Compile Data Set for Download or QSAR

Found 14 hits with Last Name = 'nemecz' and Initial = 'akos'   

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
Soluble acetylcholine receptor (Aplysia Californica)	BDBM50143314 ((+)-Epibatidine | (-)-epibatidine | (1R,2R,4S)-2-(...) Show SMILES Clc1ccc(cn1)[C@H]1C[C@@H]2CC[C@H]1N2 |THB:4:7:13:11.10| Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB	7.40	-45.6	n/a	n/a	n/a	n/a	n/a	7.4	20
UC San Diego					Assay Description Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ul of 0.2 mg/ml an...				Taylor Research Group (2014) BindingDB Entry DOI: 10.7270/Q2DR2T3Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Soluble acetylcholine receptor (Aplysia Californica)	BDBM91593 (DMXB-A) Show SMILES COc1ccc(\C=C2/C=CCN=C2c2cccnc2)c(OC)c1 |c:8,11| Show InChI InChI=1S/C19H18N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3-9,11-13H,10H2,1-2H3/b15-11+	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		100	-39.3	n/a	n/a	n/a	n/a	n/a	7.4	20
UC San Diego					Assay Description Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ul of 0.2 mg/ml an...				Taylor Research Group (2014) BindingDB Entry DOI: 10.7270/Q2DR2T3Z
					More data for this Ligand-Target Pair
Soluble acetylcholine receptor (Aplysia Californica)	BDBM91594 (Tropisetron) Show SMILES [H]C12CC[C@@H](C[C@H](C1)OC(=O)c1c[nH]c3ccccc13)N2C |TLB:8:6:20:2.3| Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12?,13+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Patents Similars		109	-39.1	n/a	n/a	n/a	n/a	n/a	7.4	20
UC San Diego					Assay Description Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ul of 0.2 mg/ml an...				Taylor Research Group (2014) BindingDB Entry DOI: 10.7270/Q2DR2T3Z
					More data for this Ligand-Target Pair
Soluble acetylcholine receptor (Aplysia Californica)	BDBM82070 (CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...) Show SMILES CN1CCC[C@H]1c1cccnc1 |r| Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Similars	PDB	280	-36.8	n/a	n/a	n/a	n/a	n/a	7.4	20
UC San Diego					Assay Description Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ul of 0.2 mg/ml an...				Taylor Research Group (2014) BindingDB Entry DOI: 10.7270/Q2DR2T3Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Soluble acetylcholine receptor (Aplysia Californica)	BDBM50190786 ((R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carb...) Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)| Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars		1.50E+4	-27.1	n/a	n/a	n/a	n/a	n/a	7.4	20
UC San Diego					Assay Description Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ul of 0.2 mg/ml an...				Taylor Research Group (2014) BindingDB Entry DOI: 10.7270/Q2DR2T3Z
					More data for this Ligand-Target Pair
Soluble acetylcholine receptor (Aplysia Californica)	BDBM50161764 ((R)-4-chloro-N-(quinuclidin-3-yl)benzamide | (R)-4...) Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:10.10,TLB:9:10:14.13:16.17,(9.34,-31.61,;10.67,-32.38,;10.67,-33.92,;12,-34.69,;13.35,-33.92,;13.34,-32.37,;12,-31.6,;14.68,-34.69,;16.01,-33.92,;14.68,-36.23,;16.02,-37,;16.46,-35.89,;16.53,-37.53,;15.18,-38.13,;14.9,-39.53,;16.27,-38.89,;17.81,-39.55,;18,-38.17,)| Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars		3.30E+4	-25.1	n/a	n/a	n/a	n/a	n/a	7.4	20
UC San Diego					Assay Description Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ul of 0.2 mg/ml an...				Taylor Research Group (2014) BindingDB Entry DOI: 10.7270/Q2DR2T3Z
					More data for this Ligand-Target Pair
Soluble acetylcholine receptor (Aplysia Californica)	BDBM91595 (PHA568487) Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2OCCOc2c1 |wU:3.2,THB:2:3:6.7:9.10,(5.33,-4.62,;5.33,-3.08,;6.67,-2.31,;8,-3.08,;9.22,-2.29,;9.13,-3.83,;10.33,-5.04,;9.09,-5.75,;7.93,-4.59,;6.35,-5.14,;7.23,-4.3,;4,-2.31,;2.67,-3.08,;1.33,-2.31,;1.33,-.77,;;,1.54,;1.33,2.31,;2.67,1.54,;2.67,,;4,-.77,)| Show InChI InChI=1S/C16H20N2O3/c19-16(17-13-10-18-5-3-11(13)4-6-18)12-1-2-14-15(9-12)21-8-7-20-14/h1-2,9,11,13H,3-8,10H2,(H,17,19)/t13-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars		3.30E+4	-25.1	n/a	n/a	n/a	n/a	n/a	7.4	20
UC San Diego					Assay Description Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ul of 0.2 mg/ml an...				Taylor Research Group (2014) BindingDB Entry DOI: 10.7270/Q2DR2T3Z
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM50143314 ((+)-Epibatidine | (-)-epibatidine | (1R,2R,4S)-2-(...) Show SMILES Clc1ccc(cn1)[C@H]1C[C@@H]2CC[C@H]1N2 |THB:4:7:13:11.10| Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB	n/a	n/a	n/a	n/a	28	n/a	n/a	7.4	20
UC San Diego					Assay Description Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ul of 0.2 mg/ml an...				Taylor Research Group (2014) BindingDB Entry DOI: 10.7270/Q2DR2T3Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM82070 (CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...) Show SMILES CN1CCC[C@H]1c1cccnc1 |r| Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Similars	PDB	n/a	n/a	n/a	n/a	740	n/a	n/a	7.4	20
UC San Diego					Assay Description Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ul of 0.2 mg/ml an...				Taylor Research Group (2014) BindingDB Entry DOI: 10.7270/Q2DR2T3Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM91593 (DMXB-A) Show SMILES COc1ccc(\C=C2/C=CCN=C2c2cccnc2)c(OC)c1 |c:8,11| Show InChI InChI=1S/C19H18N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3-9,11-13H,10H2,1-2H3/b15-11+	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	n/a	n/a	2.40E+3	n/a	n/a	7.4	20
UC San Diego					Assay Description Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ul of 0.2 mg/ml an...				Taylor Research Group (2014) BindingDB Entry DOI: 10.7270/Q2DR2T3Z
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM91594 (Tropisetron) Show SMILES [H]C12CC[C@@H](C[C@H](C1)OC(=O)c1c[nH]c3ccccc13)N2C |TLB:8:6:20:2.3| Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12?,13+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Patents Similars		n/a	n/a	n/a	n/a	92	n/a	n/a	7.4	20
UC San Diego					Assay Description Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ul of 0.2 mg/ml an...				Taylor Research Group (2014) BindingDB Entry DOI: 10.7270/Q2DR2T3Z
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM50161764 ((R)-4-chloro-N-(quinuclidin-3-yl)benzamide | (R)-4...) Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:10.10,TLB:9:10:14.13:16.17,(9.34,-31.61,;10.67,-32.38,;10.67,-33.92,;12,-34.69,;13.35,-33.92,;13.34,-32.37,;12,-31.6,;14.68,-34.69,;16.01,-33.92,;14.68,-36.23,;16.02,-37,;16.46,-35.89,;16.53,-37.53,;15.18,-38.13,;14.9,-39.53,;16.27,-38.89,;17.81,-39.55,;18,-38.17,)| Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars		n/a	n/a	n/a	n/a	40	n/a	n/a	7.4	20
UC San Diego					Assay Description Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ul of 0.2 mg/ml an...				Taylor Research Group (2014) BindingDB Entry DOI: 10.7270/Q2DR2T3Z
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM50190786 ((R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carb...) Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)| Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars		n/a	n/a	n/a	n/a	4.20	n/a	n/a	7.4	20
UC San Diego					Assay Description Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ul of 0.2 mg/ml an...				Taylor Research Group (2014) BindingDB Entry DOI: 10.7270/Q2DR2T3Z
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM91595 (PHA568487) Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2OCCOc2c1 |wU:3.2,THB:2:3:6.7:9.10,(5.33,-4.62,;5.33,-3.08,;6.67,-2.31,;8,-3.08,;9.22,-2.29,;9.13,-3.83,;10.33,-5.04,;9.09,-5.75,;7.93,-4.59,;6.35,-5.14,;7.23,-4.3,;4,-2.31,;2.67,-3.08,;1.33,-2.31,;1.33,-.77,;;,1.54,;1.33,2.31,;2.67,1.54,;2.67,,;4,-.77,)| Show InChI InChI=1S/C16H20N2O3/c19-16(17-13-10-18-5-3-11(13)4-6-18)12-1-2-14-15(9-12)21-8-7-20-14/h1-2,9,11,13H,3-8,10H2,(H,17,19)/t13-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars		n/a	n/a	n/a	n/a	35	n/a	n/a	7.4	20
UC San Diego					Assay Description Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ul of 0.2 mg/ml an...				Taylor Research Group (2014) BindingDB Entry DOI: 10.7270/Q2DR2T3Z
					More data for this Ligand-Target Pair