Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50009266   

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
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50081724 ((4-{5-[1-Aza-bicyclo[2.2.2]oct-(3Z)-ylidenemethyl]...) Show SMILES CC(C)(C)OC(=O)Nc1ccc(cc1)-c1cc(C=C2CN3CCC2CC3)on1 |w:17.17,(10.93,-19.04,;11.84,-17.74,;13.3,-17.06,;12.42,-19.09,;11.06,-16.38,;9.51,-16.38,;8.73,-17.71,;8.73,-15.02,;7.17,-15.02,;6.42,-13.66,;4.89,-13.66,;4.12,-14.99,;4.87,-16.32,;6.4,-16.34,;2.59,-14.98,;1.7,-13.72,;.23,-14.2,;-1.12,-13.4,;-2.49,-14.18,;-2.49,-15.7,;-3.82,-16.48,;-3.08,-14.7,;-4.56,-15.11,;-3.82,-13.4,;-5.14,-14.18,;-5.14,-15.7,;.21,-15.72,;1.66,-16.21,)| Show InChI InChI=1S/C22H27N3O3/c1-22(2,3)27-21(26)23-18-6-4-16(5-7-18)20-13-19(28-24-20)12-17-14-25-10-8-15(17)9-11-25/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,23,26)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>10	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Science and Technology Curated by ChEMBL					Assay Description The compound was tested for its binding affinity against M1 human recombinant muscarinic receptor in CHO cells.				Bioorg Med Chem Lett 9: 2795-800 (1999) BindingDB Entry DOI: 10.7270/Q26H4GM1
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50081729 (4-{5-[1-Aza-bicyclo[2.2.2]oct-(3Z)-ylidenemethyl]-...) Show SMILES N#Cc1ccc(cc1)-c1cc(\C=C2/CN3CCC2CC3)on1 |(17.18,-15.18,;15.63,-15.18,;14.07,-15.18,;13.29,-16.5,;11.75,-16.48,;11,-15.15,;11.78,-13.82,;13.3,-13.82,;9.48,-15.14,;8.57,-13.89,;7.11,-14.36,;5.77,-13.56,;4.39,-14.34,;4.39,-15.86,;3.06,-16.64,;1.75,-15.86,;1.75,-14.34,;3.06,-13.56,;2.31,-15.27,;3.8,-14.86,;7.1,-15.89,;8.56,-16.37,)| Show InChI InChI=1S/C18H17N3O/c19-11-13-1-3-15(4-2-13)18-10-17(22-20-18)9-16-12-21-7-5-14(16)6-8-21/h1-4,9-10,14H,5-8,12H2/b16-9+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>10	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Science and Technology Curated by ChEMBL					Assay Description The compound was tested for its binding affinity against nicotinic receptor in synaptic membrane fractions from rat cerebral cortices.				Bioorg Med Chem Lett 9: 2795-800 (1999) BindingDB Entry DOI: 10.7270/Q26H4GM1
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50081733 (3-(3-Methyl-isoxazol-5-ylmethylene)-1-aza-bicyclo[...) Show SMILES Cc1cc(\C=C2/CN3CCC2CC3)on1 |THB:4:5:11.12:9.8,(26.44,-10.99,;26.13,-9.47,;24.73,-8.83,;24.91,-7.3,;23.77,-6.26,;22.3,-6.71,;22.6,-8.11,;21.23,-7.48,;19.68,-8.13,;19.47,-6.75,;20.96,-6.11,;21.02,-4.47,;21.48,-5.59,;26.43,-6.99,;27.19,-8.35,)| Show InChI InChI=1S/C12H16N2O/c1-9-6-12(15-13-9)7-11-8-14-4-2-10(11)3-5-14/h6-7,10H,2-5,8H2,1H3/b11-7+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Science and Technology Curated by ChEMBL					Assay Description Compound was tested for its binding affinity against nicotinic receptor in synaptic membrane fractions from rat cerebral cortices.				Bioorg Med Chem Lett 9: 2795-800 (1999) BindingDB Entry DOI: 10.7270/Q26H4GM1
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Science and Technology Curated by ChEMBL					Assay Description Compound was tested for its binding affinity against nicotinic receptor in synaptic membrane fractions from rat cerebral cortices.				Bioorg Med Chem Lett 9: 2795-800 (1999) BindingDB Entry DOI: 10.7270/Q26H4GM1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50081734 (3-[1-{3-[3,4-Bis-(4-methoxy-benzyloxy)-phenyl]-iso...) Show SMILES COc1ccc(COc2ccc(cc2OCc2ccc(OC)cc2)-c2cc(\C=C3/CN4CCC3C4)on2)cc1 Show InChI InChI=1S/C32H32N2O5/c1-35-27-8-3-22(4-9-27)20-37-31-12-7-24(16-32(31)38-21-23-5-10-28(36-2)11-6-23)30-17-29(39-33-30)15-26-19-34-14-13-25(26)18-34/h3-12,15-17,25H,13-14,18-21H2,1-2H3/b26-15+	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	114	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Science and Technology Curated by ChEMBL					Assay Description The compound was tested for its binding affinity against M1 human recombinant muscarinic receptor in CHO cells.				Bioorg Med Chem Lett 9: 2795-800 (1999) BindingDB Entry DOI: 10.7270/Q26H4GM1
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM39341 (11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...) Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1 Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	119	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Science and Technology Curated by ChEMBL					Assay Description Compound was tested for its binding affinity against M1 human recombinant muscarinic receptor in CHO cells.				Bioorg Med Chem Lett 9: 2795-800 (1999) BindingDB Entry DOI: 10.7270/Q26H4GM1
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50081731 (3-[1-{3-[3,4-Bis-(4-methoxy-benzyloxy)-phenyl]-iso...) Show SMILES COc1ccc(COc2ccc(cc2OCc2ccc(OC)cc2)-c2cc(\C=C3\CN4CCC3CC4)on2)cc1 |(27.17,-4.04,;28.72,-3.81,;29.65,-5.04,;31.2,-4.83,;32.13,-6.06,;31.55,-7.48,;32.49,-8.71,;34.02,-8.51,;34.97,-9.71,;34.39,-11.13,;35.32,-12.35,;36.83,-12.15,;37.41,-10.73,;36.48,-9.51,;37.06,-8.09,;38.61,-7.87,;39.19,-6.45,;40.72,-6.25,;41.31,-4.81,;40.37,-3.59,;40.95,-2.17,;39.99,-.95,;38.82,-3.81,;38.24,-5.23,;37.76,-13.35,;37.34,-14.8,;38.61,-15.67,;38.64,-17.21,;37.29,-17.99,;37.29,-19.5,;35.95,-20.27,;34.64,-19.5,;34.64,-17.99,;35.95,-17.21,;35.22,-18.91,;36.69,-18.5,;39.8,-14.73,;39.28,-13.31,;30.03,-7.7,;29.07,-6.49,)| Show InChI InChI=1S/C33H34N2O5/c1-36-28-8-3-23(4-9-28)21-38-32-12-7-26(18-33(32)39-22-24-5-10-29(37-2)11-6-24)31-19-30(40-34-31)17-27-20-35-15-13-25(27)14-16-35/h3-12,17-19,25H,13-16,20-22H2,1-2H3/b27-17-	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	247	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Science and Technology Curated by ChEMBL					Assay Description The compound was tested for its binding affinity against M1 human recombinant muscarinic receptor in CHO cells.				Bioorg Med Chem Lett 9: 2795-800 (1999) BindingDB Entry DOI: 10.7270/Q26H4GM1
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50081728 (3-[1-{3-[4-(4-Methoxy-benzyloxy)-phenyl]-isoxazol-...) Show SMILES COc1ccc(COc2ccc(cc2)-c2cc(\C=C3\CN4CCC3CC4)on2)cc1 |(27.23,-4.04,;28.76,-3.82,;29.69,-5.04,;31.24,-4.84,;32.18,-6.07,;31.6,-7.5,;32.55,-8.72,;34.08,-8.52,;35.01,-9.72,;36.53,-9.53,;37.47,-10.74,;36.89,-12.16,;35.37,-12.37,;34.43,-11.14,;37.81,-13.37,;37.39,-14.82,;38.66,-15.69,;38.69,-17.24,;37.34,-18.01,;37.34,-19.53,;36,-20.3,;34.69,-19.53,;34.69,-18.01,;36,-17.24,;35.27,-18.94,;36.75,-18.53,;39.85,-14.75,;39.34,-13.32,;30.07,-7.71,;29.11,-6.5,)| Show InChI InChI=1S/C25H26N2O3/c1-28-22-6-2-18(3-7-22)17-29-23-8-4-20(5-9-23)25-15-24(30-26-25)14-21-16-27-12-10-19(21)11-13-27/h2-9,14-15,19H,10-13,16-17H2,1H3/b21-14-	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Science and Technology Curated by ChEMBL					Assay Description The compound was tested for its binding affinity against M1 human recombinant muscarinic receptor in CHO cells.				Bioorg Med Chem Lett 9: 2795-800 (1999) BindingDB Entry DOI: 10.7270/Q26H4GM1
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50081725 (3-[1-{3-[3,4-Bis-(4-methoxy-benzyloxy)-phenyl]-iso...) Show SMILES COc1ccc(COc2ccc(cc2OCc2ccc(OC)cc2)-c2cc(\C=C3/CN4CCC3CC4)on2)cc1 |(16.41,-12.32,;15.64,-13.64,;14.09,-13.64,;13.32,-14.98,;11.77,-14.96,;11.02,-13.61,;9.47,-13.61,;8.68,-14.93,;7.13,-14.93,;6.38,-13.57,;4.87,-13.57,;4.09,-14.9,;4.84,-16.22,;6.36,-16.24,;7.13,-17.59,;6.36,-18.92,;7.12,-20.27,;6.33,-21.6,;7.09,-22.94,;8.63,-22.95,;9.41,-24.29,;10.95,-24.29,;9.42,-21.6,;8.65,-20.27,;2.58,-14.89,;1.69,-13.64,;.23,-14.11,;-1.12,-13.32,;-2.47,-14.09,;-2.47,-15.6,;-3.8,-16.38,;-5.11,-15.6,;-5.11,-14.09,;-3.8,-13.32,;-4.53,-15.01,;-3.06,-14.61,;.2,-15.63,;1.65,-16.11,;11.79,-12.29,;13.32,-12.29,)| Show InChI InChI=1S/C33H34N2O5/c1-36-28-8-3-23(4-9-28)21-38-32-12-7-26(18-33(32)39-22-24-5-10-29(37-2)11-6-24)31-19-30(40-34-31)17-27-20-35-15-13-25(27)14-16-35/h3-12,17-19,25H,13-16,20-22H2,1-2H3/b27-17+	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Science and Technology Curated by ChEMBL					Assay Description The compound was tested for its binding affinity against M1 human recombinant muscarinic receptor in CHO cells.				Bioorg Med Chem Lett 9: 2795-800 (1999) BindingDB Entry DOI: 10.7270/Q26H4GM1
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50081737 (4-{5-[1-Aza-bicyclo[2.2.2]oct-(3E)-ylidenemethyl]-...) Show SMILES Oc1ccc(cc1)-c1cc(\C=C2\CN3CCC2CC3)on1 |(34.21,-8.55,;35.16,-9.76,;36.68,-9.57,;37.62,-10.79,;37.04,-12.21,;35.52,-12.42,;34.58,-11.19,;37.97,-13.42,;37.55,-14.88,;38.82,-15.76,;38.86,-17.31,;37.49,-18.09,;37.49,-19.61,;36.16,-20.39,;34.84,-19.61,;34.84,-18.09,;36.16,-17.31,;35.42,-19.02,;36.9,-18.61,;40.02,-14.82,;39.5,-13.38,)| Show InChI InChI=1S/C17H18N2O2/c20-15-3-1-13(2-4-15)17-10-16(21-18-17)9-14-11-19-7-5-12(14)6-8-19/h1-4,9-10,12,20H,5-8,11H2/b14-9-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	695	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Science and Technology Curated by ChEMBL					Assay Description The compound was tested for its binding affinity against nicotinic receptor in synaptic membrane fractions from rat cerebral cortices.				Bioorg Med Chem Lett 9: 2795-800 (1999) BindingDB Entry DOI: 10.7270/Q26H4GM1
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50081735 (4-{5-[1-Aza-bicyclo[2.2.2]oct-(3E)-ylidenemethyl]-...) Show SMILES N#Cc1ccc(cc1)-c1cc(\C=C2\CN3CCC2CC3)on1 |(33.45,-7.21,;34.25,-8.56,;35.2,-9.77,;36.73,-9.58,;37.67,-10.8,;37.08,-12.23,;35.56,-12.43,;34.62,-11.2,;38.01,-13.44,;37.59,-14.9,;38.87,-15.77,;38.9,-17.33,;37.54,-18.11,;37.54,-19.63,;36.2,-20.41,;34.88,-19.63,;34.88,-18.11,;36.2,-17.33,;35.46,-19.04,;36.94,-18.63,;40.07,-14.83,;39.55,-13.39,)| Show InChI InChI=1S/C18H17N3O/c19-11-13-1-3-15(4-2-13)18-10-17(22-20-18)9-16-12-21-7-5-14(16)6-8-21/h1-4,9-10,14H,5-8,12H2/b16-9-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	803	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Science and Technology Curated by ChEMBL					Assay Description The compound was tested for its binding affinity against nicotinic receptor in synaptic membrane fractions from rat cerebral cortices.				Bioorg Med Chem Lett 9: 2795-800 (1999) BindingDB Entry DOI: 10.7270/Q26H4GM1
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50081732 ((4-{5-[1-Aza-bicyclo[2.2.2]oct-(3E)-ylidenemethyl]...) Show SMILES CC(C)(C)OC(=O)Nc1ccc(cc1)-c1cc(C=C2CN3CCC2CC3)on1 |w:17.17,(36.02,-4.34,;34.43,-4.44,;33.01,-3.7,;35.15,-3.15,;33.85,-5.87,;34.8,-7.11,;36.35,-6.9,;34.21,-8.55,;35.16,-9.76,;34.58,-11.19,;35.51,-12.42,;37.04,-12.21,;37.62,-10.79,;36.68,-9.57,;37.97,-13.42,;37.54,-14.88,;38.82,-15.75,;38.85,-17.31,;37.49,-18.09,;37.49,-19.61,;36.15,-20.39,;36.9,-18.61,;35.42,-19.02,;36.15,-17.31,;34.83,-18.09,;34.83,-19.61,;40.02,-14.81,;39.5,-13.38,)| Show InChI InChI=1S/C22H27N3O3/c1-22(2,3)27-21(26)23-18-6-4-16(5-7-18)20-13-19(28-24-20)12-17-14-25-10-8-15(17)9-11-25/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,23,26)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	806	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Science and Technology Curated by ChEMBL					Assay Description The compound was tested for its binding affinity against M1 human recombinant muscarinic receptor in CHO cells.				Bioorg Med Chem Lett 9: 2795-800 (1999) BindingDB Entry DOI: 10.7270/Q26H4GM1
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50081736 (3-[1-{3-[4-(4-Methoxy-benzyloxy)-phenyl]-isoxazol-...) Show SMILES COc1ccc(COc2ccc(cc2)-c2cc(\C=C3/CN4CCC3CC4)on2)cc1 |(16.5,-12.38,;15.72,-13.71,;14.17,-13.71,;13.39,-15.04,;11.83,-15.04,;11.08,-13.68,;9.52,-13.68,;8.72,-15.01,;7.17,-15.01,;6.39,-16.32,;4.87,-16.3,;4.11,-14.98,;4.89,-13.65,;6.41,-13.65,;2.59,-14.96,;1.7,-13.71,;.23,-14.19,;-1.12,-13.39,;-2.48,-14.17,;-2.48,-15.69,;-3.82,-16.47,;-5.14,-15.69,;-5.14,-14.17,;-3.82,-13.39,;-4.56,-15.09,;-3.08,-14.68,;.21,-15.71,;1.66,-16.19,;11.83,-12.35,;13.39,-12.35,)| Show InChI InChI=1S/C25H26N2O3/c1-28-22-6-2-18(3-7-22)17-29-23-8-4-20(5-9-23)25-15-24(30-26-25)14-21-16-27-12-10-19(21)11-13-27/h2-9,14-15,19H,10-13,16-17H2,1H3/b21-14+	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	809	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Science and Technology Curated by ChEMBL					Assay Description The compound was tested for its binding affinity against M1 human recombinant muscarinic receptor in CHO cells.				Bioorg Med Chem Lett 9: 2795-800 (1999) BindingDB Entry DOI: 10.7270/Q26H4GM1
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50081730 (3-[1-{3-[3,4-Bis-(4-methoxy-benzyloxy)-phenyl]-iso...) Show SMILES COc1ccc(COc2ccc(cc2OCc2ccc(OC)cc2)-c2cc(\C=C3\CN4CCC3C4)on2)cc1 Show InChI InChI=1S/C32H32N2O5/c1-35-27-8-3-22(4-9-27)20-37-31-12-7-24(16-32(31)38-21-23-5-10-28(36-2)11-6-23)30-17-29(39-33-30)15-26-19-34-14-13-25(26)18-34/h3-12,15-17,25H,13-14,18-21H2,1-2H3/b26-15-	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.23E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Science and Technology Curated by ChEMBL					Assay Description The compound was tested for its binding affinity against M1 human recombinant muscarinic receptor in CHO cells.				Bioorg Med Chem Lett 9: 2795-800 (1999) BindingDB Entry DOI: 10.7270/Q26H4GM1
					More data for this Ligand-Target Pair