Compile Data Set for Download or QSAR

Found 16 hits with Last Name = 'fernández' and Initial = 'jl'   

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
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM317225 (6-(Azepan-1- ylmethyl)-2- phenylimidazo[2,1- b]thi...) Show SMILES C(N1CCCCCC1)c1cn2cc(sc2n1)-c1ccccc1 Show InChI InChI=1S/C18H21N3S/c1-2-7-11-20(10-6-1)12-16-13-21-14-17(22-18(21)19-16)15-8-4-3-5-9-15/h3-5,8-9,13-14H,1-2,6-7,10-12H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
LABORATORIES DEL DR. ESTEVE S.A. US Patent					Assay Description Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y...				US Patent US9617281 (2017) BindingDB Entry DOI: 10.7270/Q27W6F7J
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM317227 (6-((2-(Azepan-1- ylethoxy)methyl)-2- phenylimidazo...) Show SMILES C(CN1CCCCCC1)OCc1cn2cc(sc2n1)-c1ccccc1 Show InChI InChI=1S/C20H25N3OS/c1-2-7-11-22(10-6-1)12-13-24-16-18-14-23-15-19(25-20(23)21-18)17-8-4-3-5-9-17/h3-5,8-9,14-15H,1-2,6-7,10-13,16H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
LABORATORIES DEL DR. ESTEVE S.A. US Patent					Assay Description Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y...				US Patent US9617281 (2017) BindingDB Entry DOI: 10.7270/Q27W6F7J
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM317226 (6-((4- Methylpiperazin-1- ylmethyl)-2- phenylimida...) Show SMILES CN1CCN(Cc2cn3cc(sc3n2)-c2ccccc2)CC1 Show InChI InChI=1S/C17H20N4S/c1-19-7-9-20(10-8-19)11-15-12-21-13-16(22-17(21)18-15)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	56	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
LABORATORIES DEL DR. ESTEVE S.A. US Patent					Assay Description Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y...				US Patent US9617281 (2017) BindingDB Entry DOI: 10.7270/Q27W6F7J
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM317230 (2-(Azepan-1- ylmethyl)-6- phenylimidazo[2,1- b]thi...) Show SMILES C(N1CCCCCC1)c1cn2cc(nc2s1)-c1ccccc1 Show InChI InChI=1S/C18H21N3S/c1-2-7-11-20(10-6-1)12-16-13-21-14-17(19-18(21)22-16)15-8-4-3-5-9-15/h3-5,8-9,13-14H,1-2,6-7,10-12H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
LABORATORIES DEL DR. ESTEVE S.A. US Patent					Assay Description Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y...				US Patent US9617281 (2017) BindingDB Entry DOI: 10.7270/Q27W6F7J
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM317218 (US9617281, Compound 4) Show SMILES C(CN1CCCCCC1)OCc1cn2nc(sc2n1)-c1ccccc1 Show InChI InChI=1S/C19H24N4OS/c1-2-7-11-22(10-6-1)12-13-24-15-17-14-23-19(20-17)25-18(21-23)16-8-4-3-5-9-16/h3-5,8-9,14H,1-2,6-7,10-13,15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	168	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
LABORATORIES DEL DR. ESTEVE S.A. US Patent					Assay Description Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y...				US Patent US9617281 (2017) BindingDB Entry DOI: 10.7270/Q27W6F7J
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM317228 (2-Phenyl-6-((2- (pyrrolidin-1- yl)ethoxy)methyl) i...) Show SMILES C(CN1CCCC1)OCc1cn2cc(sc2n1)-c1ccccc1 Show InChI InChI=1S/C18H21N3OS/c1-2-6-15(7-3-1)17-13-21-12-16(19-18(21)23-17)14-22-11-10-20-8-4-5-9-20/h1-3,6-7,12-13H,4-5,8-11,14H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
LABORATORIES DEL DR. ESTEVE S.A. US Patent					Assay Description Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y...				US Patent US9617281 (2017) BindingDB Entry DOI: 10.7270/Q27W6F7J
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM317231 (2-(4-Fluorophenyl)- 6-((4- methylpiperazin-1- yl)m...) Show SMILES CN1CCN(Cc2cn3cc(sc3n2)-c2ccc(F)cc2)CC1 Show InChI InChI=1S/C17H19FN4S/c1-20-6-8-21(9-7-20)10-15-11-22-12-16(23-17(22)19-15)13-2-4-14(18)5-3-13/h2-5,11-12H,6-10H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
LABORATORIES DEL DR. ESTEVE S.A. US Patent					Assay Description Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y...				US Patent US9617281 (2017) BindingDB Entry DOI: 10.7270/Q27W6F7J
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM317229 (6-((4- Methylpiperazin-1- ylmethyl)-2- phenylimida...) Show SMILES CN1CCN(Cc2cn3nc(sc3n2)-c2ccccc2)CC1 Show InChI InChI=1S/C16H19N5S/c1-19-7-9-20(10-8-19)11-14-12-21-16(17-14)22-15(18-21)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
LABORATORIES DEL DR. ESTEVE S.A. US Patent					Assay Description Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y...				US Patent US9617281 (2017) BindingDB Entry DOI: 10.7270/Q27W6F7J
					More data for this Ligand-Target Pair
Tubulin beta-2B chain (Bos taurus)	BDBM50159568 (1-Methyl-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vinyl]...) Show SMILES COc1cc(\C=C/c2ccc3n(C)ccc3c2)cc(OC)c1OC Show InChI InChI=1S/C20H21NO3/c1-21-10-9-16-11-14(7-8-17(16)21)5-6-15-12-18(22-2)20(24-4)19(13-15)23-3/h5-13H,1-4H3/b6-5-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Salamanca Curated by ChEMBL					Assay Description In vitro inhibitory concentration value against bovine brain tubulin polymerization				J Med Chem 48: 556-68 (2005) Article DOI: 10.1021/jm0310737 BindingDB Entry DOI: 10.7270/Q2GB23JK
					More data for this Ligand-Target Pair
Tubulin beta-2B chain (Bos taurus)	BDBM50159538 (2-Methoxy-5-((Z)-2-naphthalen-2-yl-vinyl)-phenol |...) Show SMILES COc1ccc(\C=C/c2ccc3ccccc3c2)cc1O Show InChI InChI=1S/C19H16O2/c1-21-19-11-9-15(13-18(19)20)7-6-14-8-10-16-4-2-3-5-17(16)12-14/h2-13,20H,1H3/b7-6-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Salamanca Curated by ChEMBL					Assay Description In vitro inhibitory concentration value against bovine brain tubulin polymerization				J Med Chem 48: 556-68 (2005) Article DOI: 10.1021/jm0310737 BindingDB Entry DOI: 10.7270/Q2GB23JK
					More data for this Ligand-Target Pair
Tubulin beta-2B chain (Bos taurus)	BDBM50159552 (9-Methyl-3-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vinyl]...) Show SMILES COc1cc(\C=C/C2=CC3C(C=C2)N(C)c2ccccc32)cc(OC)c1OC |c:11,t:7| Show InChI InChI=1S/C24H25NO3/c1-25-20-8-6-5-7-18(20)19-13-16(11-12-21(19)25)9-10-17-14-22(26-2)24(28-4)23(15-17)27-3/h5-15,19,21H,1-4H3/b10-9-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Salamanca Curated by ChEMBL					Assay Description In vitro inhibitory concentration value against bovine brain tubulin polymerization				J Med Chem 48: 556-68 (2005) Article DOI: 10.1021/jm0310737 BindingDB Entry DOI: 10.7270/Q2GB23JK
					More data for this Ligand-Target Pair
Tubulin beta-2B chain (Bos taurus)	BDBM50159583 (2-[(Z)-2-(3,4,5-Trimethoxy-phenyl)-vinyl]-naphthal...) Show SMILES COc1cc(\C=C/c2ccc3ccccc3c2)cc(OC)c1OC Show InChI InChI=1S/C21H20O3/c1-22-19-13-16(14-20(23-2)21(19)24-3)9-8-15-10-11-17-6-4-5-7-18(17)12-15/h4-14H,1-3H3/b9-8-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Salamanca Curated by ChEMBL					Assay Description In vitro inhibitory concentration value against bovine brain tubulin polymerization				J Med Chem 48: 556-68 (2005) Article DOI: 10.1021/jm0310737 BindingDB Entry DOI: 10.7270/Q2GB23JK
					More data for this Ligand-Target Pair
Tubulin beta-2B chain (Bos taurus)	BDBM50159534 (2-[(Z)-2-(3,4-Dimethoxy-5-nitro-phenyl)-vinyl]-nap...) Show SMILES COc1cc(\C=C/c2ccc3ccccc3c2)cc(c1OC)[N+]([O-])=O Show InChI InChI=1S/C20H17NO4/c1-24-19-13-15(12-18(21(22)23)20(19)25-2)8-7-14-9-10-16-5-3-4-6-17(16)11-14/h3-13H,1-2H3/b8-7-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Salamanca Curated by ChEMBL					Assay Description In vitro inhibitory concentration value against bovine brain tubulin polymerization				J Med Chem 48: 556-68 (2005) Article DOI: 10.1021/jm0310737 BindingDB Entry DOI: 10.7270/Q2GB23JK
					More data for this Ligand-Target Pair
Tubulin beta-2B chain (Bos taurus)	BDBM50159562 (2-Methoxy-5-[(Z)-2-(4-methoxy-naphthalen-2-yl)-vin...) Show SMILES COc1ccc(\C=C/c2cc(OC)c3ccccc3c2)cc1O Show InChI InChI=1S/C20H18O3/c1-22-19-10-9-14(12-18(19)21)7-8-15-11-16-5-3-4-6-17(16)20(13-15)23-2/h3-13,21H,1-2H3/b8-7-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Salamanca Curated by ChEMBL					Assay Description In vitro inhibitory concentration value against bovine brain tubulin polymerization				J Med Chem 48: 556-68 (2005) Article DOI: 10.1021/jm0310737 BindingDB Entry DOI: 10.7270/Q2GB23JK
					More data for this Ligand-Target Pair
Tubulin beta-2B chain (Bos taurus)	BDBM50159543 (5-[(Z)-2-(3,4,5-Trimethoxy-phenyl)-vinyl]-1H-indol...) Show SMILES COc1cc(\C=C/c2ccc3[nH]ccc3c2)cc(OC)c1OC Show InChI InChI=1S/C19H19NO3/c1-21-17-11-14(12-18(22-2)19(17)23-3)5-4-13-6-7-16-15(10-13)8-9-20-16/h4-12,20H,1-3H3/b5-4-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Salamanca Curated by ChEMBL					Assay Description In vitro inhibitory concentration value against bovine brain tubulin polymerization				J Med Chem 48: 556-68 (2005) Article DOI: 10.1021/jm0310737 BindingDB Entry DOI: 10.7270/Q2GB23JK
					More data for this Ligand-Target Pair
Tubulin beta-2B chain (Bos taurus)	BDBM50159557 (1-Methyl-5-[(E)-2-(3,4,5-trimethoxy-phenyl)-vinyl]...) Show SMILES COc1cc(\C=C\c2ccc3n(C)ccc3c2)cc(OC)c1OC Show InChI InChI=1S/C20H21NO3/c1-21-10-9-16-11-14(7-8-17(16)21)5-6-15-12-18(22-2)20(24-4)19(13-15)23-3/h5-13H,1-4H3/b6-5+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Salamanca Curated by ChEMBL					Assay Description In vitro inhibitory concentration value against bovine brain tubulin polymerization				J Med Chem 48: 556-68 (2005) Article DOI: 10.1021/jm0310737 BindingDB Entry DOI: 10.7270/Q2GB23JK
					More data for this Ligand-Target Pair