Compile Data Set for Download or QSAR

Found 23 hits with Last Name = 'kreilgaard' and Initial = 'm'   

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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50336729 (4-(3,3-Dimethyl-butyrylamino)-N-thiazol-2-yl-benza...) Show SMILES CC(C)(C)CC(=O)Nc1ccc(cc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C16H19N3O2S/c1-16(2,3)10-13(20)18-12-6-4-11(5-7-12)14(21)19-15-17-8-9-22-15/h4-9H,10H2,1-3H3,(H,18,20)(H,17,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	36	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50336728 (4-(3-Methyl-butyrylamino)-N-thiazol-2-yl-benzamide...) Show SMILES CC(C)CC(=O)Nc1ccc(cc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C15H17N3O2S/c1-10(2)9-13(19)17-12-5-3-11(4-6-12)14(20)18-15-16-7-8-21-15/h3-8,10H,9H2,1-2H3,(H,17,19)(H,16,18,20)	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	59	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50336714 (4-(3,3-Dimethyl-butyrylamino)-3-methyl-N-thiazol-2...) Show SMILES Cc1cc(ccc1NC(=O)CC(C)(C)C)C(=O)Nc1nccs1 Show InChI InChI=1S/C17H21N3O2S/c1-11-9-12(15(22)20-16-18-7-8-23-16)5-6-13(11)19-14(21)10-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,21)(H,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	67	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50065010 (CHEMBL3401300) Show SMILES O=C(CC1CCCC1)Nc1ccc(cc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C17H19N3O2S/c21-15(11-12-3-1-2-4-12)19-14-7-5-13(6-8-14)16(22)20-17-18-9-10-23-17/h5-10,12H,1-4,11H2,(H,19,21)(H,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	67	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50176050 (8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...) Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	72	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50065003 (CHEMBL3402641) Show SMILES CC(CCN1CCOCC1)CC(=O)Nc1ccc(cc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C20H26N4O3S/c1-15(6-8-24-9-11-27-12-10-24)14-18(25)22-17-4-2-16(3-5-17)19(26)23-20-21-7-13-28-20/h2-5,7,13,15H,6,8-12,14H2,1H3,(H,22,25)(H,21,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50065004 (CHEMBL3402640) Show SMILES CCN(CC)CCC(C)CC(=O)Nc1ccc(cc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C20H28N4O2S/c1-4-24(5-2)12-10-15(3)14-18(25)22-17-8-6-16(7-9-17)19(26)23-20-21-11-13-27-20/h6-9,11,13,15H,4-5,10,12,14H2,1-3H3,(H,22,25)(H,21,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50065005 (CHEMBL3401305) Show SMILES CCN(CC)CCCCCCCC(=O)Nc1ccc(cc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C22H32N4O2S/c1-3-26(4-2)16-9-7-5-6-8-10-20(27)24-19-13-11-18(12-14-19)21(28)25-22-23-15-17-29-22/h11-15,17H,3-10,16H2,1-2H3,(H,24,27)(H,23,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50336725 (4-pentanamido-N-(thiazol-2-yl)benzamide | CHEMBL16...) Show SMILES CCCCC(=O)Nc1ccc(cc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C15H17N3O2S/c1-2-3-4-13(19)17-12-7-5-11(6-8-12)14(20)18-15-16-9-10-21-15/h5-10H,2-4H2,1H3,(H,17,19)(H,16,18,20)	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	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50065006 (CHEMBL3401304) Show SMILES CCN(CC)CCCCCC(=O)Nc1ccc(cc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C20H28N4O2S/c1-3-24(4-2)14-7-5-6-8-18(25)22-17-11-9-16(10-12-17)19(26)23-20-21-13-15-27-20/h9-13,15H,3-8,14H2,1-2H3,(H,22,25)(H,21,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50064903 (CHEMBL3401296) Show SMILES CC(C)(C)CC(=O)Nc1ccc(nc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C15H18N4O2S/c1-15(2,3)8-12(20)18-10-4-5-11(17-9-10)13(21)19-14-16-6-7-22-14/h4-7,9H,8H2,1-3H3,(H,18,20)(H,16,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50064904 (CHEMBL3401295) Show SMILES CC(C)CCNc1ccc(cc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C15H19N3OS/c1-11(2)7-8-16-13-5-3-12(4-6-13)14(19)18-15-17-9-10-20-15/h3-6,9-11,16H,7-8H2,1-2H3,(H,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	730	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50065007 (CHEMBL3401303) Show SMILES CCN(CC)CCCCC(=O)Nc1ccc(cc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C19H26N4O2S/c1-3-23(4-2)13-6-5-7-17(24)21-16-10-8-15(9-11-16)18(25)22-19-20-12-14-26-19/h8-12,14H,3-7,13H2,1-2H3,(H,21,24)(H,20,22,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	830	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50064902 (CHEMBL3401298) Show SMILES CC(C)(O)CC(=O)Nc1ccc(cc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C15H17N3O3S/c1-15(2,21)9-12(19)17-11-5-3-10(4-6-11)13(20)18-14-16-7-8-22-14/h3-8,21H,9H2,1-2H3,(H,17,19)(H,16,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50065008 (CHEMBL3401301) Show SMILES O=C(CC1CCNC1)Nc1ccc(cc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C16H18N4O2S/c21-14(9-11-5-6-17-10-11)19-13-3-1-12(2-4-13)15(22)20-16-18-7-8-23-16/h1-4,7-8,11,17H,5-6,9-10H2,(H,19,21)(H,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50176050 (8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...) Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A1 receptor				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50064913 (CHEMBL3401294) Show SMILES CC(C)(C)CC(=O)Nc1ccc(CNc2nccs2)cc1 Show InChI InChI=1S/C16H21N3OS/c1-16(2,3)10-14(20)19-13-6-4-12(5-7-13)11-18-15-17-8-9-21-15/h4-9H,10-11H2,1-3H3,(H,17,18)(H,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	>6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50065009 (CHEMBL3400161) Show SMILES O=C(CC1CCCN1)Nc1ccc(cc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C16H18N4O2S/c21-14(10-13-2-1-7-17-13)19-12-5-3-11(4-6-12)15(22)20-16-18-8-9-23-16/h3-6,8-9,13,17H,1-2,7,10H2,(H,19,21)(H,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50065003 (CHEMBL3402641) Show SMILES CC(CCN1CCOCC1)CC(=O)Nc1ccc(cc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C20H26N4O3S/c1-15(6-8-24-9-11-27-12-10-24)14-18(25)22-17-4-2-16(3-5-17)19(26)23-20-21-7-13-28-20/h2-5,7,13,15H,6,8-12,14H2,1H3,(H,22,25)(H,21,23,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50065003 (CHEMBL3402641) Show SMILES CC(CCN1CCOCC1)CC(=O)Nc1ccc(cc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C20H26N4O3S/c1-15(6-8-24-9-11-27-12-10-24)14-18(25)22-17-4-2-16(3-5-17)19(26)23-20-21-7-13-28-20/h2-5,7,13,15H,6,8-12,14H2,1H3,(H,22,25)(H,21,23,26)	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	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50065003 (CHEMBL3402641) Show SMILES CC(CCN1CCOCC1)CC(=O)Nc1ccc(cc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C20H26N4O3S/c1-15(6-8-24-9-11-27-12-10-24)14-18(25)22-17-4-2-16(3-5-17)19(26)23-20-21-7-13-28-20/h2-5,7,13,15H,6,8-12,14H2,1H3,(H,22,25)(H,21,23,26)	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	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50065003 (CHEMBL3402641) Show SMILES CC(CCN1CCOCC1)CC(=O)Nc1ccc(cc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C20H26N4O3S/c1-15(6-8-24-9-11-27-12-10-24)14-18(25)22-17-4-2-16(3-5-17)19(26)23-20-21-7-13-28-20/h2-5,7,13,15H,6,8-12,14H2,1H3,(H,22,25)(H,21,23,26)	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	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50065003 (CHEMBL3402641) Show SMILES CC(CCN1CCOCC1)CC(=O)Nc1ccc(cc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C20H26N4O3S/c1-15(6-8-24-9-11-27-12-10-24)14-18(25)22-17-4-2-16(3-5-17)19(26)23-20-21-7-13-28-20/h2-5,7,13,15H,6,8-12,14H2,1H3,(H,22,25)(H,21,23,26)	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	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				Bioorg Med Chem Lett 25: 1212-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.062 BindingDB Entry DOI: 10.7270/Q22Z1779
					More data for this Ligand-Target Pair