Compile Data Set for Download or QSAR

Found 31 hits with Last Name = 'porzel' and Initial = 'a'   

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
Cholinesterase (Equus caballus (Horse))	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 GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Plant Biochemistry Curated by ChEMBL					Assay Description Inhibition of equine serum BChE by Ellman's method				Bioorg Med Chem 18: 2173-7 (2010) Article DOI: 10.1016/j.bmc.2010.01.074 BindingDB Entry DOI: 10.7270/Q2R78G5X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50536193 (CHEMBL548646 | GNF-Pf-1447 | TCMDC-125419) Show SMILES C1Cc2ccccc2CN1c1cc(nc(n1)-c1ccncc1)-c1cccnc1 Show InChI InChI=1S/C23H19N5/c1-2-5-20-16-28(13-9-17(20)4-1)22-14-21(19-6-3-10-25-15-19)26-23(27-22)18-7-11-24-12-8-18/h1-8,10-12,14-15H,9,13,16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using Diethoxyfluore...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028 BindingDB Entry DOI: 10.7270/Q2H41VZX
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50536191 (CHEMBL4584780) Show SMILES C1CN(CCO1)C1CCN(CC1)c1cc(nc(n1)-c1ccncc1)-c1cccnc1 Show InChI InChI=1S/C23H26N6O/c1-2-19(17-25-7-1)21-16-22(27-23(26-21)18-3-8-24-9-4-18)29-10-5-20(6-11-29)28-12-14-30-15-13-28/h1-4,7-9,16-17,20H,5-6,10-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using Diethoxyfluore...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028 BindingDB Entry DOI: 10.7270/Q2H41VZX
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50536194 (CHEMBL4569641) Show SMILES C(C1CCN(CC1)c1cc(nc(n1)-c1ccncc1)-c1cccnc1)N1CCOCC1 Show InChI InChI=1S/C24H28N6O/c1-2-21(17-26-7-1)22-16-23(28-24(27-22)20-3-8-25-9-4-20)30-10-5-19(6-11-30)18-29-12-14-31-15-13-29/h1-4,7-9,16-17,19H,5-6,10-15,18H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using Diethoxyfluore...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028 BindingDB Entry DOI: 10.7270/Q2H41VZX
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50536191 (CHEMBL4584780) Show SMILES C1CN(CCO1)C1CCN(CC1)c1cc(nc(n1)-c1ccncc1)-c1cccnc1 Show InChI InChI=1S/C23H26N6O/c1-2-19(17-25-7-1)21-16-22(27-23(26-21)18-3-8-24-9-4-18)29-10-5-20(6-11-29)28-12-14-30-15-13-28/h1-4,7-9,16-17,20H,5-6,10-15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using 7-methoxy-4-(a...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028 BindingDB Entry DOI: 10.7270/Q2H41VZX
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50536194 (CHEMBL4569641) Show SMILES C(C1CCN(CC1)c1cc(nc(n1)-c1ccncc1)-c1cccnc1)N1CCOCC1 Show InChI InChI=1S/C24H28N6O/c1-2-21(17-26-7-1)22-16-23(28-24(27-22)20-3-8-25-9-4-20)30-10-5-19(6-11-30)18-29-12-14-31-15-13-29/h1-4,7-9,16-17,19H,5-6,10-15,18H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using 7-methoxy-4-(a...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028 BindingDB Entry DOI: 10.7270/Q2H41VZX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Bos taurus (bovine))	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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	710	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Plant Biochemistry Curated by ChEMBL					Assay Description Inhibition of bovine AChE by Elman's method				Bioorg Med Chem 18: 2173-7 (2010) Article DOI: 10.1016/j.bmc.2010.01.074 BindingDB Entry DOI: 10.7270/Q2R78G5X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Equus caballus (Horse))	BDBM50004000 ((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...) Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 |r| Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.34E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Plant Biochemistry Curated by ChEMBL					Assay Description Inhibition of equine serum BChE by Ellman's method				Bioorg Med Chem 18: 2173-7 (2010) Article DOI: 10.1016/j.bmc.2010.01.074 BindingDB Entry DOI: 10.7270/Q2R78G5X
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50536191 (CHEMBL4584780) Show SMILES C1CN(CCO1)C1CCN(CC1)c1cc(nc(n1)-c1ccncc1)-c1cccnc1 Show InChI InChI=1S/C23H26N6O/c1-2-19(17-25-7-1)21-16-22(27-23(26-21)18-3-8-24-9-4-18)29-10-5-20(6-11-29)28-12-14-30-15-13-28/h1-4,7-9,16-17,20H,5-6,10-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using 7-methoxy-4-(t...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028 BindingDB Entry DOI: 10.7270/Q2H41VZX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Bos taurus (bovine))	BDBM50004000 ((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...) Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 |r| Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.58E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Plant Biochemistry Curated by ChEMBL					Assay Description Inhibition of bovine AChE by Elman's method				Bioorg Med Chem 18: 2173-7 (2010) Article DOI: 10.1016/j.bmc.2010.01.074 BindingDB Entry DOI: 10.7270/Q2R78G5X
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50536194 (CHEMBL4569641) Show SMILES C(C1CCN(CC1)c1cc(nc(n1)-c1ccncc1)-c1cccnc1)N1CCOCC1 Show InChI InChI=1S/C24H28N6O/c1-2-21(17-26-7-1)22-16-23(28-24(27-22)20-3-8-25-9-4-20)30-10-5-19(6-11-30)18-29-12-14-31-15-13-29/h1-4,7-9,16-17,19H,5-6,10-15,18H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using 7-methoxy-4-(t...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028 BindingDB Entry DOI: 10.7270/Q2H41VZX
					More data for this Ligand-Target Pair
Carboxylic ester hydrolase (Equus caballus (Horse))	BDBM50222010 ((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...) Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Plant Biochemistry Curated by ChEMBL					Assay Description Inhibition of equine BChE at 100 uM by Ellman's method				J Nat Prod 70: 1529-31 (2007) Article DOI: 10.1021/np070259w BindingDB Entry DOI: 10.7270/Q2GT5P1V
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50536191 (CHEMBL4584780) Show SMILES C1CN(CCO1)C1CCN(CC1)c1cc(nc(n1)-c1ccncc1)-c1cccnc1 Show InChI InChI=1S/C23H26N6O/c1-2-19(17-25-7-1)21-16-22(27-23(26-21)18-3-8-24-9-4-18)29-10-5-20(6-11-29)28-12-14-30-15-13-28/h1-4,7-9,16-17,20H,5-6,10-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP2C19 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using 3-Cyano-7-Eth...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028 BindingDB Entry DOI: 10.7270/Q2H41VZX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Bos taurus (bovine))	BDBM10404 ((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...) Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12| Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	8.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Plant Biochemistry Curated by ChEMBL					Assay Description Inhibition of bovine AChE by Elman's method				Bioorg Med Chem 18: 2173-7 (2010) Article DOI: 10.1016/j.bmc.2010.01.074 BindingDB Entry DOI: 10.7270/Q2R78G5X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Bos taurus (bovine))	BDBM50308337 (CHEMBL589070 | Infractopicrin) Show SMILES O=c1cc2CCC[n+]3ccc4c5ccccc5n1c4c23 Show InChI InChI=1S/C17H13N2O/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18/h1-2,5-7,9-10H,3-4,8H2/q+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.72E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Plant Biochemistry Curated by ChEMBL					Assay Description Inhibition of bovine AChE by Elman's method				Bioorg Med Chem 18: 2173-7 (2010) Article DOI: 10.1016/j.bmc.2010.01.074 BindingDB Entry DOI: 10.7270/Q2R78G5X
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50550150 (CHEMBL4764214) Show SMILES Clc1ccc2nc(NCCC3CCOCC3)cc(C(=O)NCCN3CCCC3)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	>1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ERG by IonWorks patch-clamp electrophysiology method				Citation and Details BindingDB Entry DOI: 10.7270/Q2J67MKC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50550151 (CHEMBL4783407) Show SMILES Fc1ccc2nc(cc(C(=O)NCCN3CCCC3)c2c1)-c1ccc(cc1)S(=O)(=O)N1CCOCC1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ERG by IonWorks patch-clamp electrophysiology method				Citation and Details BindingDB Entry DOI: 10.7270/Q2J67MKC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50550149 (CHEMBL4781713) Show SMILES Clc1ccc2nc(NCCCCN3CCOCC3)cc(C(=O)NCCN3CCCC3)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	>1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ERG by IonWorks patch-clamp electrophysiology method				Citation and Details BindingDB Entry DOI: 10.7270/Q2J67MKC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50550148 (CHEMBL4756468) Show SMILES Fc1ccc2nc(NCCCN3CCOCC3)cc(C(=O)NCCN3CCCC3)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	>1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ERG by IonWorks patch-clamp electrophysiology method				Citation and Details BindingDB Entry DOI: 10.7270/Q2J67MKC
					More data for this Ligand-Target Pair
Acetylcholinesterase (Bos taurus (bovine))	BDBM50308338 (10-Hydroxy-infractopicrin | CHEMBL589071) Show SMILES Oc1ccc2c(c1)c1cc[n+]3CCCc4cc(=O)n2c1c34 Show InChI InChI=1S/C17H12N2O2/c20-11-3-4-14-13(9-11)12-5-7-18-6-1-2-10-8-15(21)19(14)17(12)16(10)18/h3-5,7-9H,1-2,6H2/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.27E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Plant Biochemistry Curated by ChEMBL					Assay Description Inhibition of bovine AChE by Elman's method				Bioorg Med Chem 18: 2173-7 (2010) Article DOI: 10.1016/j.bmc.2010.01.074 BindingDB Entry DOI: 10.7270/Q2R78G5X
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50550147 (DDD-107498 | DDD107498 | DDD498 | M-5717 | M5717 |...) Show SMILES Fc1ccc2nc(cc(C(=O)NCCN3CCCC3)c2c1)-c1ccc(CN2CCOCC2)cc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	PubMed	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ERG by IonWorks patch-clamp electrophysiology method				Citation and Details BindingDB Entry DOI: 10.7270/Q2J67MKC
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM10404 ((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...) Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12| Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.44E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Plant Biochemistry Curated by ChEMBL					Assay Description Inhibition of equine serum BChE by Ellman's method				Bioorg Med Chem 18: 2173-7 (2010) Article DOI: 10.1016/j.bmc.2010.01.074 BindingDB Entry DOI: 10.7270/Q2R78G5X
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50536194 (CHEMBL4569641) Show SMILES C(C1CCN(CC1)c1cc(nc(n1)-c1ccncc1)-c1cccnc1)N1CCOCC1 Show InChI InChI=1S/C24H28N6O/c1-2-21(17-26-7-1)22-16-23(28-24(27-22)20-3-8-25-9-4-20)30-10-5-19(6-11-30)18-29-12-14-31-15-13-29/h1-4,7-9,16-17,19H,5-6,10-15,18H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP2C19 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using 3-Cyano-7-Eth...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028 BindingDB Entry DOI: 10.7270/Q2H41VZX
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50536192 (CHEMBL4570567) Show SMILES Cc1cc(cc(C)n1)-c1nc(cc(n1)-c1cccnc1)N1CCC(CC1)N1CCOCC1 Show InChI InChI=1S/C25H30N6O/c1-18-14-21(15-19(2)27-18)25-28-23(20-4-3-7-26-17-20)16-24(29-25)31-8-5-22(6-9-31)30-10-12-32-13-11-30/h3-4,7,14-17,22H,5-6,8-13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using Diethoxyfluore...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028 BindingDB Entry DOI: 10.7270/Q2H41VZX
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50536192 (CHEMBL4570567) Show SMILES Cc1cc(cc(C)n1)-c1nc(cc(n1)-c1cccnc1)N1CCC(CC1)N1CCOCC1 Show InChI InChI=1S/C25H30N6O/c1-18-14-21(15-19(2)27-18)25-28-23(20-4-3-7-26-17-20)16-24(29-25)31-8-5-22(6-9-31)30-10-12-32-13-11-30/h3-4,7,14-17,22H,5-6,8-13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP2C19 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using 3-Cyano-7-Eth...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028 BindingDB Entry DOI: 10.7270/Q2H41VZX
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50536192 (CHEMBL4570567) Show SMILES Cc1cc(cc(C)n1)-c1nc(cc(n1)-c1cccnc1)N1CCC(CC1)N1CCOCC1 Show InChI InChI=1S/C25H30N6O/c1-18-14-21(15-19(2)27-18)25-28-23(20-4-3-7-26-17-20)16-24(29-25)31-8-5-22(6-9-31)30-10-12-32-13-11-30/h3-4,7,14-17,22H,5-6,8-13H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using 7-methoxy-4-(a...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028 BindingDB Entry DOI: 10.7270/Q2H41VZX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Bos taurus (bovine))	BDBM50222010 ((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...) Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.33E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Plant Biochemistry Curated by ChEMBL					Assay Description Inhibition of bovine AChE at 100 uM by Ellman's method				J Nat Prod 70: 1529-31 (2007) Article DOI: 10.1021/np070259w BindingDB Entry DOI: 10.7270/Q2GT5P1V
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50536192 (CHEMBL4570567) Show SMILES Cc1cc(cc(C)n1)-c1nc(cc(n1)-c1cccnc1)N1CCC(CC1)N1CCOCC1 Show InChI InChI=1S/C25H30N6O/c1-18-14-21(15-19(2)27-18)25-28-23(20-4-3-7-26-17-20)16-24(29-25)31-8-5-22(6-9-31)30-10-12-32-13-11-30/h3-4,7,14-17,22H,5-6,8-13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using 7-methoxy-4-(t...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028 BindingDB Entry DOI: 10.7270/Q2H41VZX
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50536191 (CHEMBL4584780) Show SMILES C1CN(CCO1)C1CCN(CC1)c1cc(nc(n1)-c1ccncc1)-c1cccnc1 Show InChI InChI=1S/C23H26N6O/c1-2-19(17-25-7-1)21-16-22(27-23(26-21)18-3-8-24-9-4-18)29-10-5-20(6-11-29)28-12-14-30-15-13-28/h1-4,7-9,16-17,20H,5-6,10-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using Ethoxyresorufi...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028 BindingDB Entry DOI: 10.7270/Q2H41VZX
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50536194 (CHEMBL4569641) Show SMILES C(C1CCN(CC1)c1cc(nc(n1)-c1ccncc1)-c1cccnc1)N1CCOCC1 Show InChI InChI=1S/C24H28N6O/c1-2-21(17-26-7-1)22-16-23(28-24(27-22)20-3-8-25-9-4-20)30-10-5-19(6-11-30)18-29-12-14-31-15-13-29/h1-4,7-9,16-17,19H,5-6,10-15,18H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using Ethoxyresorufi...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028 BindingDB Entry DOI: 10.7270/Q2H41VZX
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50536192 (CHEMBL4570567) Show SMILES Cc1cc(cc(C)n1)-c1nc(cc(n1)-c1cccnc1)N1CCC(CC1)N1CCOCC1 Show InChI InChI=1S/C25H30N6O/c1-18-14-21(15-19(2)27-18)25-28-23(20-4-3-7-26-17-20)16-24(29-25)31-8-5-22(6-9-31)30-10-12-32-13-11-30/h3-4,7,14-17,22H,5-6,8-13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using Ethoxyresorufi...				J Med Chem 59: 6101-20 (2016) Article DOI: 10.1021/acs.jmedchem.6b00028 BindingDB Entry DOI: 10.7270/Q2H41VZX
					More data for this Ligand-Target Pair