Compile Data Set for Download or QSAR

Found 22 hits with Last Name = 'albert' and Initial = 'c'   

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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50121975 ((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...) Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15| Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	9.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 by Lineweaver-Burk plot				J Med Chem 52: 626-36 (2009) Article DOI: 10.1021/jm801084u BindingDB Entry DOI: 10.7270/Q29C6X9P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50255702 (CHEMBL520612 | N-(4'-Methyl phenyl)-6,8-dimethoxy-...) Show SMILES COc1cc(OC)c2c(C)[n+](c(C)cc2c1)-c1ccc(C)cc1 Show InChI InChI=1S/C20H22NO2/c1-13-6-8-17(9-7-13)21-14(2)10-16-11-18(22-4)12-19(23-5)20(16)15(21)3/h6-12H,1-5H3/q+1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	28.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 by Lineweaver-Burk plot				J Med Chem 52: 626-36 (2009) Article DOI: 10.1021/jm801084u BindingDB Entry DOI: 10.7270/Q29C6X9P
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50255812 (CHEMBL481022 | N-(4'-i-Propylphenyl)-6,8-dimethoxy...) Show SMILES COc1cc(OC)c2c(C)[n+](c(C)cc2c1)-c1ccc(cc1)C(C)C Show InChI InChI=1S/C22H26NO2/c1-14(2)17-7-9-19(10-8-17)23-15(3)11-18-12-20(24-5)13-21(25-6)22(18)16(23)4/h7-14H,1-6H3/q+1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	54.7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 by Lineweaver-Burk plot				J Med Chem 52: 626-36 (2009) Article DOI: 10.1021/jm801084u BindingDB Entry DOI: 10.7270/Q29C6X9P
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50116638 (7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-1-oxo...) Show SMILES CCOC(=O)C1=C(C)OC2=C(C(OCc3ccccc3)C(OCc3ccccc3)C(COCc3ccccc3)O2)S1=O |c:5,t:9,(9.85,-11.46,;11.34,-11.86,;12.44,-10.79,;12.04,-9.29,;10.55,-8.9,;13.14,-8.22,;14,-8.38,;14.44,-9.85,;15.1,-7.31,;14.7,-5.82,;13.52,-5.4,;11.81,-6,;10.27,-6,;8.73,-6,;7.38,-6.77,;6.05,-5.98,;4.71,-6.75,;4.71,-8.29,;6.04,-9.06,;7.37,-8.29,;11.04,-4.67,;9.54,-4.25,;9.15,-2.76,;7.66,-2.36,;7.28,-.87,;5.79,-.47,;4.67,-1.57,;5.09,-3.06,;6.58,-3.46,;12.3,-5.09,;12.3,-3.55,;13.63,-2.76,;13.61,-1.22,;14.94,-.45,;16.29,-1.22,;17.62,-.45,;17.6,1.09,;16.26,1.86,;14.93,1.09,;13.94,-4.46,;12.74,-6.73,;11.41,-7.5,)| Show InChI InChI=1S/C33H35O8S/c1-3-37-32(34)30-23(2)40-33-31(42(30)35)29(39-21-26-17-11-6-12-18-26)28(38-20-25-15-9-5-10-16-25)27(41-33)22-36-19-24-13-7-4-8-14-24/h4-18,27-29,35H,3,19-22H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' di Firenze Curated by ChEMBL					Assay Description Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells				Bioorg Med Chem Lett 12: 2263-6 (2002) BindingDB Entry DOI: 10.7270/Q20864NT
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50116647 (7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-1-oxo...) Show SMILES CC1=C(C(=O)Oc2ccccc2)S(=O)C2=C(OC(COCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)O1 |c:1,t:15,(14.45,-8.58,;14.03,-7.11,;13.14,-6.94,;12.07,-8.02,;10.57,-7.6,;12.44,-9.51,;11.37,-10.59,;11.74,-12.11,;10.64,-13.18,;9.17,-12.78,;8.77,-11.29,;9.87,-10.2,;12.77,-5.45,;11.27,-5.84,;13.54,-4.11,;14.73,-4.53,;13.96,-3.18,;12.32,-3.81,;12.32,-2.27,;13.63,-1.48,;13.63,.06,;14.97,.84,;14.97,2.38,;16.27,3.16,;17.63,2.38,;17.63,.84,;16.3,.07,;11.06,-3.39,;9.57,-2.98,;9.17,-1.48,;7.67,-1.08,;7.28,.41,;5.8,.81,;4.71,-.28,;5.1,-1.78,;6.6,-2.17,;11.81,-4.73,;10.27,-4.73,;8.73,-4.72,;7.39,-5.49,;6.06,-4.7,;4.73,-5.47,;4.71,-7.01,;6.06,-7.78,;7.39,-7.01,;15.13,-6.03,)| Show InChI InChI=1S/C37H35O8S/c1-26-34(36(38)44-30-20-12-5-13-21-30)46(39)35-33(42-24-29-18-10-4-11-19-29)32(41-23-28-16-8-3-9-17-28)31(45-37(35)43-26)25-40-22-27-14-6-2-7-15-27/h2-21,31-33,39H,22-25H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' di Firenze Curated by ChEMBL					Assay Description Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells				Bioorg Med Chem Lett 12: 2263-6 (2002) BindingDB Entry DOI: 10.7270/Q20864NT
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50198075 (6,8-dimethoxy-1,3-dimethyl-2-(naphthalen-1-yl)isoq...) Show SMILES COc1cc(OC)c2c(C)[n+](c(C)cc2c1)-c1cccc2ccccc12 |(-7.05,6.23,;-7.05,4.69,;-5.73,3.91,;-5.73,2.37,;-4.39,1.6,;-4.39,.06,;-5.72,-.72,;-3.06,2.37,;-1.72,1.61,;-1.72,.07,;-.38,2.38,;-.39,3.93,;.94,4.71,;-1.73,4.7,;-3.06,3.92,;-4.4,4.69,;.96,1.62,;2.28,2.4,;3.61,1.64,;3.62,.09,;2.29,-.69,;2.3,-2.21,;.97,-2.98,;-.36,-2.21,;-.37,-.69,;.96,.09,)| Show InChI InChI=1S/C23H22NO2/c1-15-12-18-13-19(25-3)14-22(26-4)23(18)16(2)24(15)21-11-7-9-17-8-5-6-10-20(17)21/h5-14H,1-4H3/q+1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 by Lineweaver-Burk plot				J Med Chem 52: 626-36 (2009) Article DOI: 10.1021/jm801084u BindingDB Entry DOI: 10.7270/Q29C6X9P
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50116649 (7-Benzyloxy-6-benzyloxymethyl-8-hydroxy-3-methyl-1...) Show SMILES CCOC(=O)C1C(C)OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(=O)C2S1=O Show InChI InChI=1S/C26H30O8S/c1-3-31-25(28)23-17(2)33-26-24(35(23)29)21(27)22(32-15-19-12-8-5-9-13-19)20(34-26)16-30-14-18-10-6-4-7-11-18/h4-13,17,20,22-24,26H,3,14-16H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' di Firenze Curated by ChEMBL					Assay Description Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells				Bioorg Med Chem Lett 12: 2263-6 (2002) BindingDB Entry DOI: 10.7270/Q20864NT
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50116645 ((7,8-Bis-benzyloxy-6-benzyloxymethyl-1-oxo-3-pheny...) Show SMILES O=C(C1=C(OC2=C(C(OCc3ccccc3)C(OCc3ccccc3)C(COCc3ccccc3)O2)S1=O)c1ccccc1)c1ccccc1 |t:2,5,(10.41,-7.68,;11.83,-8.31,;13.07,-7.4,;13.93,-7.57,;15.03,-6.49,;14.63,-5,;13.45,-4.58,;11.74,-5.19,;10.2,-5.19,;8.97,-6.14,;7.54,-5.56,;7.35,-4.04,;5.93,-3.45,;4.71,-4.39,;4.91,-5.91,;6.35,-6.51,;10.97,-3.85,;9.92,-2.71,;8.52,-2.08,;8.35,-.56,;9.61,.34,;9.45,1.88,;8.03,2.5,;6.79,1.59,;6.95,.06,;12.23,-4.27,;12.23,-2.73,;13.56,-1.94,;13.54,-.4,;14.87,.37,;16.22,-.4,;17.55,.39,;17.53,1.93,;16.19,2.68,;14.86,1.91,;13.87,-3.65,;12.67,-5.91,;11.34,-6.67,;15.03,-8.66,;14.61,-10.15,;15.7,-11.23,;17.2,-10.83,;17.58,-9.34,;16.5,-8.26,;11.99,-9.83,;13.52,-10.06,;14.08,-11.49,;13.12,-12.7,;11.6,-12.47,;11.04,-11.04,)| Show InChI InChI=1S/C42H37O7S/c43-36(33-22-12-4-13-23-33)40-37(34-24-14-5-15-25-34)49-42-41(50(40)44)39(47-28-32-20-10-3-11-21-32)38(46-27-31-18-8-2-9-19-31)35(48-42)29-45-26-30-16-6-1-7-17-30/h1-25,35,38-39,44H,26-29H2	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' di Firenze Curated by ChEMBL					Assay Description Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells				Bioorg Med Chem Lett 12: 2263-6 (2002) BindingDB Entry DOI: 10.7270/Q20864NT
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50116643 (7,8-Bis-benzyloxy-6-hydroxymethyl-3-methyl-6,7,8,8...) Show SMILES CCOC(=O)C1=C(C)OC2OC(CO)C(OCc3ccccc3)C(OCc3ccccc3)C2S1 |c:5| Show InChI InChI=1S/C26H30O7S/c1-3-29-25(28)23-17(2)32-26-24(34-23)22(31-16-19-12-8-5-9-13-19)21(20(14-27)33-26)30-15-18-10-6-4-7-11-18/h4-13,20-22,24,26-27H,3,14-16H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' di Firenze Curated by ChEMBL					Assay Description Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells				Bioorg Med Chem Lett 12: 2263-6 (2002) BindingDB Entry DOI: 10.7270/Q20864NT
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50116644 (7,8-Bis-benzyloxy-6-hydroxymethyl-3-methyl-1-oxo-6...) Show SMILES CCOC(=O)C1=C(C)OC2=C(C(OCc3ccccc3)C(OCc3ccccc3)C(CO)O2)S1=O |c:5,t:9,(10.94,-11.54,;12.43,-11.94,;13.51,-10.85,;13.13,-9.37,;11.64,-8.95,;14.21,-8.27,;15.09,-8.46,;15.52,-9.93,;16.19,-7.36,;15.79,-5.87,;14.61,-5.45,;12.88,-6.07,;11.34,-6.07,;9.9,-6.62,;8.7,-5.65,;7.27,-6.21,;6.08,-5.23,;6.32,-3.71,;7.76,-3.16,;8.95,-4.13,;12.12,-4.72,;11.08,-3.58,;10.14,-2.36,;10.72,-.93,;12.25,-.73,;12.83,.69,;11.89,1.92,;10.36,1.7,;9.77,.27,;13.39,-5.14,;12.97,-3.64,;13.74,-2.31,;15.03,-4.52,;13.83,-6.78,;12.48,-7.55,)| Show InChI InChI=1S/C26H29O8S/c1-3-30-25(28)23-17(2)33-26-24(35(23)29)22(32-16-19-12-8-5-9-13-19)21(20(14-27)34-26)31-15-18-10-6-4-7-11-18/h4-13,20-22,27,29H,3,14-16H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' di Firenze Curated by ChEMBL					Assay Description Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells				Bioorg Med Chem Lett 12: 2263-6 (2002) BindingDB Entry DOI: 10.7270/Q20864NT
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50116651 ((7,8-Bis-benzyloxy-6-benzyloxymethyl-1,1-dioxo-3-p...) Show SMILES O=C(C1=C(OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2S1(=O)=O)c1ccccc1)c1ccccc1 |t:2,(10.13,-8.76,;11.67,-8.75,;12.44,-7.4,;13.31,-7.59,;14.4,-6.51,;14.01,-5.02,;13.24,-3.67,;11.6,-4.29,;11.6,-2.75,;12.93,-1.97,;13.49,-.54,;15.01,-.29,;15.97,-1.5,;17.51,-1.27,;18.07,.16,;17.09,1.37,;15.57,1.14,;10.34,-3.87,;9.32,-2.74,;8.38,-1.49,;9.01,-.08,;10.55,.09,;11.16,1.49,;10.25,2.73,;8.71,2.56,;8.1,1.16,;11.11,-5.21,;9.57,-5.21,;8.24,-6,;6.89,-5.23,;6.89,-3.69,;5.56,-2.95,;4.23,-3.72,;4.25,-5.26,;5.58,-6.03,;12.82,-4.6,;12.05,-5.93,;11.28,-7.26,;10.51,-5.93,;14.8,-7.99,;15.17,-9.47,;16.67,-9.87,;17.74,-8.78,;17.34,-7.29,;15.87,-6.91,;12.44,-10.08,;11.67,-11.42,;12.44,-12.75,;13.98,-12.74,;14.75,-11.39,;13.98,-10.06,)| Show InChI InChI=1S/C42H38O8S/c43-36(33-22-12-4-13-23-33)40-37(34-24-14-5-15-25-34)50-42-41(51(40,44)45)39(48-28-32-20-10-3-11-21-32)38(47-27-31-18-8-2-9-19-31)35(49-42)29-46-26-30-16-6-1-7-17-30/h1-25,35,38-39,41-42H,26-29H2	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.01E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' di Firenze Curated by ChEMBL					Assay Description Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells				Bioorg Med Chem Lett 12: 2263-6 (2002) BindingDB Entry DOI: 10.7270/Q20864NT
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50116650 (7-Benzyloxy-8-hydroxy-6-hydroxymethyl-3-methyl-1-o...) Show SMILES CCOC(=O)C1C(C)OC2OC(CO)C(OCc3ccccc3)C(=O)C2S1=O Show InChI InChI=1S/C19H24O8S/c1-3-24-18(22)16-11(2)26-19-17(28(16)23)14(21)15(13(9-20)27-19)25-10-12-7-5-4-6-8-12/h4-8,11,13,15-17,19-20H,3,9-10H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' di Firenze Curated by ChEMBL					Assay Description Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells				Bioorg Med Chem Lett 12: 2263-6 (2002) BindingDB Entry DOI: 10.7270/Q20864NT
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50116646 (7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-6,7,8...) Show SMILES CC1=C(SC2C(OC(COCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)O1)C(=O)Oc1ccccc1 |t:1| Show InChI InChI=1S/C37H36O7S/c1-26-34(36(38)43-30-20-12-5-13-21-30)45-35-33(41-24-29-18-10-4-11-19-29)32(40-23-28-16-8-3-9-17-28)31(44-37(35)42-26)25-39-22-27-14-6-2-7-15-27/h2-21,31-33,35,37H,22-25H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' di Firenze Curated by ChEMBL					Assay Description Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells				Bioorg Med Chem Lett 12: 2263-6 (2002) BindingDB Entry DOI: 10.7270/Q20864NT
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50116642 ((7,8-Bis-benzyloxy-6-benzyloxymethyl-3-phenyl-6,7,...) Show SMILES O=C(C1=C(OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2S1)c1ccccc1)c1ccccc1 |t:2| Show InChI InChI=1S/C42H38O6S/c43-36(33-22-12-4-13-23-33)40-37(34-24-14-5-15-25-34)48-42-41(49-40)39(46-28-32-20-10-3-11-21-32)38(45-27-31-18-8-2-9-19-31)35(47-42)29-44-26-30-16-6-1-7-17-30/h1-25,35,38-39,41-42H,26-29H2	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' di Firenze Curated by ChEMBL					Assay Description Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells				Bioorg Med Chem Lett 12: 2263-6 (2002) BindingDB Entry DOI: 10.7270/Q20864NT
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50116641 (7-Benzyloxy-8-hydroxy-6-hydroxymethyl-3-methyl-6,7...) Show SMILES CCOC(=O)C1=C(C)OC2OC(CO)C(OCc3ccccc3)C(O)C2S1 |c:5| Show InChI InChI=1S/C19H24O7S/c1-3-23-18(22)16-11(2)25-19-17(27-16)14(21)15(13(9-20)26-19)24-10-12-7-5-4-6-8-12/h4-8,13-15,17,19-21H,3,9-10H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' di Firenze Curated by ChEMBL					Assay Description Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells				Bioorg Med Chem Lett 12: 2263-6 (2002) BindingDB Entry DOI: 10.7270/Q20864NT
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50116640 (8-Benzyloxy-6-benzyloxymethyl-7-hydroxy-3-methyl-1...) Show SMILES CCOC(=O)C1=C(C)OC2=C(C(OCc3ccccc3)C(O)C(COCc3ccccc3)O2)S1=O |c:5,t:9,(9.73,-11.46,;11.21,-11.88,;12.3,-10.79,;11.91,-9.29,;10.41,-8.9,;13,-8.21,;13.87,-8.38,;14.31,-9.85,;14.96,-7.3,;14.57,-5.82,;13.38,-5.4,;11.67,-6,;10.13,-6,;8.73,-6.68,;7.47,-5.81,;7.59,-4.28,;6.33,-3.41,;4.93,-4.07,;4.81,-5.61,;6.1,-6.47,;10.9,-4.67,;9.71,-3.69,;12.16,-5.09,;12.16,-3.55,;13.49,-2.76,;13.49,-1.22,;14.82,-.45,;14.8,1.09,;16.13,1.86,;17.48,1.1,;17.48,-.44,;16.15,-1.22,;13.8,-4.46,;12.61,-6.73,;11.27,-7.47,)| Show InChI InChI=1S/C26H29O8S/c1-3-31-25(28)23-17(2)33-26-24(35(23)29)22(32-15-19-12-8-5-9-13-19)21(27)20(34-26)16-30-14-18-10-6-4-7-11-18/h4-13,20-22,27,29H,3,14-16H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' di Firenze Curated by ChEMBL					Assay Description Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells				Bioorg Med Chem Lett 12: 2263-6 (2002) BindingDB Entry DOI: 10.7270/Q20864NT
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50116639 (7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-6,7,8...) Show SMILES CCOC(=O)C1=C(C)OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2S1 |c:5| Show InChI InChI=1S/C33H36O7S/c1-3-36-32(34)30-23(2)39-33-31(41-30)29(38-21-26-17-11-6-12-18-26)28(37-20-25-15-9-5-10-16-25)27(40-33)22-35-19-24-13-7-4-8-14-24/h4-18,27-29,31,33H,3,19-22H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.26E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' di Firenze Curated by ChEMBL					Assay Description Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells				Bioorg Med Chem Lett 12: 2263-6 (2002) BindingDB Entry DOI: 10.7270/Q20864NT
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50116648 (7-Benzyloxy-6-benzyloxymethyl-8-hydroxy-3-methyl-6...) Show SMILES CCOC(=O)C1=C(C)OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(O)C2S1 |c:5| Show InChI InChI=1S/C26H30O7S/c1-3-30-25(28)23-17(2)32-26-24(34-23)21(27)22(31-15-19-12-8-5-9-13-19)20(33-26)16-29-14-18-10-6-4-7-11-18/h4-13,20-22,24,26-27H,3,14-16H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.26E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' di Firenze Curated by ChEMBL					Assay Description Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells				Bioorg Med Chem Lett 12: 2263-6 (2002) BindingDB Entry DOI: 10.7270/Q20864NT
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50121975 ((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...) Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15| Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 expressed in baculovirus-infected insect cell system				J Med Chem 52: 626-36 (2009) Article DOI: 10.1021/jm801084u BindingDB Entry DOI: 10.7270/Q29C6X9P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50255702 (CHEMBL520612 | N-(4'-Methyl phenyl)-6,8-dimethoxy-...) Show SMILES COc1cc(OC)c2c(C)[n+](c(C)cc2c1)-c1ccc(C)cc1 Show InChI InChI=1S/C20H22NO2/c1-13-6-8-17(9-7-13)21-14(2)10-16-11-18(22-4)12-19(23-5)20(16)15(21)3/h6-12H,1-5H3/q+1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	56.1	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 expressed in baculovirus-infected insect cell system				J Med Chem 52: 626-36 (2009) Article DOI: 10.1021/jm801084u BindingDB Entry DOI: 10.7270/Q29C6X9P
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50255812 (CHEMBL481022 | N-(4'-i-Propylphenyl)-6,8-dimethoxy...) Show SMILES COc1cc(OC)c2c(C)[n+](c(C)cc2c1)-c1ccc(cc1)C(C)C Show InChI InChI=1S/C22H26NO2/c1-14(2)17-7-9-19(10-8-17)23-15(3)11-18-12-20(24-5)13-21(25-6)22(18)16(23)4/h7-14H,1-6H3/q+1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	109	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 expressed in baculovirus-infected insect cell system				J Med Chem 52: 626-36 (2009) Article DOI: 10.1021/jm801084u BindingDB Entry DOI: 10.7270/Q29C6X9P
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50198075 (6,8-dimethoxy-1,3-dimethyl-2-(naphthalen-1-yl)isoq...) Show SMILES COc1cc(OC)c2c(C)[n+](c(C)cc2c1)-c1cccc2ccccc12 |(-7.05,6.23,;-7.05,4.69,;-5.73,3.91,;-5.73,2.37,;-4.39,1.6,;-4.39,.06,;-5.72,-.72,;-3.06,2.37,;-1.72,1.61,;-1.72,.07,;-.38,2.38,;-.39,3.93,;.94,4.71,;-1.73,4.7,;-3.06,3.92,;-4.4,4.69,;.96,1.62,;2.28,2.4,;3.61,1.64,;3.62,.09,;2.29,-.69,;2.3,-2.21,;.97,-2.98,;-.36,-2.21,;-.37,-.69,;.96,.09,)| Show InChI InChI=1S/C23H22NO2/c1-15-12-18-13-19(25-3)14-22(26-4)23(18)16(2)24(15)21-11-7-9-17-8-5-6-10-20(17)21/h5-14H,1-4H3/q+1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 expressed in baculovirus-infected insect cell system				J Med Chem 52: 626-36 (2009) Article DOI: 10.1021/jm801084u BindingDB Entry DOI: 10.7270/Q29C6X9P
					More data for this Ligand-Target Pair