Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 2794   

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
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM24710 (6-chloro-2-methoxyacridin-9-amine | 9-Amino-6-Chlo...) Show SMILES COc1ccc2nc3cc(Cl)ccc3c(N)c2c1 Show InChI InChI=1S/C14H11ClN2O/c1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h2-7H,1H3,(H2,16,17)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents	Article PubMed	5.80E+3	-29.6	n/a	n/a	n/a	n/a	n/a	7.4	22
University of North Carolina at Chapel Hill					Assay Description Inhibition constants were calculated by assessment of the reduction in the formation of o-nitrophenol, as monitored by a spectrophotometric assay at ...				Chem Biol 10: 341-9 (2003) Article DOI: 10.1016/s1074-5521(03)00071-1 BindingDB Entry DOI: 10.7270/Q2N014T9
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM24709 (6,9-Diamino-2-Ethoxyacridine | 7-ethoxyacridine-3,...) Show SMILES CCOc1ccc2nc3cc(N)ccc3c(N)c2c1 Show InChI InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	1.71E+4	-26.9	n/a	n/a	n/a	n/a	n/a	7.4	22
University of North Carolina at Chapel Hill					Assay Description Inhibition constants were calculated by assessment of the reduction in the formation of o-nitrophenol, as monitored by a spectrophotometric assay at ...				Chem Biol 10: 341-9 (2003) Article DOI: 10.1016/s1074-5521(03)00071-1 BindingDB Entry DOI: 10.7270/Q2N014T9
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM24710 (6-chloro-2-methoxyacridin-9-amine | 9-Amino-6-Chlo...) Show SMILES COc1ccc2nc3cc(Cl)ccc3c(N)c2c1 Show InChI InChI=1S/C14H11ClN2O/c1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h2-7H,1H3,(H2,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.4	22
University of North Carolina at Chapel Hill					Assay Description Inhibition constants were calculated by assessment of the reduction in the formation of o-nitrophenol, as monitored by a spectrophotometric assay at ...				Chem Biol 10: 341-9 (2003) Article DOI: 10.1016/s1074-5521(03)00071-1 BindingDB Entry DOI: 10.7270/Q2N014T9
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.4	22
University of North Carolina at Chapel Hill					Assay Description Inhibition constants were calculated by assessment of the reduction in the formation of o-nitrophenol, as monitored by a spectrophotometric assay at ...				Chem Biol 10: 341-9 (2003) Article DOI: 10.1016/s1074-5521(03)00071-1 BindingDB Entry DOI: 10.7270/Q2N014T9
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM24709 (6,9-Diamino-2-Ethoxyacridine | 7-ethoxyacridine-3,...) Show SMILES CCOc1ccc2nc3cc(N)ccc3c(N)c2c1 Show InChI InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.4	22
University of North Carolina at Chapel Hill					Assay Description Inhibition constants were calculated by assessment of the reduction in the formation of o-nitrophenol, as monitored by a spectrophotometric assay at ...				Chem Biol 10: 341-9 (2003) Article DOI: 10.1016/s1074-5521(03)00071-1 BindingDB Entry DOI: 10.7270/Q2N014T9
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.4	22
University of North Carolina at Chapel Hill					Assay Description Inhibition constants were calculated by assessment of the reduction in the formation of o-nitrophenol, as monitored by a spectrophotometric assay at ...				Chem Biol 10: 341-9 (2003) Article DOI: 10.1016/s1074-5521(03)00071-1 BindingDB Entry DOI: 10.7270/Q2N014T9
					More data for this Ligand-Target Pair				3D Structure (crystal)