Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 5724   

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
Acetylcholine-binding protein (Lymnaea stagnalis)	BDBM10759 (2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...) Show SMILES CC(=O)OCC[N+](C)(C)C Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	458	n/a	n/a	n/a	7.4	25
Beactica AB					Assay Description Interaction assay using AChBP.				Biochemistry 49: 8143-54 (2010) Article DOI: 10.1021/bi1006354 BindingDB Entry DOI: 10.7270/Q2TB15HP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholine-binding protein (Lymnaea stagnalis)	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/SwissProt B.MOAD GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	40.7	n/a	n/a	n/a	7.4	25
Beactica AB					Assay Description Interaction assay using AChBP.				Biochemistry 49: 8143-54 (2010) Article DOI: 10.1021/bi1006354 BindingDB Entry DOI: 10.7270/Q2TB15HP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholine-binding protein (Lymnaea stagnalis)	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/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	0.0835	n/a	n/a	n/a	7.4	25
Beactica AB					Assay Description Interaction assay using AChBP.				Biochemistry 49: 8143-54 (2010) Article DOI: 10.1021/bi1006354 BindingDB Entry DOI: 10.7270/Q2TB15HP
					More data for this Ligand-Target Pair
Acetylcholine-binding protein (Lymnaea stagnalis)	BDBM10759 (2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...) Show SMILES CC(=O)OCC[N+](C)(C)C Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	3.85E+3	n/a	n/a	n/a	7.4	25
Beactica AB					Assay Description Interaction assay using AChBP.				Biochemistry 49: 8143-54 (2010) Article DOI: 10.1021/bi1006354 BindingDB Entry DOI: 10.7270/Q2TB15HP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholine-binding protein (Lymnaea stagnalis)	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/SwissProt B.MOAD GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	310	n/a	n/a	n/a	7.4	25
Beactica AB					Assay Description Interaction assay using AChBP.				Biochemistry 49: 8143-54 (2010) Article DOI: 10.1021/bi1006354 BindingDB Entry DOI: 10.7270/Q2TB15HP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholine-binding protein (Lymnaea stagnalis)	BDBM92878 (Quinuclidine analogue, 5) Show SMILES O=C(N[C@@H]1C2CCN(CC2)C1Cc1cccnc1)c1cc2ccccc2o1 |r,wU:3.2,(7.05,2.04,;7.05,3.58,;5.72,4.35,;4.39,3.58,;3.05,4.35,;1.72,3.58,;1.72,2.04,;3.05,1.27,;2.83,2.56,;3.77,3.23,;4.39,2.04,;5.72,1.27,;5.72,-.27,;4.39,-1.04,;4.39,-2.58,;5.72,-3.35,;7.05,-2.58,;7.05,-1.04,;8.39,4.35,;9.53,3.31,;10.87,4.08,;12.33,3.61,;13.47,4.64,;13.15,6.15,;11.69,6.62,;10.55,5.59,;9.01,5.75,)| Show InChI InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18?,21-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	12.8	n/a	n/a	n/a	7.4	25
Beactica AB					Assay Description Interaction assay using AChBP.				Biochemistry 49: 8143-54 (2010) Article DOI: 10.1021/bi1006354 BindingDB Entry DOI: 10.7270/Q2TB15HP
					More data for this Ligand-Target Pair
Acetylcholine-binding protein (Lymnaea stagnalis)	BDBM50119572 (CHEMBL142049 | Dimethyl-(2-pyridin-3-yl-ethyl)-ami...) Show SMILES CN(C)CCc1cccnc1 Show InChI InChI=1S/C9H14N2/c1-11(2)7-5-9-4-3-6-10-8-9/h3-4,6,8H,5,7H2,1-2H3	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	4.25E+3	n/a	n/a	n/a	7.4	25
Beactica AB					Assay Description Interaction assay using AChBP.				Biochemistry 49: 8143-54 (2010) Article DOI: 10.1021/bi1006354 BindingDB Entry DOI: 10.7270/Q2TB15HP
					More data for this Ligand-Target Pair
Acetylcholine-binding protein (Lymnaea stagnalis)	BDBM92875 (Quinuclidine analogue, 2) Show SMILES N[C@@H]1C2CCN(CC2)C1Cc1cccnc1 |r,wU:1.0,(5.72,4.35,;4.39,3.58,;3.05,4.35,;1.72,3.58,;1.72,2.04,;3.05,1.27,;2.83,2.56,;3.77,3.23,;4.39,2.04,;5.72,1.27,;5.72,-.27,;4.39,-1.04,;4.39,-2.58,;5.72,-3.35,;7.05,-2.58,;7.05,-1.04,)| Show InChI InChI=1S/C13H19N3/c14-13-11-3-6-16(7-4-11)12(13)8-10-2-1-5-15-9-10/h1-2,5,9,11-13H,3-4,6-8,14H2/t12?,13-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	345	n/a	n/a	n/a	7.4	25
Beactica AB					Assay Description Interaction assay using AChBP.				Biochemistry 49: 8143-54 (2010) Article DOI: 10.1021/bi1006354 BindingDB Entry DOI: 10.7270/Q2TB15HP
					More data for this Ligand-Target Pair
Acetylcholine-binding protein (Lymnaea stagnalis)	BDBM92876 (Quinuclidine analogue, 3) Show SMILES O=C(N[C@@H]1C2CCN(CC2)C1Cc1cccnc1)c1ccccc1 |r,wU:3.2,(7.05,2.04,;7.05,3.58,;5.72,4.35,;4.39,3.58,;3.05,4.35,;1.72,3.58,;1.72,2.04,;3.05,1.27,;2.83,2.56,;3.77,3.23,;4.39,2.04,;5.72,1.27,;5.72,-.27,;4.39,-1.04,;4.39,-2.58,;5.72,-3.35,;7.05,-2.58,;7.05,-1.04,;8.39,4.35,;8.39,5.89,;9.72,6.66,;11.05,5.89,;11.05,4.35,;9.72,3.58,)| Show InChI InChI=1S/C20H23N3O/c24-20(17-6-2-1-3-7-17)22-19-16-8-11-23(12-9-16)18(19)13-15-5-4-10-21-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2,(H,22,24)/t18?,19-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	141	n/a	n/a	n/a	7.4	25
Beactica AB					Assay Description Interaction assay using AChBP.				Biochemistry 49: 8143-54 (2010) Article DOI: 10.1021/bi1006354 BindingDB Entry DOI: 10.7270/Q2TB15HP
					More data for this Ligand-Target Pair
Acetylcholine-binding protein (Lymnaea stagnalis)	BDBM92877 (Quinuclidine analogue, 4) Show SMILES Brc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)C1Cc1cccnc1 |r,wU:10.10,(12.27,6.78,;11.05,5.89,;9.72,6.66,;8.39,5.89,;8.39,4.35,;9.72,3.58,;11.05,4.35,;7.05,3.58,;7.05,2.04,;5.72,4.35,;4.39,3.58,;3.05,4.35,;1.72,3.58,;1.72,2.04,;3.05,1.27,;2.83,2.56,;3.77,3.23,;4.39,2.04,;5.72,1.27,;5.72,-.27,;4.39,-1.04,;4.39,-2.58,;5.72,-3.35,;7.05,-2.58,;7.05,-1.04,)| Show InChI InChI=1S/C20H22BrN3O/c21-17-5-3-16(4-6-17)20(25)23-19-15-7-10-24(11-8-15)18(19)12-14-2-1-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,23,25)/t18?,19-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	53.5	n/a	n/a	n/a	7.4	25
Beactica AB					Assay Description Interaction assay using AChBP.				Biochemistry 49: 8143-54 (2010) Article DOI: 10.1021/bi1006354 BindingDB Entry DOI: 10.7270/Q2TB15HP
					More data for this Ligand-Target Pair
Acetylcholine-binding protein (Lymnaea stagnalis)	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/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	2.67	n/a	n/a	n/a	7.4	25
Beactica AB					Assay Description Interaction assay using AChBP.				Biochemistry 49: 8143-54 (2010) Article DOI: 10.1021/bi1006354 BindingDB Entry DOI: 10.7270/Q2TB15HP
					More data for this Ligand-Target Pair