Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 1253   

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
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10439 ((5S)-5-[(10-{[(5S)-2-oxo-1,2,5,6,7,8-hexahydroquin...) Show SMILES O=c1ccc2[C@H](CCCc2[nH]1)NCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C28H42N4O2/c33-27-17-15-21-23(11-9-13-25(21)31-27)29-19-7-5-3-1-2-4-6-8-20-30-24-12-10-14-26-22(24)16-18-28(34)32-26/h15-18,23-24,29-30H,1-14,19-20H2,(H,31,33)(H,32,34)/t23-,24-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.800	-51.4	2.40	n/a	n/a	n/a	n/a	7.0	22
Weizmann Institute of Science					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Am Chem Soc 125: 363-73 (2003) Article DOI: 10.1021/ja021111w BindingDB Entry DOI: 10.7270/Q26D5R69
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10440 ((5S)-5-[(12-{[(5S)-2-oxo-1,2,5,6,7,8-hexahydroquin...) Show SMILES O=c1ccc2[C@H](CCCc2[nH]1)NCCCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C30H46N4O2/c35-29-19-17-23-25(13-11-15-27(23)33-29)31-21-9-7-5-3-1-2-4-6-8-10-22-32-26-14-12-16-28-24(26)18-20-30(36)34-28/h17-20,25-26,31-32H,1-16,21-22H2,(H,33,35)(H,34,36)/t25-,26-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	4.5	-47.2	16	n/a	n/a	n/a	n/a	7.0	22
Weizmann Institute of Science					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Am Chem Soc 125: 363-73 (2003) Article DOI: 10.1021/ja021111w BindingDB Entry DOI: 10.7270/Q26D5R69
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Rattus norvegicus (rat))	BDBM10440 ((5S)-5-[(12-{[(5S)-2-oxo-1,2,5,6,7,8-hexahydroquin...) Show SMILES O=c1ccc2[C@H](CCCc2[nH]1)NCCCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C30H46N4O2/c35-29-19-17-23-25(13-11-15-27(23)33-29)31-21-9-7-5-3-1-2-4-6-8-10-22-32-26-14-12-16-28-24(26)18-20-30(36)34-28/h17-20,25-26,31-32H,1-16,21-22H2,(H,33,35)(H,34,36)/t25-,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	19.6	-43.6	52	n/a	n/a	n/a	n/a	7.0	22
Weizmann Institute of Science					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Am Chem Soc 125: 363-73 (2003) Article DOI: 10.1021/ja021111w BindingDB Entry DOI: 10.7270/Q26D5R69
					More data for this Ligand-Target Pair
Acetylcholinesterase (Rattus norvegicus (rat))	BDBM10441 ((+)-Huperzine A | (+/-)Huperzine A | (-)-Huperzine...) Show SMILES C\C=C1/C2Cc3[nH]c(=O)ccc3C1(N)CC(C)=C2 |c:18,TLB:10:11:2:17.15.14,THB:1:2:4.5.11:17.15.14| Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	47.1	-41.4	114	n/a	n/a	n/a	n/a	7.0	22
Weizmann Institute of Science					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Am Chem Soc 125: 363-73 (2003) Article DOI: 10.1021/ja021111w BindingDB Entry DOI: 10.7270/Q26D5R69
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10441 ((+)-Huperzine A | (+/-)Huperzine A | (-)-Huperzine...) Show SMILES C\C=C1/C2Cc3[nH]c(=O)ccc3C1(N)CC(C)=C2 |c:18,TLB:10:11:2:17.15.14,THB:1:2:4.5.11:17.15.14| Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	175	-38.2	414	n/a	n/a	n/a	n/a	7.0	22
Weizmann Institute of Science					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Am Chem Soc 125: 363-73 (2003) Article DOI: 10.1021/ja021111w BindingDB Entry DOI: 10.7270/Q26D5R69
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Rattus norvegicus (rat))	BDBM10439 ((5S)-5-[(10-{[(5S)-2-oxo-1,2,5,6,7,8-hexahydroquin...) Show SMILES O=c1ccc2[C@H](CCCc2[nH]1)NCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C28H42N4O2/c33-27-17-15-21-23(11-9-13-25(21)31-27)29-19-7-5-3-1-2-4-6-8-20-30-24-12-10-14-26-22(24)16-18-28(34)32-26/h15-18,23-24,29-30H,1-14,19-20H2,(H,31,33)(H,32,34)/t23-,24-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	151	n/a	n/a	n/a	n/a	7.0	22
Weizmann Institute of Science					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Am Chem Soc 125: 363-73 (2003) Article DOI: 10.1021/ja021111w BindingDB Entry DOI: 10.7270/Q26D5R69
					More data for this Ligand-Target Pair