Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50000809   

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))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	6.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut für Pharmazeutische und Medizinische Chemie der Universität Münster, Corrensstra?e 48, D-48149 Münster, Germany. Curated by ChEMBL					Assay Description Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis				Bioorg Med Chem 25: 5365-5372 (2017) Article DOI: 10.1016/j.bmc.2017.07.059 BindingDB Entry DOI: 10.7270/Q25M6856
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glutamate receptor ionotropic, NMDA 1/2B (Homo sapiens (Human))	BDBM50007677 ((+)-threo 4-[2-(4-Benzyl-piperidin-1-yl)-1-hydroxy...) Show SMILES C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 Show InChI InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut für Pharmazeutische und Medizinische Chemie der Universität Münster, Corrensstra?e 48, D-48149 Münster, Germany. Curated by ChEMBL					Assay Description Displacement of [3H]ifenprodil from human NR1-1a/NR2B receptor expressed in Mouse L(tk-) cell membranes incubated for 120 mins by scintillation count...				Bioorg Med Chem 25: 5365-5372 (2017) Article DOI: 10.1016/j.bmc.2017.07.059 BindingDB Entry DOI: 10.7270/Q25M6856
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50260843 (CHEMBL4075349) Show SMILES Oc1ccc2CCN(CCCCc3ccccc3)CC(C=C)c2c1 Show InChI InChI=1S/C22H27NO/c1-2-19-17-23(14-7-6-10-18-8-4-3-5-9-18)15-13-20-11-12-21(24)16-22(19)20/h2-5,8-9,11-12,16,19,24H,1,6-7,10,13-15,17H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	48	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut für Pharmazeutische und Medizinische Chemie der Universität Münster, Corrensstra?e 48, D-48149 Münster, Germany. Curated by ChEMBL					Assay Description Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis				Bioorg Med Chem 25: 5365-5372 (2017) Article DOI: 10.1016/j.bmc.2017.07.059 BindingDB Entry DOI: 10.7270/Q25M6856
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50260844 (CHEMBL4088218) Show SMILES COc1ccc2CCN(CCCCc3ccccc3)CC(CO)c2c1 Show InChI InChI=1S/C22H29NO2/c1-25-21-11-10-19-12-14-23(16-20(17-24)22(19)15-21)13-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,15,20,24H,5-6,9,12-14,16-17H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut für Pharmazeutische und Medizinische Chemie der Universität Münster, Corrensstra?e 48, D-48149 Münster, Germany. Curated by ChEMBL					Assay Description Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis				Bioorg Med Chem 25: 5365-5372 (2017) Article DOI: 10.1016/j.bmc.2017.07.059 BindingDB Entry DOI: 10.7270/Q25M6856
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B (Homo sapiens (Human))	BDBM50331291 ((+/-)-3-(4-Phenylbutyl)-2,3,4,5-tetrahydro-1H-3-be...) Show SMILES OC1CN(CCCCc2ccccc2)CCc2cc(O)ccc12 Show InChI InChI=1S/C20H25NO2/c22-18-9-10-19-17(14-18)11-13-21(15-20(19)23)12-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-10,14,20,22-23H,4-5,8,11-13,15H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	84	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut für Pharmazeutische und Medizinische Chemie der Universität Münster, Corrensstra?e 48, D-48149 Münster, Germany. Curated by ChEMBL					Assay Description Displacement of [3H]ifenprodil from human NR1-1a/NR2B receptor expressed in Mouse L(tk-) cell membranes incubated for 120 mins by scintillation count...				Bioorg Med Chem 25: 5365-5372 (2017) Article DOI: 10.1016/j.bmc.2017.07.059 BindingDB Entry DOI: 10.7270/Q25M6856
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50009307 (DITOLYLGUANIDINE | Di-o-tolylguanidine) Show SMILES Cc1ccccc1NC(=N)Nc1ccccc1C Show InChI InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	89	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut für Pharmazeutische und Medizinische Chemie der Universität Münster, Corrensstra?e 48, D-48149 Münster, Germany. Curated by ChEMBL					Assay Description Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis				Bioorg Med Chem 25: 5365-5372 (2017) Article DOI: 10.1016/j.bmc.2017.07.059 BindingDB Entry DOI: 10.7270/Q25M6856
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50260842 (CHEMBL4065052) Show SMILES COc1ccc2CCN(CCCCc3ccccc3)CC(C=C)c2c1 Show InChI InChI=1S/C23H29NO/c1-3-20-18-24(15-8-7-11-19-9-5-4-6-10-19)16-14-21-12-13-22(25-2)17-23(20)21/h3-6,9-10,12-13,17,20H,1,7-8,11,14-16,18H2,2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	122	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut für Pharmazeutische und Medizinische Chemie der Universität Münster, Corrensstra?e 48, D-48149 Münster, Germany. Curated by ChEMBL					Assay Description Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis				Bioorg Med Chem 25: 5365-5372 (2017) Article DOI: 10.1016/j.bmc.2017.07.059 BindingDB Entry DOI: 10.7270/Q25M6856
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B (Homo sapiens (Human))	BDBM50260843 (CHEMBL4075349) Show SMILES Oc1ccc2CCN(CCCCc3ccccc3)CC(C=C)c2c1 Show InChI InChI=1S/C22H27NO/c1-2-19-17-23(14-7-6-10-18-8-4-3-5-9-18)15-13-20-11-12-21(24)16-22(19)20/h2-5,8-9,11-12,16,19,24H,1,6-7,10,13-15,17H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	157	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut für Pharmazeutische und Medizinische Chemie der Universität Münster, Corrensstra?e 48, D-48149 Münster, Germany. Curated by ChEMBL					Assay Description Displacement of [3H]ifenprodil from human NR1-1a/NR2B receptor expressed in Mouse L(tk-) cell membranes incubated for 120 mins by scintillation count...				Bioorg Med Chem 25: 5365-5372 (2017) Article DOI: 10.1016/j.bmc.2017.07.059 BindingDB Entry DOI: 10.7270/Q25M6856
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50331293 (7-methoxy-3-(4-phenylbutyl)-2,3,4,5-tetrahydro-1H-...) Show SMILES COc1ccc2C(O)CN(CCCCc3ccccc3)CCc2c1 Show InChI InChI=1S/C21H27NO2/c1-24-19-10-11-20-18(15-19)12-14-22(16-21(20)23)13-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10-11,15,21,23H,5-6,9,12-14,16H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	182	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut für Pharmazeutische und Medizinische Chemie der Universität Münster, Corrensstra?e 48, D-48149 Münster, Germany. Curated by ChEMBL					Assay Description Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis				Bioorg Med Chem 25: 5365-5372 (2017) Article DOI: 10.1016/j.bmc.2017.07.059 BindingDB Entry DOI: 10.7270/Q25M6856
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50331291 ((+/-)-3-(4-Phenylbutyl)-2,3,4,5-tetrahydro-1H-3-be...) Show SMILES OC1CN(CCCCc2ccccc2)CCc2cc(O)ccc12 Show InChI InChI=1S/C20H25NO2/c22-18-9-10-19-17(14-18)11-13-21(15-20(19)23)12-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-10,14,20,22-23H,4-5,8,11-13,15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	194	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut für Pharmazeutische und Medizinische Chemie der Universität Münster, Corrensstra?e 48, D-48149 Münster, Germany. Curated by ChEMBL					Assay Description Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis				Bioorg Med Chem 25: 5365-5372 (2017) Article DOI: 10.1016/j.bmc.2017.07.059 BindingDB Entry DOI: 10.7270/Q25M6856
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B (Homo sapiens (Human))	BDBM50260842 (CHEMBL4065052) Show SMILES COc1ccc2CCN(CCCCc3ccccc3)CC(C=C)c2c1 Show InChI InChI=1S/C23H29NO/c1-3-20-18-24(15-8-7-11-19-9-5-4-6-10-19)16-14-21-12-13-22(25-2)17-23(20)21/h3-6,9-10,12-13,17,20H,1,7-8,11,14-16,18H2,2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	472	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut für Pharmazeutische und Medizinische Chemie der Universität Münster, Corrensstra?e 48, D-48149 Münster, Germany. Curated by ChEMBL					Assay Description Displacement of [3H]ifenprodil from human NR1-1a/NR2B receptor expressed in Mouse L(tk-) cell membranes incubated for 120 mins by scintillation count...				Bioorg Med Chem 25: 5365-5372 (2017) Article DOI: 10.1016/j.bmc.2017.07.059 BindingDB Entry DOI: 10.7270/Q25M6856
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B (Homo sapiens (Human))	BDBM50260844 (CHEMBL4088218) Show SMILES COc1ccc2CCN(CCCCc3ccccc3)CC(CO)c2c1 Show InChI InChI=1S/C22H29NO2/c1-25-21-11-10-19-12-14-23(16-20(17-24)22(19)15-21)13-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,15,20,24H,5-6,9,12-14,16-17H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	606	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut für Pharmazeutische und Medizinische Chemie der Universität Münster, Corrensstra?e 48, D-48149 Münster, Germany. Curated by ChEMBL					Assay Description Displacement of [3H]ifenprodil from human NR1-1a/NR2B receptor expressed in Mouse L(tk-) cell membranes incubated for 120 mins by scintillation count...				Bioorg Med Chem 25: 5365-5372 (2017) Article DOI: 10.1016/j.bmc.2017.07.059 BindingDB Entry DOI: 10.7270/Q25M6856
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B (Homo sapiens (Human))	BDBM50331293 (7-methoxy-3-(4-phenylbutyl)-2,3,4,5-tetrahydro-1H-...) Show SMILES COc1ccc2C(O)CN(CCCCc3ccccc3)CCc2c1 Show InChI InChI=1S/C21H27NO2/c1-24-19-10-11-20-18(15-19)12-14-22(16-21(20)23)13-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10-11,15,21,23H,5-6,9,12-14,16H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	706	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut für Pharmazeutische und Medizinische Chemie der Universität Münster, Corrensstra?e 48, D-48149 Münster, Germany. Curated by ChEMBL					Assay Description Displacement of [3H]ifenprodil from human NR1-1a/NR2B receptor expressed in Mouse L(tk-) cell membranes incubated for 120 mins by scintillation count...				Bioorg Med Chem 25: 5365-5372 (2017) Article DOI: 10.1016/j.bmc.2017.07.059 BindingDB Entry DOI: 10.7270/Q25M6856
					More data for this Ligand-Target Pair