET assay				Bioorg Med Chem Lett 23: 6317-20 (2013) Article DOI: 10.1016/j.bmcl.2013.09.070 BindingDB Entry DOI: 10.7270/Q2VX0KG0
					More data for this Ligand-Target Pair
Sterol O-acyltransferase 1 (Homo sapiens (Human))	BDBM50397448 (CHEMBL2170728) Show SMILES CC(CNCc1ccc(O)c2ccccc12)[C@H]1CCC2=Cc3c(O[C@H]2C1)cc(C)oc3=O |r,t:21| Show InChI InChI=1S/C27H29NO4/c1-16(14-28-15-20-9-10-24(29)22-6-4-3-5-21(20)22)18-7-8-19-12-23-26(32-25(19)13-18)11-17(2)31-27(23)30/h3-6,9-12,16,18,25,28-29H,7-8,13-15H2,1-2H3/t16?,18-,25-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
Kansas State University Curated by ChEMBL					Assay Description Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay				J Med Chem 55: 8969-73 (2012) Article DOI: 10.1021/jm3012189 BindingDB Entry DOI: 10.7270/Q2000370
					More data for this Ligand-Target Pair
Sterol O-acyltransferase 1 (Homo sapiens (Human))	BDBM50397452 (CHEMBL520938) Show SMILES CC(Cn1cnc(N)c2ncnc12)[C@H]1CCC2=Cc3c(O[C@H]2C1)cc(C)oc3=O |r,t:18| Show InChI InChI=1S/C21H23N5O3/c1-11(8-26-10-25-19(22)18-20(26)24-9-23-18)13-3-4-14-6-15-17(29-16(14)7-13)5-12(2)28-21(15)27/h5-6,9-11,13,16H,3-4,7-8,22H2,1-2H3/t11?,13-,16-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Kansas State University Curated by ChEMBL					Assay Description Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay				J Med Chem 55: 8969-73 (2012) Article DOI: 10.1021/jm3012189 BindingDB Entry DOI: 10.7270/Q2000370
					More data for this Ligand-Target Pair
Sterol O-acyltransferase 1 (Homo sapiens (Human))	BDBM50397450 (CHEMBL2170821) Show SMILES CC(CNCc1ccc(CO)cc1)[C@H]1CCC2=Cc3c(O[C@H]2C1)cc(C)oc3=O |r,t:17| Show InChI InChI=1S/C24H29NO4/c1-15(12-25-13-17-3-5-18(14-26)6-4-17)19-7-8-20-10-21-23(29-22(20)11-19)9-16(2)28-24(21)27/h3-6,9-10,15,19,22,25-26H,7-8,11-14H2,1-2H3/t15?,19-,22-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Kansas State University Curated by ChEMBL					Assay Description Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay				J Med Chem 55: 8969-73 (2012) Article DOI: 10.1021/jm3012189 BindingDB Entry DOI: 10.7270/Q2000370
					More data for this Ligand-Target Pair
Sterol O-acyltransferase 1 (Homo sapiens (Human))	BDBM50397449 (CHEMBL2170832) Show SMILES CC(CNCc1ccc(O)c(F)c1)[C@H]1CCC2=Cc3c(O[C@H]2C1)cc(C)oc3=O |r,t:17| Show InChI InChI=1S/C23H26FNO4/c1-13(11-25-12-15-3-6-20(26)19(24)8-15)16-4-5-17-9-18-22(29-21(17)10-16)7-14(2)28-23(18)27/h3,6-9,13,16,21,25-26H,4-5,10-12H2,1-2H3/t13?,16-,21-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Kansas State University Curated by ChEMBL					Assay Description Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay				J Med Chem 55: 8969-73 (2012) Article DOI: 10.1021/jm3012189 BindingDB Entry DOI: 10.7270/Q2000370
					More data for this Ligand-Target Pair
Genome polyprotein (Coxsackievirus B3 (strain Nancy))	BDBM50436488 (CHEMBL2397338) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2cn(CCCNC(=O)CC[C@H](NC1=O)C=O)nn2)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C27H37N7O6/c1-18(2)13-22-25(37)29-20(16-35)9-10-24(36)28-11-6-12-34-15-21(32-33-34)14-23(26(38)30-22)31-27(39)40-17-19-7-4-3-5-8-19/h3-5,7-8,15-16,18,20,22-23H,6,9-14,17H2,1-2H3,(H,28,36)(H,29,37)(H,30,38)(H,31,39)/t20-,22-,23-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University Curated by ChEMBL					Assay Description Inhibition of Coxsackievirus B3 Nancy 3Cpro				Bioorg Med Chem Lett 23: 3709-12 (2013) Article DOI: 10.1016/j.bmcl.2013.05.021 BindingDB Entry DOI: 10.7270/Q22Z16XV
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50046524 (CHEMBL3311235) Show SMILES COc1cc(NCc2ccc(O)cc2)c2nccc(C)c2c1Oc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C25H21F3N2O3/c1-15-10-11-29-23-20(30-14-16-6-8-18(31)9-7-16)13-21(32-2)24(22(15)23)33-19-5-3-4-17(12-19)25(26,27)28/h3-13,30-31H,14H2,1-2H3	PDB MMDB 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	2.40E+5	n/a	n/a	n/a	n/a	n/a	n/a
Kansas State University Curated by ChEMBL					Assay Description Inhibition of GSK3beta (unknown origin) assessed as luminescence intensity by luminometry				Bioorg Med Chem Lett 24: 3392-7 (2014) Article DOI: 10.1016/j.bmcl.2014.05.085 BindingDB Entry DOI: 10.7270/Q2T72K25
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50046525 (CHEMBL3311239) Show SMILES COc1cc(NCc2cccc3cccnc23)c2nccc(C)c2c1Oc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C28H22F3N3O2/c1-17-11-13-33-26-22(34-16-19-7-3-6-18-8-5-12-32-25(18)19)15-23(35-2)27(24(17)26)36-21-10-4-9-20(14-21)28(29,30)31/h3-15,34H,16H2,1-2H3	PDB MMDB 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	4.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Kansas State University Curated by ChEMBL					Assay Description Inhibition of GSK3beta (unknown origin) assessed as luminescence intensity by luminometry				Bioorg Med Chem Lett 24: 3392-7 (2014) Article DOI: 10.1016/j.bmcl.2014.05.085 BindingDB Entry DOI: 10.7270/Q2T72K25
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50046526 (CHEMBL3311242) Show SMILES Cc1ccnc2c(NCc3ccc(O)cc3)cc(O)c(Oc3cccc(c3)C(F)(F)F)c12 Show InChI InChI=1S/C24H19F3N2O3/c1-14-9-10-28-22-19(29-13-15-5-7-17(30)8-6-15)12-20(31)23(21(14)22)32-18-4-2-3-16(11-18)24(25,26)27/h2-12,29-31H,13H2,1H3	PDB MMDB 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	7.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Kansas State University Curated by ChEMBL					Assay Description Inhibition of GSK3beta (unknown origin) assessed as luminescence intensity by luminometry				Bioorg Med Chem Lett 24: 3392-7 (2014) Article DOI: 10.1016/j.bmcl.2014.05.085 BindingDB Entry DOI: 10.7270/Q2T72K25
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50254160 (CHEMBL4062601) Show SMILES [H][C@]12C[C@@H](CCCC(C)(C)O)[C@@]1(O)[C@@]1(C)CC[C@]3([H])c4ccc(O)cc4CC[C@@]3([H])[C@]1([H])C2 |r| Show InChI InChI=1S/C26H38O3/c1-24(2,28)11-4-5-17-14-18-15-23-22-8-6-16-13-19(27)7-9-20(16)21(22)10-12-25(23,3)26(17,18)29/h7,9,13,17-18,21-23,27-29H,4-6,8,10-12,14-15H2,1-3H3/t17-,18-,21-,22-,23+,25+,26+/m1/s1	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	n/a	n/a	4.10E+3	n/a	n/a	n/a	n/a
Graduate School of Pharmaceutical Sciences, Kyoto University, Yoshida, Sakyo-ku, Kyoto 606-8501, Japan. Curated by ChEMBL					Assay Description Agonist activity at vitamin D receptor (unknown origin) expressed in HEK293 cells co-expressing pCMX-RXRalpha and pCMX-beta-galactosidase assessed as...				Bioorg Med Chem Lett 27: 3408-3411 (2017) Article DOI: 10.1016/j.bmcl.2017.05.089 BindingDB Entry DOI: 10.7270/Q2X350WK
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50254164 (CHEMBL4075325) Show SMILES [H][C@@]12CC[C@@]3(C[C@H]3CCCC(C)(C)O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] |r| Show InChI InChI=1S/C26H38O2/c1-24(2,28)12-4-5-18-16-26(18)14-11-23-22-8-6-17-15-19(27)7-9-20(17)21(22)10-13-25(23,26)3/h7,9,15,18,21-23,27-28H,4-6,8,10-14,16H2,1-3H3/t18-,21-,22-,23+,25+,26+/m1/s1	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	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a
Graduate School of Pharmaceutical Sciences, Kyoto University, Yoshida, Sakyo-ku, Kyoto 606-8501, Japan. Curated by ChEMBL					Assay Description Agonist activity at vitamin D receptor (unknown origin) expressed in HEK293 cells co-expressing pCMX-RXRalpha and pCMX-beta-galactosidase assessed as...				Bioorg Med Chem Lett 27: 3408-3411 (2017) Article DOI: 10.1016/j.bmcl.2017.05.089 BindingDB Entry DOI: 10.7270/Q2X350WK
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50254165 (CHEMBL4080769) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCc4cc(O)ccc4[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O |r| Show InChI InChI=1S/C26H40O2/c1-17(6-5-14-25(2,3)28)23-11-12-24-22-9-7-18-16-19(27)8-10-20(18)21(22)13-15-26(23,24)4/h8,10,16-17,21-24,27-28H,5-7,9,11-15H2,1-4H3/t17-,21-,22-,23-,24+,26-/m1/s1	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	n/a	n/a	850	n/a	n/a	n/a	n/a
Graduate School of Pharmaceutical Sciences, Kyoto University, Yoshida, Sakyo-ku, Kyoto 606-8501, Japan. Curated by ChEMBL					Assay Description Agonist activity at vitamin D receptor (unknown origin) expressed in HEK293 cells co-expressing pCMX-RXRalpha and pCMX-beta-galactosidase assessed as...				Bioorg Med Chem Lett 27: 3408-3411 (2017) Article DOI: 10.1016/j.bmcl.2017.05.089 BindingDB Entry DOI: 10.7270/Q2X350WK
					More data for this Ligand-Target Pair