Compile Data Set for Download or QSAR

Found 11843 hits with Last Name = 'lu' and Initial = 'f'   

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
Prothrombin (Homo sapiens (Human))	BDBM50147818 ((2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-...) Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O Show InChI InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50147824 (2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...) Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1 Show InChI InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.00150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50388434 (CHEMBL605525) Show SMILES [#6]-[#6@@H](-[#6]-[#6]-[#6]C([#6])([#6])[#8])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1\[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+/t18-,22+,23-,24+,25+,27+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.00700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcription...				J Med Chem 53: 8642-9 (2010) Article DOI: 10.1021/jm1010447 BindingDB Entry DOI: 10.7270/Q23B61D2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Vitamin D3 receptor (Rattus norvegicus)	BDBM50417515 (CHEMBL1630755) Show SMILES [#6]-[#6@@H](-[#8])-[#6]-[#6]-[#6]-[#6@H](-[#6])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C26H42O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-18,22-25,27-29H,3,5-9,12-16H2,1-2,4H3/b21-11+/t17-,18+,22+,23-,24+,25+,26+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcription...				J Med Chem 53: 8642-9 (2010) Article DOI: 10.1021/jm1010447 BindingDB Entry DOI: 10.7270/Q23B61D2
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147793 (CHEMBL323583 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...) Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1nccn(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O Show InChI InChI=1S/C21H18ClF2N9O3/c22-15-4-5-16(32-13-28-29-30-32)14(9-15)10-26-18(34)11-31-8-6-25-19(20(31)35)27-12-21(23,24)17-3-1-2-7-33(17)36/h1-9,13H,10-12H2,(H,25,27)(H,26,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147788 (CHEMBL103874 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...) Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C23H22ClN7O4S/c1-16-7-9-20(27-36(34,35)14-17-5-3-2-4-6-17)23(33)30(16)13-22(32)25-12-18-11-19(24)8-10-21(18)31-15-26-28-29-31/h2-11,15,27H,12-14H2,1H3,(H,25,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50135183 (CHEMBL3745798) Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6]-[#6]C(F)(F)C([#6])([#6])[#8] |r| Show InChI InChI=1S/C26H42F2O3/c1-17(11-13-26(27,28)24(2,3)31)22-9-10-23-19(6-5-12-25(22,23)4)8-7-18-14-20(29)16-21(30)15-18/h7-8,17,20-23,29-31H,5-6,9-16H2,1-4H3/b19-8+/t17-,20-,21-,22-,23+,25-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by scintillation counter				J Med Chem 58: 9731-41 (2015) Article DOI: 10.1021/acs.jmedchem.5b01564 BindingDB Entry DOI: 10.7270/Q2JW8GQS
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50388439 (CHEMBL2059272) Show SMILES [#6]-[#6@@H](-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)C([#6])([#6])[#6]-[#6]C([#6])([#6])[#8] |r| Show InChI InChI=1S/C29H48O3/c1-19-25(30)17-21(18-26(19)31)10-11-22-9-8-14-29(7)23(12-13-24(22)29)20(2)27(3,4)15-16-28(5,6)32/h10-11,20,23-26,30-32H,1,8-9,12-18H2,2-7H3/b22-11+/t20-,23+,24-,25+,26+,29+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight incubation by scintillation counting				J Med Chem 55: 4352-66 (2012) Article DOI: 10.1021/jm300187x BindingDB Entry DOI: 10.7270/Q2PK0H71
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50417519 (CHEMBL1630759) Show SMILES C[C@@H](O)CCC[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1 |r,wU:22.24,11.10,16.18,8.7,6.6,1.1,wD:26.28,(1.96,-41.79,;.6,-42.52,;.6,-44.06,;-.7,-41.71,;-2.06,-42.44,;-3.37,-41.62,;-4.73,-42.35,;-6.07,-41.6,;-4.71,-43.89,;-3.82,-45.14,;-4.73,-46.37,;-6.18,-45.89,;-7.5,-46.66,;-8.85,-45.89,;-8.84,-44.35,;-7.5,-43.58,;-6.17,-44.36,;-6.18,-42.82,;-7.5,-48.2,;-8.84,-48.97,;-8.84,-50.51,;-7.51,-51.29,;-7.51,-52.83,;-6.17,-53.6,;-8.84,-53.59,;-8.84,-55.13,;-10.17,-52.83,;-11.51,-53.6,;-10.17,-51.29,)| Show InChI InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11+/t17-,18+,19?,22+,23-,24+,25+,26+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcription...				J Med Chem 53: 8642-9 (2010) Article DOI: 10.1021/jm1010447 BindingDB Entry DOI: 10.7270/Q23B61D2
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50304585 ((20S)-1alpha,25-Dihydroxy-2-methylene-18,19-dinorv...) Show SMILES [#6]-[#6@@H](-[#6]-[#6]-[#6]C([#6])([#6])[#8])-[#6@H]-1-[#6]-[#6]-[#6@@H]2-[#6@@H]-1-[#6]-[#6]-[#6]\[#6]-2=[#6]/[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C26H42O3/c1-17(7-6-14-26(3,4)29)21-12-13-22-20(8-5-9-23(21)22)11-10-19-15-24(27)18(2)25(28)16-19/h10-11,17,21-25,27-29H,2,5-9,12-16H2,1,3-4H3/b20-11+/t17-,21+,22-,23+,24+,25+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of radiolabeled 1alpha,25-(OH)2D3 from rat recombinant full length VDR				Bioorg Med Chem 17: 7658-69 (2009) Article DOI: 10.1016/j.bmc.2009.09.047 BindingDB Entry DOI: 10.7270/Q26T0MQM
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50135182 (CHEMBL3746107) Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1)[#6@@H](-[#6])-[#6]-[#6]C(F)(F)C([#6])([#6])[#8] |r| Show InChI InChI=1S/C26H42F2O3/c1-17(11-13-26(27,28)24(2,3)31)22-9-10-23-19(6-5-12-25(22,23)4)8-7-18-14-20(29)16-21(30)15-18/h7-8,17,20-23,29-31H,5-6,9-16H2,1-4H3/b19-8+/t17-,20+,21+,22+,23-,25+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by scintillation counter				J Med Chem 58: 9731-41 (2015) Article DOI: 10.1021/acs.jmedchem.5b01564 BindingDB Entry DOI: 10.7270/Q2JW8GQS
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50135184 (CHEMBL3746058) Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@@H](-[#6])-[#6]-[#6]C(F)(F)C([#6])([#6])[#8] |r| Show InChI InChI=1S/C27H42F2O3/c1-17(12-14-27(28,29)25(3,4)32)21-10-11-22-20(7-6-13-26(21,22)5)9-8-19-15-23(30)18(2)24(31)16-19/h8-9,17,21-24,30-32H,2,6-7,10-16H2,1,3-5H3/b20-9+/t17-,21+,22-,23+,24+,26+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by scintillation counter				J Med Chem 58: 9731-41 (2015) Article DOI: 10.1021/acs.jmedchem.5b01564 BindingDB Entry DOI: 10.7270/Q2JW8GQS
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50135186 (CHEMBL1214620) Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6]-[#6]-[#6]C([#6])([#6])[#8] |r| Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+/t18-,22-,23+,24-,25-,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by scintillation counter				J Med Chem 58: 9731-41 (2015) Article DOI: 10.1021/acs.jmedchem.5b01564 BindingDB Entry DOI: 10.7270/Q2JW8GQS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50147809 (CHEMBL103342 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...) Show SMILES FC(F)(CNc1nccn(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1 Show InChI InChI=1S/C21H18ClF2N9O2/c22-15-4-5-16(33-13-29-30-31-33)14(9-15)10-27-18(34)11-32-8-7-26-19(20(32)35)28-12-21(23,24)17-3-1-2-6-25-17/h1-9,13H,10-12H2,(H,26,28)(H,27,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50200340 ((+/-)-huprine Y-HCl | (+/-)-huprineY hydrochloride...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1,THB:18:7:1.2.6:4,10:8:1.2.6:4| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Binding affinity to human AChE				J Med Chem 49: 6833-40 (2006) Article DOI: 10.1021/jm060945c BindingDB Entry DOI: 10.7270/Q29K4C1S
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50135185 (CHEMBL3746759) Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6]-[#6]C(F)(F)C([#6])([#6])[#8] |r| Show InChI InChI=1S/C27H42F2O3/c1-17(12-14-27(28,29)25(3,4)32)21-10-11-22-20(7-6-13-26(21,22)5)9-8-19-15-23(30)18(2)24(31)16-19/h8-9,17,21-24,30-32H,2,6-7,10-16H2,1,3-5H3/b20-9+/t17-,21-,22+,23-,24-,26-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by scintillation counter				J Med Chem 58: 9731-41 (2015) Article DOI: 10.1021/acs.jmedchem.5b01564 BindingDB Entry DOI: 10.7270/Q2JW8GQS
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50388440 (CHEMBL2059269) Show SMILES [#6]-[#6@H](-[#6]-[#6]C([#6])([#6])[#8])-[#6@H](-[#6])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C28H46O3/c1-18(13-15-27(4,5)31)19(2)23-11-12-24-22(8-7-14-28(23,24)6)10-9-21-16-25(29)20(3)26(30)17-21/h9-10,18-19,23-26,29-31H,3,7-8,11-17H2,1-2,4-6H3/b22-10+/t18-,19+,23-,24+,25-,26-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight incubation by scintillation counting				J Med Chem 55: 4352-66 (2012) Article DOI: 10.1021/jm300187x BindingDB Entry DOI: 10.7270/Q2PK0H71
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50200182 ((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...) Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by scintillation counter				J Med Chem 58: 9731-41 (2015) Article DOI: 10.1021/acs.jmedchem.5b01564 BindingDB Entry DOI: 10.7270/Q2JW8GQS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Alpha-2A adrenergic receptor (Homo sapiens (Human))	BDBM50514737 (CHEMBL4482861) Show SMILES CCOP(=O)(OCC)C1(N=CC2C1C(=O)N(C2=O)c1ccccc1)c1ccccc1 |c:9| Show InChI InChI=1S/C22H23N2O5P/c1-3-28-30(27,29-4-2)22(16-11-7-5-8-12-16)19-18(15-23-22)20(25)24(21(19)26)17-13-9-6-10-14-17/h5-15,18-19H,3-4H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0417	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Barcelona Curated by ChEMBL					Assay Description Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry				J Med Chem 63: 3610-3633 (2020) Article DOI: 10.1021/acs.jmedchem.9b02080 BindingDB Entry DOI: 10.7270/Q2FB569H
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147812 (2-{6-Chloro-3-[2,2-difluoro-2-(1-oxy-pyridin-2-yl)...) Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-n2cnnn2)c1=O Show InChI InChI=1S/C21H18ClF2N9O3/c22-17-10-26-19(27-12-21(23,24)16-7-3-4-8-33(16)36)20(35)31(17)11-18(34)25-9-14-5-1-2-6-15(14)32-13-28-29-30-32/h1-8,10,13H,9,11-12H2,(H,25,34)(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50200182 ((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...) Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR				Bioorg Med Chem 16: 8563-73 (2008) Article DOI: 10.1016/j.bmc.2008.08.011 BindingDB Entry DOI: 10.7270/Q20001X4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Alpha-2A adrenergic receptor (Homo sapiens (Human))	BDBM50514738 (CHEMBL4536304) Show SMILES CCOP(=O)(OCC)C1N=CC2C1C(=O)N(C2=O)c1ccc(OC)cc1 |c:9| Show InChI InChI=1S/C17H21N2O6P/c1-4-24-26(22,25-5-2)15-14-13(10-18-15)16(20)19(17(14)21)11-6-8-12(23-3)9-7-11/h6-10,13-15H,4-5H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0537	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Barcelona Curated by ChEMBL					Assay Description Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry				J Med Chem 63: 3610-3633 (2020) Article DOI: 10.1021/acs.jmedchem.9b02080 BindingDB Entry DOI: 10.7270/Q2FB569H
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50417520 (CHEMBL1630753) Show SMILES C[C@H](O)CCC[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C(=C)[C@H](O)C1=C |r| Show InChI InChI=1S/C27H42O3/c1-17(8-6-9-18(2)28)23-13-14-24-21(10-7-15-27(23,24)5)11-12-22-16-25(29)20(4)26(30)19(22)3/h11-12,17-18,23-26,28-30H,3-4,6-10,13-16H2,1-2,5H3/b21-11+,22-12-/t17-,18-,23+,24-,25+,26+,27+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcription...				J Med Chem 53: 8642-9 (2010) Article DOI: 10.1021/jm1010447 BindingDB Entry DOI: 10.7270/Q23B61D2
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50388438 (CHEMBL2059271) Show SMILES [#6]-[#6@H](-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)C([#6])([#6])[#6]-[#6]C([#6])([#6])[#8] |r| Show InChI InChI=1S/C29H48O3/c1-19-25(30)17-21(18-26(19)31)10-11-22-9-8-14-29(7)23(12-13-24(22)29)20(2)27(3,4)15-16-28(5,6)32/h10-11,20,23-26,30-32H,1,8-9,12-18H2,2-7H3/b22-11+/t20-,23-,24+,25-,26-,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight incubation by scintillation counting				J Med Chem 55: 4352-66 (2012) Article DOI: 10.1021/jm300187x BindingDB Entry DOI: 10.7270/Q2PK0H71
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50417520 (CHEMBL1630753) Show SMILES C[C@H](O)CCC[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C(=C)[C@H](O)C1=C |r| Show InChI InChI=1S/C27H42O3/c1-17(8-6-9-18(2)28)23-13-14-24-21(10-7-15-27(23,24)5)11-12-22-16-25(29)20(4)26(30)19(22)3/h11-12,17-18,23-26,28-30H,3-4,6-10,13-16H2,1-2,5H3/b21-11+,22-12-/t17-,18-,23+,24-,25+,26+,27+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR				J Med Chem 53: 8642-9 (2010) Article DOI: 10.1021/jm1010447 BindingDB Entry DOI: 10.7270/Q23B61D2
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor (Homo sapiens (Human))	BDBM50514722 (CHEMBL4438801) Show SMILES CCOP(=O)(OCC)C1(N=CC2C1C(=O)N(C2=O)c1cccc(c1)[N+]([O-])=O)c1ccccc1 |c:9| Show InChI InChI=1S/C22H22N3O7P/c1-3-31-33(30,32-4-2)22(15-9-6-5-7-10-15)19-18(14-23-22)20(26)24(21(19)27)16-11-8-12-17(13-16)25(28)29/h5-14,18-19H,3-4H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0661	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Barcelona Curated by ChEMBL					Assay Description Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry				J Med Chem 63: 3610-3633 (2020) Article DOI: 10.1021/acs.jmedchem.9b02080 BindingDB Entry DOI: 10.7270/Q2FB569H
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50417519 (CHEMBL1630759) Show SMILES C[C@@H](O)CCC[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1 |r,wU:22.24,11.10,16.18,8.7,6.6,1.1,wD:26.28,(1.96,-41.79,;.6,-42.52,;.6,-44.06,;-.7,-41.71,;-2.06,-42.44,;-3.37,-41.62,;-4.73,-42.35,;-6.07,-41.6,;-4.71,-43.89,;-3.82,-45.14,;-4.73,-46.37,;-6.18,-45.89,;-7.5,-46.66,;-8.85,-45.89,;-8.84,-44.35,;-7.5,-43.58,;-6.17,-44.36,;-6.18,-42.82,;-7.5,-48.2,;-8.84,-48.97,;-8.84,-50.51,;-7.51,-51.29,;-7.51,-52.83,;-6.17,-53.6,;-8.84,-53.59,;-8.84,-55.13,;-10.17,-52.83,;-11.51,-53.6,;-10.17,-51.29,)| Show InChI InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11+/t17-,18+,19?,22+,23-,24+,25+,26+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR				J Med Chem 53: 8642-9 (2010) Article DOI: 10.1021/jm1010447 BindingDB Entry DOI: 10.7270/Q23B61D2
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50417517 (CHEMBL1630757) Show SMILES C[C@H](O)CCC[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1 |r,wU:22.24,11.10,16.18,8.7,6.6,wD:26.28,1.1,(14.49,-28.73,;13.13,-29.45,;13.13,-30.99,;11.83,-28.64,;10.47,-29.37,;9.16,-28.56,;7.8,-29.29,;6.46,-28.53,;7.82,-30.83,;8.71,-32.07,;7.8,-33.31,;6.35,-32.82,;5.03,-33.59,;3.68,-32.83,;3.69,-31.28,;5.03,-30.51,;6.36,-31.29,;6.35,-29.75,;5.03,-35.13,;3.69,-35.9,;3.69,-37.44,;5.02,-38.22,;5.02,-39.76,;6.36,-40.53,;3.69,-40.52,;3.69,-42.06,;2.36,-39.76,;1.03,-40.53,;2.36,-38.22,)| Show InChI InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11+/t17-,18-,19?,22+,23-,24+,25+,26+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcription...				J Med Chem 53: 8642-9 (2010) Article DOI: 10.1021/jm1010447 BindingDB Entry DOI: 10.7270/Q23B61D2
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147801 (CHEMBL102122 | N-(5-Chloro-2-[1,2,4]triazol-1-yl-b...) Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1nccn(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)c1=O Show InChI InChI=1S/C22H19ClF2N8O3/c23-16-4-5-17(32-14-26-13-30-32)15(9-16)10-28-19(34)11-31-8-6-27-20(21(31)35)29-12-22(24,25)18-3-1-2-7-33(18)36/h1-9,13-14H,10-12H2,(H,27,29)(H,28,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0850	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50417515 (CHEMBL1630755) Show SMILES [#6]-[#6@@H](-[#8])-[#6]-[#6]-[#6]-[#6@H](-[#6])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C26H42O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-18,22-25,27-29H,3,5-9,12-16H2,1-2,4H3/b21-11+/t17-,18+,22+,23-,24+,25+,26+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR				J Med Chem 53: 8642-9 (2010) Article DOI: 10.1021/jm1010447 BindingDB Entry DOI: 10.7270/Q23B61D2
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147821 (2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...) Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-n2cnnn2)c1=O)c1ccccn1 Show InChI InChI=1S/C21H18ClF2N9O2/c22-17-10-27-19(28-12-21(23,24)16-7-3-4-8-25-16)20(35)32(17)11-18(34)26-9-14-5-1-2-6-15(14)33-13-29-30-31-33/h1-8,10,13H,9,11-12H2,(H,26,34)(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0960	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50200182 ((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...) Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Warsaw Curated by ChEMBL					Assay Description Displacement of radiolabelled 1alpha, 25-(OH)2D3 from recombinant rat VDR				J Med Chem 54: 6832-42 (2011) Article DOI: 10.1021/jm200743p BindingDB Entry DOI: 10.7270/Q2K35V1M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Vitamin D3 receptor (Rattus norvegicus)	BDBM50388436 (CHEMBL2059268) Show SMILES [#6]-[#6@@H](-[#6]-[#6]C([#6])([#6])[#8])-[#6@@H](-[#6])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C28H46O3/c1-18(13-15-27(4,5)31)19(2)23-11-12-24-22(8-7-14-28(23,24)6)10-9-21-16-25(29)20(3)26(30)17-21/h9-10,18-19,23-26,29-31H,3,7-8,11-17H2,1-2,4-6H3/b22-10+/t18-,19+,23+,24-,25+,26+,28+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight incubation by scintillation counting				J Med Chem 55: 4352-66 (2012) Article DOI: 10.1021/jm300187x BindingDB Entry DOI: 10.7270/Q2PK0H71
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50200182 ((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...) Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR				Bioorg Med Chem 17: 1747-63 (2009) Article DOI: 10.1016/j.bmc.2008.11.082 BindingDB Entry DOI: 10.7270/Q2MK6CRR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Vitamin D3 receptor (Rattus norvegicus)	BDBM50200182 ((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...) Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR				J Med Chem 52: 3496-504 (2009) Article DOI: 10.1021/jm9001583 BindingDB Entry DOI: 10.7270/Q2KH0N72
					More data for this Ligand-Target Pair				3D Structure (crystal)
Vitamin D3 receptor (Rattus norvegicus)	BDBM50200182 ((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...) Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of radiolabeled 1alpha,25-(OH)2D3 from rat recombinant full length VDR				Bioorg Med Chem 17: 7658-69 (2009) Article DOI: 10.1016/j.bmc.2009.09.047 BindingDB Entry DOI: 10.7270/Q26T0MQM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Vitamin D3 receptor (Rattus norvegicus)	BDBM50304583 (1alpha,25-Dihydroxy-2-methylene-18,19,21-trinorvit...) Show SMILES [#6]C([#6])([#8])[#6]-[#6]-[#6]-[#6]-[#6@H]-1-[#6]-[#6]-[#6@@H]2-[#6@@H]-1-[#6]-[#6]-[#6]\[#6]-2=[#6]/[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C25H40O3/c1-17-23(26)15-18(16-24(17)27)10-11-20-8-6-9-21-19(12-13-22(20)21)7-4-5-14-25(2,3)28/h10-11,19,21-24,26-28H,1,4-9,12-16H2,2-3H3/b20-11+/t19-,21+,22-,23+,24+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of radiolabeled 1alpha,25-(OH)2D3 from rat recombinant full length VDR				Bioorg Med Chem 17: 7658-69 (2009) Article DOI: 10.1016/j.bmc.2009.09.047 BindingDB Entry DOI: 10.7270/Q26T0MQM
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50200182 ((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...) Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Warsaw Curated by ChEMBL					Assay Description Displacement of [3H]-1alpha25-(OH)2D3 from full length recombinant rat vitamin D receptor by scintillation counting analysis				J Med Chem 58: 6237-47 (2015) Article DOI: 10.1021/acs.jmedchem.5b00795 BindingDB Entry DOI: 10.7270/Q2H133S9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Vitamin D3 receptor (Homo sapiens (Human))	BDBM93062 (Vitamin D analog, 11 | Vitamin D analog, 15) Show SMILES C[C@@H](CCCCO)C1CCC2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1 |r,wU:23.25,25.27,15.17,1.0,wD:21.23,@@:23,(-.69,7.62,;.08,6.29,;1.59,6.61,;2.62,5.46,;4.13,5.78,;5.16,4.64,;6.66,4.96,;-.39,4.82,;.51,3.58,;-.39,2.33,;-1.86,2.81,;-3.19,2.04,;-4.52,2.81,;-4.52,4.35,;-3.19,5.12,;-1.86,4.35,;-1.86,5.89,;-3.19,.5,;-4.52,-.27,;-4.52,-1.81,;-5.86,-2.58,;-5.86,-4.13,;-7.19,-4.9,;-4.52,-4.9,;-4.52,-6.44,;-3.19,-4.13,;-1.86,-4.9,;-3.19,-2.58,)| Show InChI InChI=1S/C25H42O3/c1-17(7-4-5-14-26)21-11-12-22-20(8-6-13-25(21,22)3)10-9-19-15-23(27)18(2)24(28)16-19/h9-10,17-18,21-24,26-28H,4-8,11-16H2,1-3H3/b19-9-,20-10+/t17-,18?,21?,22?,23+,24+,25+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison					Assay Description In vitro study, VDR binding assay were performed as previously described.				Bioorg Chem 47: 9-16 (2013) Article DOI: 10.1016/j.bioorg.2013.01.001 BindingDB Entry DOI: 10.7270/Q2FX782T
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50472916 (CHEMBL223221 | MEN-11690) Show SMILES Clc1ccc(C[C@@H]2CNC(=O)CCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2)cc1Cl |r| Show InChI InChI=1S/C33H33Cl2N5O4/c34-25-11-10-21(15-26(25)35)14-23-19-37-30(41)12-13-31(42)39-29(17-22-18-36-27-9-5-4-8-24(22)27)33(44)40-28(32(43)38-23)16-20-6-2-1-3-7-20/h1-11,15,18,23,28-29,36H,12-14,16-17,19H2,(H,37,41)(H,38,43)(H,39,42)(H,40,44)/t23-,28+,29+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Menarini Ricerche S.p.A. Curated by ChEMBL					Assay Description Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments				J Med Chem 45: 3418-29 (2002) Article DOI: 10.1021/jm011127h BindingDB Entry DOI: 10.7270/Q2765J28
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50200182 ((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...) Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR				J Med Chem 53: 8642-9 (2010) Article DOI: 10.1021/jm1010447 BindingDB Entry DOI: 10.7270/Q23B61D2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Vitamin D3 receptor (Rattus norvegicus)	BDBM50388434 (CHEMBL605525) Show SMILES [#6]-[#6@@H](-[#6]-[#6]-[#6]C([#6])([#6])[#8])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1\[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+/t18-,22+,23-,24+,25+,27+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR				J Med Chem 53: 8642-9 (2010) Article DOI: 10.1021/jm1010447 BindingDB Entry DOI: 10.7270/Q23B61D2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Vitamin D3 receptor (Rattus norvegicus)	BDBM50417513 (CHEMBL1630752) Show SMILES C[C@H](O)CCC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C(=C)[C@H](O)C1=C |r| Show InChI InChI=1S/C27H42O3/c1-17(8-6-9-18(2)28)23-13-14-24-21(10-7-15-27(23,24)5)11-12-22-16-25(29)20(4)26(30)19(22)3/h11-12,17-18,23-26,28-30H,3-4,6-10,13-16H2,1-2,5H3/b21-11+,22-12-/t17-,18+,23-,24+,25-,26-,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR				J Med Chem 53: 8642-9 (2010) Article DOI: 10.1021/jm1010447 BindingDB Entry DOI: 10.7270/Q23B61D2
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50417514 (CHEMBL1630754) Show SMILES [#6]-[#6@@H](-[#8])-[#6]-[#6]-[#6]-[#6@@H](-[#6])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C26H42O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-18,22-25,27-29H,3,5-9,12-16H2,1-2,4H3/b21-11+/t17-,18-,22-,23+,24-,25-,26-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR				J Med Chem 53: 8642-9 (2010) Article DOI: 10.1021/jm1010447 BindingDB Entry DOI: 10.7270/Q23B61D2
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50417517 (CHEMBL1630757) Show SMILES C[C@H](O)CCC[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1 |r,wU:22.24,11.10,16.18,8.7,6.6,wD:26.28,1.1,(14.49,-28.73,;13.13,-29.45,;13.13,-30.99,;11.83,-28.64,;10.47,-29.37,;9.16,-28.56,;7.8,-29.29,;6.46,-28.53,;7.82,-30.83,;8.71,-32.07,;7.8,-33.31,;6.35,-32.82,;5.03,-33.59,;3.68,-32.83,;3.69,-31.28,;5.03,-30.51,;6.36,-31.29,;6.35,-29.75,;5.03,-35.13,;3.69,-35.9,;3.69,-37.44,;5.02,-38.22,;5.02,-39.76,;6.36,-40.53,;3.69,-40.52,;3.69,-42.06,;2.36,-39.76,;1.03,-40.53,;2.36,-38.22,)| Show InChI InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11+/t17-,18-,19?,22+,23-,24+,25+,26+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR				J Med Chem 53: 8642-9 (2010) Article DOI: 10.1021/jm1010447 BindingDB Entry DOI: 10.7270/Q23B61D2
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Rattus norvegicus)	BDBM50200182 ((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...) Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight incubation by scintillation counting				J Med Chem 55: 4352-66 (2012) Article DOI: 10.1021/jm300187x BindingDB Entry DOI: 10.7270/Q2PK0H71
					More data for this Ligand-Target Pair				3D Structure (crystal)
Vitamin D3 receptor (Rattus norvegicus)	BDBM50388434 (CHEMBL605525) Show SMILES [#6]-[#6@@H](-[#6]-[#6]-[#6]C([#6])([#6])[#8])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1\[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r| Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+/t18-,22+,23-,24+,25+,27+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight incubation by scintillation counting				J Med Chem 55: 4352-66 (2012) Article DOI: 10.1021/jm300187x BindingDB Entry DOI: 10.7270/Q2PK0H71
					More data for this Ligand-Target Pair				3D Structure (crystal)
Vitamin D3 receptor (Rattus norvegicus)	BDBM50200182 ((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...) Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin-Madison Curated by ChEMBL					Assay Description Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR by scintillation counting				Bioorg Med Chem 19: 7205-20 (2011) Article DOI: 10.1016/j.bmc.2011.09.048 BindingDB Entry DOI: 10.7270/Q2HM58WB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50560224 (CHEMBL4751100) Show SMILES COc1cc2OC(C)(CCNCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.132	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Mixed inhibition of recombinant human AChE expressed in HEK293 cells assessed as dissociation constant for enzyme-inhibitor complex using varying lev...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00528 BindingDB Entry DOI: 10.7270/Q23N2733
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM642632 (US20230416245, Compound 70) Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@@]2([C@@H](O)[C@H]1O)C(=O)NC)C#N |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		0.133	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair

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